10001 Xue Bai, Shui-xing Wu, Ying-chen Duan, et al., Turning conventional non-TADF units into high-lying reverse intersystem crossing TADF emitters: different symmetric D–A–D-type modified donor units, New J. Chem. (2022)

10002 Sahar Javaid Akram, N. M. A. Hadia, Javed Iqbal, et al., Impact of various heterocyclic π-linkers and their substitution position on the opto-electronic attributes of the A–π–D–π–A type IECIO-4F molecule: a comparative analysis, RSC Adv., 12, 20792 (2022)

10003 Muhammad Umar Saeed, Javed Iqbal, Rana Farhat Mehmood, et al., Structural modification on Dimethoxythienothiophene based non-fullerene acceptor molecule for construction of high-performance organic chromophores by employing DFT approach, J. Phys. Chem. Solids (2022)

10004 Lan-Qin Chai, Yong-Mei Chai, Xiao-Fang Zhang, Two mono- and dinuclear Bi (III) complexes combined with crystallographic, spectroscopic, antibacterial activities, MEP/HSA, and TD/DFT calculations, Appl. Organomet. Chem. (2022)

10005 Xin-Wei Sun, Ling-Ya Peng, Yuan-Jun Gao, et al. Theoretical studies on boron dimesityl-based thermally activated delayed fluorescence organic emitters: excited-state properties and mechanism, New J. Chem. (2022)

10006 Xiu-Cun Feng, Ningning Zhou, Hongke Zhou, et al., Achieving tricolor luminescence switching from a stimuli-responsive luminophore based on bisarylic methanone derivative, New J. Chem. (2022)

10007 Meixiang Wang, Xiaoxiao Niu, Rui Cao, et al., Crystal structures, Optical Analysis and Theoretical Calculations of Two Thiosemicarbazide and Semicarbazide derivatives based on Triphenylamine-thiophene, J. Mol. Struct. (2022)

10008 Xiong Li, Lifeng Zheng, Wei Tang, et al., Synthesis and Excited State Modulation of Organic Blue light Emitters Based on 2,4,6-Triphenyl-1,3,5-triazine and Carbazole Derivatives through ortho-Positioned Linking Models, New J. Chem. (2022)

10009 Ying Liu, Hongkun Zhao, Ali Farajtabar, et al., 3-Nitrophthalonitrile solubility and solvation thermodynamics in aqueous solutions, J. Chem. Thermodyn. (2022)

10010 Qian Zhang, Jie Shi, Ying Wang, et al., Research on interaction regularities and mechanisms between lactic acid and aroma compounds of Baijiu, Food Chem. (2022)

10011 Fan Xiaozhen, Liu Xing, He Zhenglin, et al., DFT study of common anions adsorption at graphene surface due to anion-π interaction, J. Mol. Model., 28, 225 (2022)

10012 Mikhail V. Il’in, Alexander S. Novikov, Dmitrii S. Bolotin, Sulfonium and Selenonium Salts as Noncovalent Organocatalysts for the Multicomponent Groebke–Blackburn–Bienaymé Reaction, J. Org. Chem. (2022)

10013 Rui Ding, Jingjing Liu, Teng Wang, Xiaomei Zhang, Bottom-up synthesis of cationic porphyrin-based porous organic polymers for highly efficient and selective recovery of gold, Chem. Eng. J., 449, 137758 (2022)

10014 Gourisankar Roymahapatra, Mrinal Kanti Dash, Anjana Ghosh, et al., Hydrogen storage on Lithium chloride/Lithium bromide surface at cryogenic temperature, Mrinal Kanti Dash, Anjana Ghosh, ES Energy Environ. (2022)

10015 Xinyu Wang, Keyang Zheng, Zhixiao Peng, et al., Exploiting Proton Masking to Protect Amino Achieve Efficient Capture CO2 by Amino-acids Deep eutectic solvents, Sep. Purif. Technol. (2022)

10016 M. Thirunavukkarasu, G. Balaji, P. Prabakaran, et al., Spectral characterization, solvation effects on topological aspects, and biological attributes of Fmoc-L-glutamic acid 5-tert-butyl ester: An effective reagent in anticancer evaluations, J. Mol. Struct. (2022)

10017 G. Bagavathi Sankar, D. Usha, Experimental and theoretical analysis of antibacterial molecule N,N,N,N-Cetyltrimethylammonium bromide, Int. J. Mech. Eng., 6, 3421 (2021)

10018 Haiming Wu, Mengzhou Yang, Benben Huang, et al., Ligand accommodation causes altered reactivity of silver clusters with iodomethane: superatomic stability of Ag9I2+ in mimicking XeF2, Sci. China Chem. (2022)

10019 Pengyan ZHANG, Jing ZHANG, Dandan WANG, et al., Modification of g-C3N4 with hydroxyethyl cellulose as solid proton donor via hydrogen bond to enhance H2O2 production, Appl. Catal. B (2022)

10020 M. Ayaz, Ö. Gündoğdu, S. Aytaç, et al., Microwave-Assisted Synthesis, Characterizations, Antimicrobial Activities, and DFT Studies on Some Pyridine Derived Schiff Bases, J. Mol. Struct. (2022) (Multiwfn was not properly cited!)

10021 Xuejing Kang, Yongsheng Zhao, Hongzhong Zhang, Zhongbing Chen, Application of atomic electrostatic potential descriptors for predicting the eco-toxicity of ionic liquids towards leukemia rat cell line, Chem. Eng. Sci. (2022)

10022 Yuyang Dai, Manling Bao, Wenjuan Wang, et al., Crystalline Germanium-Dipyrromethene Radicals: from a Delocalized Neutral to a Localized Cation, Chin. J. Chem. (2022)

10023 Evgeniya P Doronina, Viatcheslav V Jouikov, Valery F Sidorkin, Molecular design of silicon-containing diazenes: absorbance of E and Z isomers in near-infrared region, Chem. Eur. J. (2022)

10024 Wenxia Niu, Peng Li, The Complexation between Siloxane Species and Methylsiloxane: Electronic Structure, Thermodynamic, and Interaction Characteristics, ChemistrySelect (2022)

10025 Xin Li, Sheng-Li Yang, Hao-Ke He, et al., Aromatic diglycosides from Sophora tonkinensis and a multi-step conformer filtering procedure for TDDFT calculation of flexible glycoside, J. Asian Nat. Prod. Res. (2022)

10026 Davide Avagliano, Matteo Bonfanti, Artur Nenov, Marco Garavelli, Automatized protocol and interface to simulate QM/MM timeresolved transient absorption at TD-DFT level with COBRAMM, 43, 1641, J. Comput. Chem. (2022)

10027 Ruiting Zheng, Bicheng Zhang, Chao Wang, Jianhua Hou, DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C13H10F12, New J. Chem. (2022)

10028 Yezi Yang, Chuang Yao, Lei Li, et al., Isomerization of two-dimensional non-fullerene electron acceptor materials for developing high-performance organic solar cells, J. Mater. Chem. C (2022)

10029 Yong Liu, Jie Ma, Jiaoli Gao, et al., Stability and interaction of biochar and iron mineral nanoparticles: effect of pH, ionic strength, and dissolved organic matter, Biochar, 4, 47 (2022)

10030 Jianglian She, Yi Chen, Yuxiu Ye, et al., New Carboxamides and a New Polyketide from the Sponge-Derived Fungus Arthrinium sp. SCSIO 41421, Mar. Drugs, 20, 475 (2022)

10031 Ritu Seth, Amilan D. Jose, Ajeet Singh, Quest of New Molecular Frameworks for Carbon Monoxide-Releasing Molecules: A Computation Prospective, ResearchSquare (2022)

10032 Lingjie Duan, Yu Zhao, Xiao Zhang, et al., Fluorescent adenine analogues with ESPT characteristic utilized for real-time detecting DNA adduct, Spectrochim. Acta A (2022)

10033 Jiaoxue Yang, Guochun Lv, Tingting Li, et al., Theoretical insight into the degradation of diclofenac by hydroxyl and sulfate radicals in aqueous-phase: Mechanisms, kinetics and eco-toxicity, J. Environ. Chem. Eng., 10, 108311 (2022)

10034 Hao Wang, Junhua Chen, Wanying Cheng, et al., Rotational spectrum of anisole-CO2: Cooperative C···O tetrel bond and C-H···O hydrogen bond, Spectrochim. Acta A, 282, 121677 (2022)

10035 Yuanhao Cheng, Juan Chen, Peifang Wang, et al., Interfacial engineering boosting the piezocatalytic performance of Z-scheme heterojunction for carbamazepine degradation: Mechanism, degradation pathway and DFT calculation, Appl. Catal. B, 317, 121793 (2022)

10036 Sanjukta Parida, Sanjib Kumar Patra, Sabyashachi Mishra, Self-Assembling Behaviour of Perylene, Perylene Diimide, and Thionated Perylene Diimide Deciphered through Non-Covalent Interactions, ChemPhysChem (2022)

10037 Faezeh Ghazali, Sharieh Hosseini, Sepideh Ketabi, DFT and Molecular Simulation Study of Gold Clusters as Effective Drug Delivery Systems for 5-Fluorouracil Anticancer Drug, J. Clust. Sci. (2022) (Multiwfn was not properly cited!)

10038 Pradip Bhunia, Rosa M. Gomila, Merce Font-Bardia, et al., A Ni(II) chetale of an unsymmetrical N2O3 donor ligand and its use as flexidentate metalloligand to synthesise heterometallic Ni(II)-Mn(II) complexes: recurrent CH···π and π-stacking motifs in the structures, Inorg. Chim. Acta (2022)

10039 Wei Zhang, Xiaoyan Yi, Qian Yi, Lanyi Sun, Performance Evaluation and Molecular Dynamics Simulation in the Liquid-Liquid Extraction Process of Low Transition Temperature Mixture +n-Hexane+1,2-Dichloroethane, J. Mol. Liq. (2022)

10040 Wenfeng Xue, Ronghao Liu, Xiaoxia Liu, et al., Selective extraction of Nd(III) by novel carboxylic acid based ionic liquids without diluent from waste NdFeB magnets, J. Mol. Liq. (2022) (Multiwfn was not properly cited!)

10041 Yuxin Wang, Man He, Beibei Chen, et al., Porous organic framework as coating for stir bar sorptive extraction of carbamate pesticides from corn and potato samples, Food Chem. (2022) (Multiwfn was not properly cited!)

10042 Fuxing Shi, Xiaochuan Ren, Haohao Wang, et al., Neutral Phosphine-Sulfonate Pd Complex-Catalyzed Copolymerization of 2-Methoxystyrene and Ethylene Polar Monomers: A DFT Mechanistic Study, ACS Appl. Polym. Mater. (2022)

10043 Jonathan D. Burns, Evgeny E. Tereshatov, Bowen Zhang, et al., Complexation of Astatine(III) with Ketones: Roles of NO3– Counterion and Exploration of Possible Binding Modes, Inorg. Chem. (2022)

10044 Yumiao Ma, Aqeel A. Hussein, Unveiling the Origin of Chemoselectivity of Bismacycles-Mediated C─H Arylation of Phenols: From Mechanism Concept to New Coupling Design, Org. Chem. Front. (2022)

10045 Ruihan Yang, Shafqat Ullah, Xiao Chen, et al., Selective adsorption of liquid long-chain α-olefin/paraffin on Mg-MOF-74: adsorption behavior and interaction mechanism, Nano Res. (2022)

10046 Fan Xiao, Li Yang, Ben He, et al., Experimental and theoretical study on the evolution of functional groups in cellulose char during oxidative pyrolysis, Fuel, 329, 125400 (2022)

10047 Wenyang Yu, Shaohui Zheng, A computational investigation about the effect of metal substitutions on the electronic spectra of porphyrin donors in the visible and near infrared regions, Spectrochim. Acta A, 282, 121676 (2022)

10048 Xun Zhang, Yujing Bian, Zhenqi Zhu, et al., Investigations of cysteine isomers using Terahertz and Raman spectroscopies, Infrared Phys. Techn. (2022)

10049 Xuepeng Zhang, Junkai Liu, Biao Chen, et al., Highly efficient and persistent room temperature phosphorescence from cluster exciton enables ultrasensitive off-on VOC sensing, Matter (2022)

10050 Changqing He, Xincheng Zhang, Lin He, Revealing the non-covalent interactions between oxygen-containing demulsifiers and interfacially active asphaltenes: A multi-level computational simulation, Fuel, 329, 125375 (2022)

10051 Ugwu D.Izuchukwu, Fredrick C.Asogwa, Hitler Louis, et al., Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against Plasmodium falciparum, J. Mol. Struct. (2022)

10052 Kuiwei Yang, Jianwen Jiang, Highly efficient CO2 conversion on a robust metal-organic framework Cu(I)-MFU-4l: Prediction and mechanistic understanding from DFT calculations, J. CO2 Util., 63, 102148 (2022)

10053 Marc H. Garner, Ruben Laplaza, Clemence Corminboeuf, Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations, ChemRxiv (2022)

10054 Yingjuan Hong, Weihang Geng, Tian Zhang, et al., Facile Access to Far-Red Fluorescent Probes with Through-Space Charge Transfer Effect for In Vivo Two-Photon Microscopy of Mouse Cerebrovascular System, Angew. Chem. (2022)

10055 Duo Gao, Jiaqian Wan, Yu Zou, et al., Destructive Mechanism of Aβ1-42 Protofibril by Norepinephrine revealed via Molecular Dynamics Simulations, Phys. Chem. Chem. Phys. (2022)

10056 Lianzheng Zhang, Jie Wang, Lin Yang, et al., Separation of isopropyl alcohol + isopropyl acetate azeotropic mixture: Selection of ionic liquids as entrainers and vapor-liquid equilibrium validation, Chin. J. Chem. Eng. (2022) (Multiwfn was not properly cited!)

10057 Chen Lu, Panpan Chen, Hao Sheng, et al., Physical mechanism on Linear Spectrum and Nonlinear Spectrum in double helical carbon nanomolecule–infinitene, Spectrochim. Acta A (2022)

10058 Qiyue Zhou, Tong Wu, Zehua Bai, et al., A silane-based coupling strategy for enhancing the mechanical properties of proanthocyanidin nanocoatings on Ti dental implants, Appl. Surf. Sci., 602, 154400 (2022)

10059 Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh, Adsorption and breaking of hazardous methyl mercury on hybrid structures of ionic liquids and ZnO nanoclusters, J. Mol. Liq., 364, 119957 (2022)

10060 Xi Chen, Songrong Li, Peizhen Yang, et al., N-doped carbon intercalated Fe-doped MoS2 nanosheets with widened interlayer spacing: an efficient peroxymonosulfate activator for high-salinity organic wastewater treatment. J. Coll. Interf. Sci. (2022)

10061 Usman Ali, Hanane Etabti, Hafiz Muhammad Rizwan Ahmad, Saud Uz Zafar, The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis, Comput. Theor. Chem., 1215, 113831 (2022)

10062 Cheng-Yu He, Hong-Xia Hou, Ming-Qiong Tong, et al., DFT investigates the mechanisms of cross-dehydrogenative coupling between heterocycles and acetonitrile, Mol. Phys. (2022)

10063 Bo Xiao, Tian-Yu Sun, Yun-Dong Wu, Study of Pd-catalyzed Selective Mono- and Di-C(sp3)–H Bond Activation: A Bi-ligand Model, J. Org. Chem. (2022)

10064 Haonan Fan, Qi Zhou, Riho Mitobe, et al., Detection of cocoyl sarcosine utilizing an extended-gate-type organic field-effect transistor functionalized with a copper(II)-dipicolylamine complex, MRS Commun. (2022)

10065 Rubén López-Sánchez, Josep M. Oliva-Enrich, Ibon Alkorta, José Elguero, Anion complexes of diborane derivatives inserted to benzene, Int. J. Quantum Chem. (2022)

10066 Rosa L. Camacho-Mendoza, Leticia Feria, Luis Ángel Zárate-Hernández, et al., New QSPR model for prediction of corrosion inhibition using conceptual density functional theory, J. Mol. Model., 28, 238 (2022)

10067 Shi Quan, Wu Li, Min Lu, et al., Density Functional Study of the adsorption behavior of 6-mercaptopurine on Primary, Si, Al and Ti doped C60 fullerenes, Chem. Phys. Lett., 804, 139910 (2022)

10068 Wenyu Ye, Jian Hao, Chenyu Gao, et al., Discharge Mechanism Difference Analysis Between Natural Ester and Mineral Oil Under Impulse Electric Field: A DFT Investigation, IEEE Transactions on Dielectrics and Electrical Insulation (2022)

10069 MohsenDoust Mohammadi, Hewa Y. Abdullah, Vijayanand Kalamse, Ajay Chaudhari, Bromochlorodifluoromethane interaction with pristine and doped BN nanosheets: A DFT study, J. Environ. Chem. Eng., 10, 108367 (2022)

10070 Yuyang Jiao, Kexin Yin, Tianxiong Liu, et al., Process design and mechanism analysis of reactive distillation coupled with extractive distillation to produce an environmentally friendly gasoline additive, J. Clean. Prod. (2022) (Multiwfn was not properly cited!)

10071 Lewen Wang, Tengfei He, Hailiang Liao, et al., A Theoretical Design of Chiral Molecules through Conformational Lock towards Circularly Polarized Luminescence, Photonics, 9, 532 (2022)

10072 JinHui Zhang, Tingting Lang, Zhi Hong, et al., Sensitive detection of aspartame and vanillin by combining terahertz fingerprinting with a metamaterial, IEEE Sensors Journal (2022)

10073 Yang Zhao, Bo Jin, Tian Zheng, Rufang Peng, Basic-involved thermal interaction between arylamino[70]fullerenoarylaziridine and nitrocellulose, J. Mater. Sci. 57, 14265 (2022)

10074 Shivangi Garg, Komal, Sonal Singhal, Neetu Goel, Experimental and computational investigation on Polyaniline/Zno nanocomposite for dye adsorption, Mater. Sci. Eng. B, 284, 115895 (2022)

10075 Utsav Garg, Yasser Azim, Experimental and computational analyses of the cocrystal of Tetrahydrofuran-2,3,4,5-tetracarboxylic acid and urea, J. Mol. Struct. (2022)

10076 Ling Lu, Kaiqiang Luo, Yajie Luan, et al., Effect of caffeic acid esters on antioxidant activity and oxidative stability of sunflower oil: Molecular simulation and experiments, Food Res. Int., 160, 111760 (2022)

10077 Jayalakshmi Palaniappan, Jothi Balakrishnan, Selvaraju Karuppannan, et al., Study of electronic structure, electrical characteristics and transport properties of heteroatoms (N, O & S) based Anthracene molecular Nanowires-A DFT Study, J. Sci. Res. of The Banaras Hindu University, 66, 257 (2022)

10078 Na Lin, Zheng-Wen Long, Bo Long, Important Routes for Methanediol Formation by Formaldehyde Hydrolysis Catalyzed by Iodic Acid and for the Contribution to an Iodic Acid Sink by the Reaction of Formaldehyde with Iodic Acid Catalyzed by Atmospheric Water, ACS Earth Space Chem., 6, 1890 (2022)

10079 Xitong Zhao, Jizhen Li, Shuxin Quan, et al., Study on the effect of solvent on cocrystallization of CL-20 and HMX through theoretical calculations and experiments, RSC Adv., 12, 21255 (2022)

10080 Xiaoyang Liu, C. Turner, Electronic structure calculations of the fundamental interactions in solvent extraction desalination, J. Mol. Liq., 364, 119986 (2022)

10081 Anqi Huang, Shiyao Liu, Junxian Chen, Shengping Yu, Influence of the S-containing Ligand on Adsorption of Platinum Single Atom on a Carbon Nanotube: A DFT Study, J. Mol. Struct. (2022)

10082 Juan Pablo Mojica-Sánchez, Víctor Manuel Langarica-Rivera, Kayim Pineda-Urbina, et al., Adsorption of glyphosate on graphene and functionalized graphenes: A DFT study, Comput. Theor. Chem., 1215, 113840 (2022)

10083 Arulraj Ramalingama, Ahlam Roufieda Guerroudj, Sivakumar Sambandam, et al., Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2,6-bis(4-fluorophenyl)piperidin-4-one: A potent anti-Alzheimer agent, J. Mol. Struct. (2022)

10084 Zhen Liu, Rui Gao, Zeyu Liu, et al., Synthesis of open-cage fullerenes containing a H-bond between the encapsulated water molecule and the amide moiety on the rim of the orifice, Eur. J. Org. Chem. (2022)

10085 Xiaoyun Wu, Rou Wang, Shuo Liu, et al., Luminescence color tuning of the four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes with imidazolylidene ligand functionalized by thiazole/benzoxazole moiety, J. Organomet. Chem. (2022)

10086 Huazhong Liu, Wenxuan He, Jiexiu Ming, et al., Interaction of CO2 with TiO2/reduced graphene oxide as superior catalysts: Dispersion-corrected density functional theory simulation, Diamond Relat. Mater., 128, 109279 (2022)

10087 Lingzhen Wang, Dahu Ding, Zheng Qian, et al., Intensification of van der Waals Interaction for Efficient Peroxymonosulfate Activation and Accuracy Re-evaluation of Quenching Experiments for Reactive Oxidation Species Identification, Chem. Eng. J. (2022)

10088 Xiaoqing Liang, Xiaojie Li, Nan Gao, et al., Theoretical prediction for growth behavior and electronic properties of monoanionic Ru2Gen− (n = 3–20) clusters, Inorg. Chim. Acta, 542, 121141 (2022)

10089 Bo Hao, Minqiang Fan, Haipeng Li, Adsorption process and mechanisms of AEO-3/dodecane mixed collector on low-rank coal surface driven by water flow: A non-equilibrium molecular dynamics simulation study, J. Mol. Liq. (2022)

10090 Guosheng Zhou, Huan Yan, Yewei Ren, et al., Construction of internal electric field in imprinted poly (ionic liquid)-TiO2 composite nanoreactor for improving hole directional enrichment and selective photodegradation, Compos. Sci. Technol., 228, 109657 (2022)

10091 Xiaojing Lu, Yangyang Zhang, Wencai Cheng, et al., Experimental and computational study on the inhibitory effect of phytic acid on U(VI) biomineralization by Shewanella putrefaciens, Chem. Eng. J., 450, 138364 (2022)

10092 Yingchao Zhang, Fu-Quan Bai, Yunfei Xie, et al., A conjugated polymer with Electron-withdrawing cyano group enables for flexible asymmetric electrochromic supercapacitors, Chem. Eng. J., 450, 138386 (2022)

10093 Bingyu Li, Zhipeng Li, Xiafei Jiang, et al., Synchronous regulation of bulk and interfacial defects by an ionic liquid for efficient and stable perovskite solar cells, Appl. Surf. Sci., 603, 154410 (2022)

10094 Xin Xin, Yu Zhao, Wei Shi, et al., Effects of Twisted Intramolecular Charge Transfer Behavior on Excited-State Intramolecular Proton Transfer Reactions of Methyl Benzoate Derivatives in Water Solution, J. Phys. Chem. A (2022)

10095 Dongfang Han, Xiaolei Li, Zhishan Liang, et al., Label-free photoelectric sensor for lactic acid determination in human sweat, Chin. Chem. Lett. (2022) (Multiwfn was not properly cited!)

10096 Mikhail Yur'evich Ovchinnikov, Elena Vladimirovna Kuzmina, Elena Vladimirovna Karaseva, et al., Density functional theory model of Li–S electrochemical system with explicit solvation of lithium polysulfides by sulfolane, Int. J. Quantum Chem. (2022)

10097 Qianqian Li, Mei-Ju Wei, DFT studies on Rhodium(III)-catalyzed synthesis of indanones from N-methoxybenzamides via C-H activation reaction, New J. Chem. (2022)

10098 Feng Ma, Guangjing Zhang, Xiaoming Wu, et al., High-Sensitivity Green Photodetectors Using Subphthalocyanine Derivatives as Photoactive Donors, J. Phys. Chem. C (2022)

10099 Suocheng Chi, Yingzhe Yu, Minhua Zhang, An investigation on chain transfer to monomers and initiators, termination of radical chains and primary radicals in EVA copolymerization process based on DFT calculation and microkinetic simulation, Polymer (2022)

10100 Pengrui Zhang, Ciming Wang, Zixuan Xue, et al., Extraction Separation of Lithium Isotopes with Bromobenzene-15-crown-5/Ionic Liquids System: Experimental and Theoretical Study, J. Mol. Liq. (2022)

10101 Ritam R. Borah, Rinu P. Deka, Stabilization of Zn group dimers: A theoretical study, J. Comput. Chem. (2022)

10102 Qiao Zhou, Di Wang, Peng Song, Wanjia Wen, Theoretical Study the Mechanism of ESIPT Process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E, Chem. Phys. Lett. (2022)

10103 Qiang Liu, Junli Wang, Wenshuai Liu, et al., Thermodynamic and density functional theory study the removal of different forms of gas arsenic by using aluminum nitride nanotube, Fuel, 329, 125395 (2022)

10104 Cheng Ma, Lijing Gong, Jinkai Lv, et al., Theoretical Study on Photophysical Properties of Twisted D-A interaction TPA-BSM derivatives, J. Photochem. Photobiol. A (2022)

10105 Zhimin Wang, Xiangkai Zhang, Jianqiang Xie, et al., Lateral Substituted Liquid Crystals Containing Epoxy Groups: Synthesis, Mesogens and Thermal Stability, Mater. Today Commun. (2022) (Multiwfn was not properly cited!)

10106 Yuxin Jiang, Xianzhen Xu, Shida Gong, et al., Comparative study of the hydrogen bonding properties between allyl-functionalized/non-functionalized ionic liquids and DMSO, Vib. Spectrosc. (2022)

10107 Yu Zhang, Chenchen Zhao, Zhi Li, et al., Synergistic co-reaction of Zn2+ and H+ with carbonyl groups towards stable aqueous zinc–organic batteries, Energy Storage Mater. (2022)

10108 F. Rezaie, S. Noorizadeh, Strong Be–Be bonds in double-aromatic bridged Be2(μ-SO) molecules, Dalton Trans. (2022)

10109 Mustafa M. Kadhim, Taghrid S. Alomar, Safa K. Hachim, et al., Aluminium carbide nano-sheet as a promising adsorbent for removal of carbendazim, Inorg. Chem. Commun. (2022)

10110 Ju Xie, Yanwu Yang, Ziqing Xi, et al., Cyclized oligomer of tetracyanoquinodimethane-tetrathiafulvalene (TCNQ-TTF): a versatile macrocyclic molecule by DFT calculations, J. Inclusion Phenom. Macrocyclic Chem. (2022)

10111 Shivangi Garg, Neetu Goel, Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach, J. Mol. Graph. Model. (2022)

10112 Elham N. Bifari, Reda M. El-Shishtawy, Si Mohamed Bouzzine, et al., Synthesis, photophysical, electrochemical and computational investigation of dimethine and trimethine cyanine-based dyes, J. Photochem. Photobiol. A, 433, 114189 (2022)

10113 Tao Jiang, Xiao-Lan Qin, Xiao-Xiu Qiu, et al., Dianionic or tetraanionic ligand: Synthesis, Hirshfeld surface analysis, DFT, electrochemical and magnetic properties of mono- and dinuclear Cu(II) complexes derived from a deprotonated Schiff base, J. Mol. Struct. (2022) (Multiwfn was not properly cited!)

10114 Haoyu Zhang, Jingyang Zhang, Ruiyang Bao, et al., Collective total syntheses of cytochalasans and merocytochalasans, Tetrahedron Chem (2022)

10115 Anna Lewandowska-Andralojc, Ewelina Gacka, Tomasz Pedzinski, et al., Understanding structure–properties relationships of porphyrin linked to graphene oxide through π–π-stacking or covalent amide bonds, Sci. Rep., 12, 13420 (2022)

10116 Bo Li, Liang Peng, Chao Xu, Feng Long Gu, A strategy to design nonlinear optical materials: Self-assembling by π - π stacking, J. Chin. Chem. Soc. (2022)

10117 Fredrick C. Asogwa, Hitler Louis, Umar S. Ameuru, et al., Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)-6-((2, 3-dihydroxylnaphthalene)diazenyl)-1H-benzoisoquinoline-1,3-dione-based organic solar cell, J. Mol. Model., 28, 245 (2022)

10118 Ping Huang, Fei-Jun Luo, You-Chu Ma, et al., Dual antioxidant activity and the related mechanisms of a novel pentapeptide GLP4 from the fermented mycelia of Ganoderma lingzhi, Food Funct. (2022)

10119 K.M. Chandini, M.J. Nagesh Khadri, N. Amoghavarsha, et al., Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks and computational studies of Schiff base derivative, Heliyon (2022)

10120 Xiu Yin, Kuo Hu, Kaiyue Xu, et al., Anomalous pressure-responsive emission enhancement of FCO-CzS due to molecular configuration and electronic structure changes, Spectrochim. Acta A (2022)

10121 Junxiong Zhao, Qifeng Wei, Dongkui Bi, et al., A brand new two-phase wet oxidation absorption system for the simultaneous removal of SO2 and NOX from simulated marine exhaust gas, Chemosphere, 307, 135830 (2022) (Multiwfn was not properly cited!)

10122 Hai Zhang, Jing Zhou, Xu-Feng Zang, et al., An efficient strategy for designing high-performance DSSCs: Using the terminal auxiliary acceptor to improve electronic transitions, Dyes Pigments, 206, 110642 (2022)

10123 Elif Akhuseyin Yildiz, Diğdem Erdener, Sezen Tekin, et al., Colorimetric probing and fluorescent chemosensor features of functionalized sulphonamide-azomethine derivatives, J. Photochem. Photobiol. A, 433, 114188 (2022)

10124 Wenhan Sun, Shujuan Dai, Hailong Zhang, et al., Selective flotation of chalcopyrite from galena using a novel collector benzoic diethylcarbamothioic thioanhydride: An experimental and theoretical investigation, J. Mol. Liq. (2022)

10125 Dan Liu, Saisai Gao, Jianzhi Xu, et al., Boron induced strong metal-support interaction for high sintering resistance of Pt-based catalysts toward oxygen reduction reaction, Appl. Surf. Sci., 604, 154466 (2022)

10126 Guangshuai Gong, Xiaoxu Dong, Xin Ran, et al., Theoretical insights into the central “acceptor” bridge function on whole visible light and near-infrared emission in tetraphenylpyrazine-based luminogens, New J. Chem. (2022)

10127 Sourav Kr. Saha, Manilal Murmu, Naresh Chandra Murmu, Priyabrata Banerjee, Benzothiazolylhydrazine azomethine derivatives for efficient corrosion inhibition of mild steel in acidic environment: Integrated experimental and density functional theory cum molecular dynamics simulation approach, J. Mol. Liq. (2022)

10128 Yifan Shen, Shuwen Wang, Se Wang, Ce Hao, Elucidating photolysis mechanisms of ketamine by quantum chemical calculations, Comput. Theor. Chem. (2022)

10129 Gaosheng Shi, Hyein Kim, Sangho Koo, Oxo-Carotenoids as Efficient Superoxide Radical Scavengers, Antioxidants, 11, 1525 (2022)

10130 Hongxin Qiu, Bozeng Wu, Jiushuai Deng, et al., The effect of collectors on froth stability of frother: Atomic-scale study by experiments and molecular dynamics simulations, J. Mol. Liq., 364, 120035 (2022)

10131 Xiaochuan Guo, Jiang Wu, Haoji Han, et al., A novel oxazole-based fluorescence sensor towards Ga3+ and PPi for sequential determination and application, J. Photochem. Photobiol. A, 433, 114202 (2022)

10132 Xueli Cheng, Feng Li, Yanyun Zhao, et al., Stability, atomic charges, bond order analysis, and the directionality of lone-electron pairs on nitriles and isocyanides, J. Phys. Org. Chem. (2022)

10133 Xun Zhu, Yong Huang, Theoretical study on paramagnetic amino carbon nanotube as fluorouracil drug delivery system, J. Drug Delivery Sci. Technol. (2022)

10134 Ran Fang, Guowei Yan, Alexander M.Kirillov, Lizi Yang, DFT rationalization of metal-catalyst-controlled coupling of carbazole with diazo-naphthalen-2(1H)-one, Mol. Catal., 529, 112574 (2022)

10135 Amir Mirzanejad, Sergey A. Varganov, Role of Intermediate Triplet State in Iron-Catalyzed Multi-State C-H Activation, Phys. Chem. Chem. Phys. (2022)

10136 Ehsan Ullah Rashid, N. M. A. Hadia, Javed Iqbal, et al., Engineering of W-shaped benzodithiophenedione-based small molecular acceptors with improved optoelectronic properties for high efficiency organic solar cells, RSC Adv., 12, 21801 (2022)

10137 Xiaojie Hu, Qing Yu, Michael Gatheru Waigi, et al., Microplastics-sorbed phenanthrene and its derivatives are highly bioaccessible and may induce human cancer risks, Environ. Int., 168, 107459 (2022) (Multiwfn was not properly cited!)

10138 Luz Palomino-Asencio, Ernesto Chigo-Anota, Erwin García, Insights on α-Glucose Biosensors/Carriers Based on Boron-Nitride Nanomaterials from an Atomistic and Electronic Point of View, ChemPhysChem (2022)

10139 Yu Zou, Bote Qi, Jingwang Tan, et al., Mechanistic insight into the disruption of Tau R3-R4 protofibril by curcumin and epinephrine: an all-atom molecular dynamics study, Phys. Chem. Chem. Phys. (2022)

10140 Yang You, Anna Zheng, Dafu Wei, et al., A small addition of reduced graphene oxide to protect fluorosilicone rubber from thermal oxidative degradation, Polym. Adv. Technol. (2022)

10141 Caiyun Wei, Jingyao Ye, Yuming Su, et al., Halide Anchors for Single-Cluster Electronics, CCS Chem. (2022)

10142 Binod Kumar Oram, Saptarshi Sarkar, Monu, Biman Bandyopadhyay, A comparative study of the potential energy surfaces of (CO)2, CO-CS and (CS)2, Comput. Theor. Chem., 1215, 113849 (2022)

10143 Talha Hassan, Riaz Hussain, Muhammad Usman Khan, et al., Development of non-fused acceptor materials with 3D-Interpenetrated structure for stable and efficient organic solar cells, Mater. Sci. Semicond. Proc., 151, 107010 (2022) (Multiwfn was not properly cited!)

10144 Le-Shi Chen, Yun-Zhu Liu, Jiao-Jiao Chen, et al., Water–Gas Shift Catalyzed by Iridium–Vanadium Oxide Clusters IrVO2– with Iridium in a Rare Oxidation State of −II, J. Phys. Chem. A (2022)

10145 Hassan Chataoui, Lahoucine Bahsis, Hafid Anane, et al., Unveiling the effect of 2D silagraphene structural diversity on electronic properties: DFT, DOS, and ELF studies, J. Mol. Model., 28, 250 (2022)

10146 Lanxin Chen, Zhibin Qu, Fei Sun, et al., One-Step Catalytic Activation Promoting Pore Development of Zhundong Coal-Based Activated Coke: A Compared Study with Conventional Carbonization–Activation Combined Process, Energy Fuels (2022)

10147 Yufei Chang, Yuliang Wu, Xingdong Wang, et al., Boron, sulfur-doped polycyclic aromatic hydrocarbon emitters with multiple-resonance-dominated lowest excited states for efficient narrowband deep-blue emission, Chem. Eng. J., 451, 138545 (2023) (Multiwfn was not properly cited!)

10148 Zhonghui Sun, Huiling Liu, Meng Shu, et al., π-Conjugated Hexaazatrinaphthylene-Based Azo Polymer Cathode Material Synthesized by a Reductive Homocoupling Reaction for Organic Lithium-Ion Batteries, ACS Appl. Mater. Interfaces (2022)

10149 Ernest C. Agwamba, Innocent Benjamin, Hitler Louis, et al., Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations, Chem. Africa (2022)

10150 Xin Ai, Fei Pan, Zichen Yang, et al., Computational design of a chitosan derivative for improving the color stability of anthocyanins: Theoretical calculation and experimental verification, Int. J. Biol. Macromol., 219, 721 (2022)

10151 Xiaodong Ge, Guanhua Meng, Baohe Liu, Visible light-Fenton degradation of tetracycline hydrochloride over oxygen-vacancy-rich LaFeO3/polystyrene: Mechanism and degradation pathways, J. Mol. Liq., 364, 120078 (2022) (Multiwfn was not properly cited!)

10152 Ling Pei, Li-Juan Zhang, Da-Zhi Li, BzTMB40 (TM= Sc-Ni) complexes: from exohedral η7 to η6 and η7, Phys. Chem. Chem. Phys. (2022) (Multiwfn was not properly cited!)

10153 Swapan Sinha, Purusottam Jena, Santanab Giri, Functionalized Nona-silicide [Si9R3] Zintl Clusters: A New Class of Superhalogens, Phys. Chem. Chem. Phys. (2022)

10154 Lijun He, Zhiyang Xie, Xing Long, et al., Charge transport properties of SARS-CoV-2 Delta variant (B.1.617.2), Proc. Biochem., 121, 656 (2022)

10155 Xin Ai, Fei Pan, Zichen Yang, et al., Computational design of a chitosan derivative for improving the color stability of anthocyanins: Theoretical calculation and experimental verification, Int. J. Biol. Macromol., 219, 721 (2022)

10156 Ruijie Chen, Zhiqiang Zhang, Jun Wu, et al., “Carbon diffusion” engineered carbon nitride nanosheets for high-efficiency photocatalytic solar-to-fuels conversion, Renewable Energy, 197, 943 (2022)

10157 Xiaochuan Ma, Yaqiang Li, Peixia Yang, et al., Influence of Suppressing Additive Malachite Green on Superconformal Cobalt electrodeposition, J. Electroanal. Chem. (2022)

10158 Letícia A. Nascimento, Érica C. M. Nascimento, João B. L. Martins, In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure, J. Mol. Model., 28, 252 (2022)

10159 Yuechao Cao, Junli Zhang, Xuxing Wan, et al., Effects of intermolecular interactions and solvent properties on the solid-liquid phase equilibrium of isosorbide 5-mononitrate, J. Mol. Liq., 364, 119974 (2022)

10160 Zhaofeng Yang, Aziz U. Rehman, Zhenzhu Cao, Jucai Yang, Structural evolution, photoelectron spectra and vibrational properties of anionic GdGen− (n = 5–18) nanoalloy clusters: a DFT insight, RSC Adv., 12, 22020 (2022)

10161 Chenhui Wang, Lingyu Gao, Menghui Liu, et al., Viscosity reduction mechanism of functionalized silica nanoparticles in heavy oil-water system, Fuel Proc. Technol., 237, 107454 (2022)

10162 Jiao Chen, Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation, RSC Adv., 12, 22425 (2022)

10163 Yi Wu, Dong He, Minhua Zong, et al., Improvement in the stability and bioavailability of trans-resveratrol with hydrolyzed wheat starch complexation: a theoretical and experimental study, Food Struct., 32, 100267 (2022) (Multiwfn was not properly cited!)

10164 Jingquan Wang, Jing Deng, Erdeng Du, Hongguang Guo, Reevaluation of radical-induced differentiation in UV-based advanced oxidation processes (UV/hydrogen peroxide, UV/peroxydisulfate, and UV/chlorine) for metronidazole removal: Kinetics, mechanism, toxicity variation, and DFT studies, Sep. Purif. Technol. (2022)

10165 Abid Hussain, N.M.A. Hadia, M.M. Hessien, et al., DFT study of super-halogen (Al7) doped carbon nitride (C2N) and its nonlinear optical properties, J. Mol. Struct., 1270, 133910 (2022)

10166 Fan Wang, Yanbo Liu, Hui Yan, et al., Revealing dissolution behavior and thermodynamic properties of Tinidazole in 12 mono-solvents based on experiments and molecular simulation, J. Mol. Liq. (2022)

10167 Fereshteh S. Karimi, Ahmad Seif, Ehsan Zahedi, Understanding the Kinetics and Topological Events Within the Thione-to-Thiol Rearrangement of Xanthates, ChemistrySelect (2022)

10168 K. M. Chandini, Fares Hezam Al-Ostoot, T.N.Lohith, et al., Synthesis, structure elucidation, Hirshfeld surface analysis, energy frameworks and DFT studies of novel ethyl 2-(5-methyl-2-oxopyridin-N-yl)acetate (OPA), J. Mol. Struct. (2022)

10169 Qi Su, Jiang Li, Bin Wang, et al., Direct Z-scheme Bi2MoO6/UiO-66-NH2 heterojunctions for enhanced photocatalytic degradation of ofloxacin and ciprofloxacin under visible light, Appl. Catal. B, 318, 121820 (2022)

10170 Zheng Fang, Yang Liu, Ping Chen, et al., Insights into CQDs-doped perylene diimide photocatalysts for the degradation of naproxen, Chem. Eng. J., 451, 138571 (2023)

10171 Long Cheng, Yuanhui Ji, Photocatalytic activation of sulfite by N-doped porous biochar/MnFe2O4 interface-driven catalyst for efficient degradation of tetracycline, Green Energy Environ. (2022)

10172 Xiaorui Lv, Jianlou Mu, Wenxiu Wang, et al., Effects and mechanism of natural phenolic acids/fatty acids on copigmentation of purple sweet potato anthocyanins, Curr. Res. Food Sci., 5, 1243 (2022)

10173 Kai Wang, Ting Han, Xiaodong Chen, et al., Insights into behavior and mechanism of tetracycline adsorption on virgin and soil-exposed microplastics, J. Hazard. Mater. (2022)

10174 Saimijiang Yaermaimaiti, Ablajan Turak, Qian Huang, et al., Megastigmane sesquiterpenoids from whole plants of Viola kunawurensis, Phytochem. (2022)

10175 Weiwei Han, Jiabao Fan, Hongmiao Lv, et al., Excellent Foaming Properties of Anionic-zwitterionic-Gemini cationic Compound Surfactants for Gas Well Deliquification: Experimental and Computational Investigations, Coll. Surf. A (2022)

10176 Tao Chen, Lingxiao Yu, Zongqing Tang, et al., Differences in intermolecular interactions between 4-hydroxycoumarin and 7-hydroxycoumarin studied by terahertz spectroscopy and density functional theory, Chem. Phys., 562, 111676 (2022)

10177 Longlong Li, Jin Liu, Qian Wang, et al., Zn2+-Enhanced Ru (II) Photoluminescence Directed by Double-Clamp Structural Ligand for Selective Zn2+ Sensing and Live-Cell Imaging, Sens. Actuat. B (2022)

10178 Yan Wen, Li Rao, Fan Xu, et al., Six pairs of phenylpropanoid enantiomers from Cinnamomum mollifolium, Phytochem. (2022)

10179 Alexander A. Larin, Ivan V. Ananyev, Ekaterina V.Dubasova, et al., Simple and energetic: Novel combination of furoxan and 1,2,4-triazole rings in the synthesis of energetic materials, Energ. Mater. Front. (2022)

10180 Tao Chen, Yueting Huang, Zongqing Tang, et al., Terahertz spectral vibrational properties and weak interactions analysis of caffeic acid and ferulic acid, J. Mol. Struct., 1270, 133960 (2022)

10181 Fariba Ghaffari, Mohammad Khorsandi, Hemayat Shekaari, Mohammed Taghi Zafarani-Moattar Liquid–liquid equilibrium measurements and computational study of salt–polymer aqueous two phase system for extraction of analgesic drugs, Sci. Rep., 12, 13848 (2022)

10182 Qiang Zhang, Juan Chen, Xin Gao, et al., Enhanced photocatalytic degradation of bisphenol A by a novel donor–acceptor g-C3N4: π-π interactions boosting the adsorption and electron transfer behaviors, Sep. Purif. Technol., 300, 121947 (2022)

10183 Anhong Cai, Xiao Ling, Lei Wang, et al., Insight into UV-LED/PS/Fe(Ⅲ) and UV-LED/PMS/Fe(Ⅲ) for p-arsanilic acid degradation and simultaneous arsenate immobilization, Water Res. (2022) (Multiwfn was not properly cited!)

10184 Faiqa Khaliq, Aqsa Afzaal, Sobia Tabassum, et al., Surface functionalization of Si6Li6 cluster with superalkalis to achieve high nonlinear optical response: A DFT study, Coll. Surf. A, 653, 129985 (2022)

10185 Yamin Chen, Pengyuan Qiu, Haoyang Sun, et al., Mechanistic Aspects of the Pd (OAc)n(n=1-3) Catalyzed Ethylene Acetoxylation: A DFT Study, Appl. Organomet. Chem. (2022)

10186 Haibo Wang, Jucai Yang, Lin Lin, Geometric evolution, electronic structure, and vibrational properties of ScGen− (n = 6–17) anion clusters: A DFT insight, Int. J. Quantum Chem. (2022)

10187 Zhuoliang Jiang, Yaohui Huang, Zhuo Zhu, et al., Quenching singlet oxygen via intersystem crossing for a stable Li-O2 battery, PNAS, 119, e2202835119 (2022)

10188 J. D. Deephlin Tarika, X. D. Divya Dexlin, A. Rathika, et al., Impact of Protonation and Hydrogen Bonding Interactions on the Biological Properties of Antibacterial Compound 4-Dimethylaminopyridinium Salicylate Monohydrate: Correlation with Its Precursor Molecules, Polycycl. Aromat. Comp. (2022)

10189 Katherine Standish, Matthias Zeller, Antonio J. Barbosa, Patrick C. Hillesheim, Examining the Non-Covalent Interactions for Two Polymorphs of a 2,1,3-benzoxadiazole Derivative, Crystals (2022)

10190 Wei-Ming Sun, Xin Cheng, Wen-Lu Wang, Xiang-Hui Li, Designing Magnetic Superalkalis with Extremely Large Nonlinear Optical Responses, Organomet. (2022)

10191 Jia-Jie Chen, Jia-Yi Liu, Xi-Xi Cao, et al., Theoretical insights into the mechanism and origin of chemoselectivity in the catalyst- and directing group-dependent oxidative cyclization of diynes with pyridine N-oxides, Org. Chem. Front. (2022)

10192 Roman A. Popov, Alexander S. Mikherdov, Vadim P. Boyarskiy, Pyridine-2(1H)-thione as a bifunctional nucleophile in reaction with PdII and PtII aryl isocyanide complexes, Eur. J. Inorg. Chem. (2022)


10194 P. Akhileshwari, K. R. Kiran, M. A. Sridhar, M. P. Sadashiva , Crystal Structure Characterization, Interaction Energy Analysis and DFT Studies of 3-(4-Chlorophenyl)-N-phenylquinoxalin-2-amine, J. Chem. Crystallogr. (2022)

10195 Matondo A, Dendera W, Isamura BK, et al., In silico Drug Repurposing of Anticancer Drug 5-FU and Analogues Against SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics Simulation, Pharmacokinetics and Chemical Reactivity Studies, Adv. Appl. Bioinf. Chem., 15, 59 (2022)

10196 Junjie Jiang, Bifeng Zhu, Xin Jiang, et al., Photochemistry of Phosphenic Chloride (ClPO2): Isomerization with Chlorine Metaphosphite (ClOPO) and Reduction by Carbon Monoxide, Phys. Chem. Chem. Phys. (2022)


10198 Panpan Wu, Hui Mao, Zijiang Chen, et al., Controllable reactivity tuned by the cooperativity in B/P and B/N intermolecular Frustrated Lewis Pairs, ChemCatChem (2022)

10199 Zakir Ullah, Fazli Sattar, HyunJee Kim, et al., Computational Study of Pd–Cd Bimetallic Crystals: Spectroscopic Properties, Hirshfeld surface analysis, Non-Covalent Interaction, and Sensor Activity, J. Mol. Liq. (2022)

10200 Peng Wang, Jingjing Zhang, Fei Xu, et al., Improving electric field strength of interfacial electric double layer and cycle stability of Li-ion battery via LiCl additive, Electrochim. Acta, 429, 141060 (2022)

10201 Zhiyang Xiang, Zhongjie Luo1, Jie Bi, et al., Structural evolution and relative stability of Vanadium-doped boron clusters, J. Phys: Cond. Mat. (2022)

10202 Wei Hu, Guojie Zhang, Pengjv Yang, et al., Intramolecular integration of pyrazole-triazine-triazole heterocyclic skeletons: a novel 5/6/5 fused energetic framework with high energy and low sensitivity, Chem. Eng. J. (2022) (Multiwfn was not properly cited!)

10203 Jinya Zhang, Jinxiong Cai, Nihan Chen, et al., Enhancement of Energetic Performance through the Construction of Trinitromethyl Substituted β-Bis(1,2,4-oxadiazole), J. Phys. Chem. Lett., 13, 7824 (2022)

10204 Wenyuan Xu, Hongkun Huang, Mengsha Shen, et al., DFT study on the disproportionation of methylchlorosilane catalyzed by AlCl3/4 T-ZSM-5@MIL-53(Al) core–shell catalyst, Struct. Chem. (2022)

10205 Mengting Yu, Yao Li, Cheng Zhang, et al., Fischer–Helferich glycosidation mechanism of glucose to methyl glycosides over Al-based catalysts in alcoholic media, RSC Adv., 12, 23416 (2022)

10206 Baozhong Lü, Qian Gao, Pengyu Li, et al., Natural ultralong hemicelluloses phosphorescence, Cell Rep. Phys. Sci. (2022)

10207 Lingwei Kong, Sifan Xu, Hai Liu, et al., Hybridized Ag-CuCrO2 Nanostructured Composites for Enhanced Gas Sensing, ACS Appl. Nano Mater. (2022)

10208 Arooza Rafique, Riaz Hussain, Zobia Irshad, et al., Over 1000 nm Photoresponse with Cyclopentadithiophene-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells, Comput. Theor. Chem. (2022)

10209 Xiaorong Yang, Peng Zhang, Huijie Hou, et al., An iron chlorophyll derivative for enhanced degradation of bisphenol A: New insight into the generation mechanism of high-valent iron oxo species, Chem. Eng. J. (2022)

10210 Zhenyuan Teng, Hongbin Yang, Qitao Zhang, Teruhisa Ohno, Carrier Dynamics and Surface Reaction Boosted by Polymer-based Single-atom Photocatalysts, Chem. Res. Chin. Univ. (2022)

10211 Guliang Liu, Weilu Ding, Ling Wang, et al., Nanobubbles Nucleation and Mechanistic Analysis of Ionic Liquids Aqueous Solutions by In-Situ Liquid Cell Transmission Electron Microscopy, J. Mol. Liq. (2022) (Multiwfn was not properly cited!)

10212 Vinduja Puthanveedu, T. K. Shameera Ahamed, K. Muraleedharan, Theoretical insights into chelated metal complexes ofherbacetin for the application in Alzheimer’s disease, ResearchSquare (2022) (Multiwfn was not properly cited!)

10213 Jun Luo, Chengyang Feng, Changzheng Fan, et al., Enhanced indirect attack behavior of 1O2 for photocatalytic H2O2 production: possible synergistic regulation of spin polarization and water bridge on photocatalytic reaction, J. Catal. (2022)

10214 De-Feng Liu, Ming Bai, Ning-Ning Du, et al., Insight into Isolation and Characterization of Phenolic Compounds from Hawthorn (Crataegus pinnatifida Bge.) with Antioxidant, Anti-Acetylcholinesterase, and Neuroprotective Activities, Plant Foods Hum. Nutr. (2022)

10215 Stefane N. Costa, Francisco W. Q. Almeida-Neto, Emmanuel S. Marinho, et al., Inhibition of Copper Corrosion in Acid Medium by Imidazole-Based Compounds: Electrochemical and Molecular Approaches, J. Braz. Chem. Soc. (2022)

10216 Wancheng Pang, Jun Yao, Tatjana Šolević Knudsen, et al., Degradation of three typical hydroxamic acids collectors via UVA-B activated H2O2 and persulfate: Kinetics, transformation pathway, DFT calculation and toxicity evaluation, Chem. Eng. J. (2022)

10217 Guangwen Xu, Hongrui Shang, Weiting Gong, et al., One-pot fabrication of petroleum pitch derived hierarchical porous carbon via a recyclable MgO-templating strategy for p-nitrophenol removal, J. Environ. Chem. Eng. (2022)

10218 Changjiao Shang, Yunjian Cao, Yajie Zhang, et al., Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments, Adv. Theory Simulat. (2022)

10219 Kai Zong, Tianzhi Chu, Dongqing Liu, et al., Bridging 1D Inorganic and Organic Synthesis to Fabricate Ultrathin Bismuth-Based Nanotubes with Controllable Size as Anode Materials for Secondary Li Batteries, Small (2022)

10220 Andy Gálvez-Rodríguez, Anthuan Ferino-Pérez, Zalua Rodríguez-Riera, et al., Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study, J. Mol. Model., 28, 266 (2022)

10221 Chunyuan Bai, Hongfei Li, Shu-Lan Liu, et al., Au12@Au30 core-shell molecule:A stable Ih-symmetry nanoparticle, Phys. B (2022)

10222 Foroogh Arkan, Mohammad Izadyar, Quantum chemistry study on the anthropomorphic molecules: characterization, photovoltaic properties, and application, J. Iran. Chem. Soc. (2022)

10223 Santa Barbara, Development of New Methods Towards Actinide-Carbene Fragments, PhD dissertation of UNIVERSITY OF CALIFORNIA (2022)

10224 Qiuxia Zou, Weijie Lin, Dezhong Xu, et al., Study the effect of zeolite pore size and acidity on the catalytic pyrolysis of Kraft lignin, Fuel Proc. Technol. (2022)

10225 Baohe Liu, Xiaodong Ge, Guanhua Meng, et al., Ultrasound−assisted preparation of LaFeO3/ polystyrene for efficient photo−Fenton degradation of ciprofloxacin hydrochloride, J. Ind. Eng. Chem. (2022) (Multiwfn was not properly cited!)

10226 Xiao-Man Fan, Li-Jian Zhou, Jia-Ying Huang, Ye-Wang Zhang, The structures and applications of microbial chondroitin AC lyase, World J. Microbiol. Biotechnol. (2022) (Multiwfn was not properly cited!)

10227 Chen Zheng, Jiaxing Li, Haiying Zhao, et al., Effect of temperature on Electron-Phonon coupling of carotenoids by Two-Dimensional correlation resonance Raman spectroscopy, J. Mol. Liq., 365, 120148 (2022)

10228 Wen-luan Xie, Bin Hu, Ying Liu, et al., Unraveling the radical chain mechanism in the pyrolysis of β-O-4 linked lignin: The role of aliphatic substituents, Proc. Combust. Inst. (2022)

10229 Marwa Chaabene, Fakhreddine Zayer, Soumaya Agren, et al., Use of tetraphenyl (hydroxyl) imidazole for colorimetric detection of iodide: Optical properties, computational characterizations, NBO, QTAIM, and NCI-RDG analyses, Inorg. Chem. Commun., 144, 109917 (2022)

10230 Jie Zhang, Zejin Wang, Jinyan Shi, et al., Bay-Monosubstitution with Electron-Donating Group as an Efficiently Strategy to Functionalize Perylene Imide Polymer for Enhancing Photocatalytic Oxygen Evolution Activity, Adv. Funct. Mater. (2022)

10231 Kai Wang, Ze-Zhao Jia, Run-Yu Wang, et al., TMGe8-17− (TM = Ti, Zr, Hf, V, Nb, Ta) clusters: group determined properties, Eur. Phys. J. Plus, 137, 949 (2022)

10232 Xue Yu, Jinmin Liao, Hainan Zeng, et al., Synthesis of water-compatible noncovalent imprinted microspheres for acidic or basic biomolecules designed based on molecular dynamics, Polymer (2022)

10233 Xinyue Wang, Hongxiang Wang, Meixia Zhang, et al., External electric field-dependent photoinduced charge transfer in non-fullerene organic solar cells, Spectrochim. Acta A (2022)

10234 Li-Li Chen, Yi-Cheng Xu, Yun Yang, et al., Prediction of Peptide-Induced Silica Formation under a Wide pH Range by Molecular Descriptors, Coll. Surf. A (2022)

10235 Muhammad Usman Khan, Muhammad Imran, Muhammad Fayyazur Rehman, et al., Evaluating Zn-Porphyrin-Based Near-IR-Sensitive Non-Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells, ChemistryOpen (2022)

10236 Sadegh Kaviani, Dmitrii A. Tayurskii, Oleg V. Nedopekin, Irina Piyanzina, DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet, J. Mol. Liq., 365, 120131 (2022)

10237 Xiao-Qin Lu, Xiao-Ni Zhao, Yue-Wen Mu, Si-Dian Li, Lanthanide/actinide boride nanoclusters and nanomaterials based on boron frameworks consisting of conjoined Bn rings (n = 7–9), Phys. Chem. Chem. Phys. (2022)

10238 Muhammad Rashid, Junaid Yaqoob, Nida Khalil, et al., Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study, Mater. Sci. Semicond. Proc., 151, 107007 (2022)

10239 Hanchang Hu, Xia Dong, Qiangqiang Zhao, et al., Novel Strategy to fabricate Antiwrinkle Cotton fabrics with 1,2,3,4-Butanetetracarboxylic Acid under a Low Temperature, ACS Omega (2022)

10240 Kaiyu Zhang, WeiSheng Yu, Xiaolin Ge, et al., Molecular dynamics insight into phase separation and transport in anion-exchange membranes: Effect of hydrophobicity of backbones, J. Membrane Sci. (2022)

10241 Ruoyao Guo, Liding Wang, Zelun Cai, et al., Complexes of Ce(III) and Bis(pyrazolyl)borate Ligands: Synthesis, Structures, and Luminescence Properties, Inorg. Chem. (2022)

10242 Sadegh Kaviani, Dmitrii A. Tayurskii, Oleg V. Nedopekin, Irina Piyanzina, DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications, J. Phys. Chem. Solids, 170, 110949 (2022)

10243 Fangning Ren, Fang Liu, Impacts of Polarizable Continuum Models on the SCF Convergence and DFT Delocalization Error of Large Molecules, ChemRxiv (2022)

10244 Jun Di, Chao Chen, Yao Wu, et al., Polarized Cu–Bi Site Pairs for Non-Covalent to Covalent Interaction Tuning toward N2 Photoreduction, Adv. Mater. (2022)
Yan Zhang, Cidan Lv, Changwei Hu, Zhishan Su, Mechanistic Study of Asymmetric Alkynylation of Isatin-Derived Ketimine Mediated by a Copper/Guanidine Catalyst, J. Org. Chem. (2022)

10245 Yuhui Yi, Jie Wang, Yingli Niu, et al., Exploring the evolution patterns of melem from thermal synthesis of melamine to graphitic carbon nitride, RSC Adv. (2022)

10246 Ciyang Zhang, Xingen Xie, Shasha Feng, et al., Sensitive fluorescent detection and micromechanism of Mn-doped CuS probe for oxytetracycline hydrochloride, Spectrochim. Acta A, 284, 121768 (2023)

10247 Xingen Xie, Shasha Feng, Wu Lei, et al., The facile detection and micromechanism of ATMP and DTPMP by fluorescence sensor based on nitrogen-doped carbon nanomaterials, Dyes Pigments (2022)

10248 M.G. Khrenova, A.V. Krivitskaya, A.V. Nemukhin, On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network, ChemRxiv (2022)

10249 Zhilin Xi, Ke Xia, Linping Lu, Mengmeng Zhang, Study on oxidation characteristics and conversion of sulfur-containing model compounds in coal, Fuel, 331, 125756 (2022)

10250 Shabbir Muhammad, Connecting two intrinsic electron donor and acceptor moieties through distinctive π-bridging units to explore their optical and nonlinear optical properties, Mater. Sci. Semicond. Proc., 152, 107064 (2022) (Multiwfn was not properly cited!)

10251 Ededet A.Eno, Hitler Louis, Tomsmith O.Unimuke, et al., Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR, Chem. Phys. Impact (2022)

10252 Xiangyu Wang, Zhiheng Li, Xuhao Wang, et al., Intermolecular interactions induced desulfurization/denitrification of oil with deep eutectic solvents, J. Mol. Liq. (2022)

10253 Hongping Li, Hongshun Ran, Naixia Lv, et al., Selective adsorption desulfurization by single Al atom anchoring on the surface of hexagonal boron nitride through S-Al coordination, Appl. Surf. Sci. (2022)

10254 Jiali Cai, Minna Zhi, Junyuan Hu, et al., Mechanistic study of the bismuth mediated fluorination of arylboronic esters and further rational design, RSC Adv., 12, 24208 (2022)

10255 Ayesha Mukhtar, Sehrish Sarfaraz, Khurshid Ayub, Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition, RSC Adv., 12, 24397 (2022) (Multiwfn was not properly cited!)

10256 Qiuxia Zou, Weijie Lin, Shuai Wu, et al., Quantum Chemical Calculation of Molecular Size and Distribution Characteristics of Pyrolysis Oil from Bamboo Kraft Lignin, China Pulp & Paper (2022)

10257 Xiaohang Yang, Xingbo Bian, Weilun Yu, et al., Organosilica-assisted superhydrophilic oxygen doped graphitic carbon nitride for improved photocatalytic H2 evolution, Int. J. Hyd. Energy (2022) (Multiwfn was not properly cited!)

10258 Wenjia Hao, Jinhao Zhang, Liqiong Luo, et al., Construction of Laser-Sensitive High-Energy Metal–Organic Frameworks Based on Hydroxyl-Functionalized Tetrazole, Cryst. Growth Des. (2022)

10259 Yupei Jian, Yilei Han, Zhongwang Fu, et al., The role of conformational dynamics on the activity of polymer-conjugated CalB in organic solvents, Phys. Chem. Chem. Phys. (2022)

10260 Steve Scheiner, On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds, J. Comput. Chem. (2022)

10261 Di Zhao, Yao Xiong, Yonggang Wang, et al., Separation of anthracene and carbazole from crude anthracene via imidazolium-based ionic liquids, Fuel, 331, 125704 (2023)

10262 Anthony M. S. Pembere, Denis Magero, Godfrey O. Barasa, et al., Ethanol Conversion to Butanol over Small Coinage Metal Clusters: An Experimental and Computational Study, J. Clust. Sci. (2022)

10263 Lei Zhang, Rui Sun, Zhuozhi Wang, et al., Application of experiments and density function theory on the formation mechanism of NH3 during O2/Ar and O2/H2O combustion process of demineralized coals, Fuel, 331, 125730 (2023)

10264 Jens Popp, Peter Kluefers, Diatomic Acceptor Ligand's Bond Strength: a Reliable Measure of Its Antibond Occupation and Its Charge, Eur. J. Inorg. Chem., e202200374 (2022)

10265 Yameng Wan, Haixia He, Fanfan Li, et al., Research on dissolution behavior of N-hydroxyphthalimide in three binary solvents: Measurement, modeling, molecular simulation and thermodynamics, J. Mol. Liq., 365, 120190 (2022)

10266 W. Abisha, D. Arul Dhas, S. Balachandran, I. Hubert Joe, Molecular Structure, Spectroscopic Elucidation (FT-IR, FT-Raman, UV-Visible and NMR) with NBO, ELF, LOL, RDG, Fukui, Drug Likeness and Molecular Docking Analysis on Dimethomorph, Polycycl. Aromat. Comp. (2022)

10267 Shujun Huang, Xinyan Chen, Yu Lei, et al., Ionic liquid enhanced fabrication of small-size BSA-Cu laccase mimicking nanozymes for efficient degradation of phenolic compounds, J. Mol. Liq. (2022) (Multiwfn was not properly cited!)

10268 Zakir Ullah, Fazli Sattar, HyunJee Kim, et al., Computational Study of Toxic Gas Removal, J. Mol. Liq. (2022)

10269 Jiahao Gu, Dong Yang, Xiaoyu Wang, et al., Ammonium Benzenesulfonate as an Electrolyte Additive to Relieve the Irreversible Accumulation of Lithium Sulfide for High-Energy Density Lithium-Sulfur battery, J. Coll. Interf. Sci. (2022)

10270 Guang-Yao Bai, Zhi-Yong Wu, Jin-Lei Xing, Yan-Tuan Li, et al., Comparative study of the cocrystals with layered/cavity structure in regulating in vitro pharmaceutical properties of diuretic acetazolamide, J. Mol. Struct., 1271, 134035 (2023)

10271 Yang Liu, Xueping Dang, Hanyue Ding, Huaixia Chen, Specific Recognition and Solid Phase Extraction of Three Primary Aromatic Amines Based on Molecularly Imprinted Polymer Monolith for the Migration Detection in Food Contact Materials, Microchem. J. (2022)

10272 Yuntian Xiao, Chuanhua Wu, Chenyang Zhao, et al., Analysis of Solid-liquid Equilibrium Behavior of Highly Water-Soluble Beet Herbicide Metamitron in Thirteen Pure Solvents Using Experiments and Molecular Simulations, J. Mol. Liq. (2022)

10273 A.Justin Adaikala Baskar, L. Ajay Joshva, D. Dhanapal, et al., Experimental and DFT investigation on the role of aromaticity on the stability of hydrogen bonded complexes of cyclohexanone with amines and hydroxyl compounds, J. Mol. Liq. (2022)

10274 Qinyue Wu, Yan Zhang, He Liu, et al., FexN produced in pharmaceutical sludge biochar by endogenous Fe and exogenous N doping to enhance peroxymonosulfate activation for levofloxacin degradation, Water Res. (2022)

10275 K. Harismah, S. Shahrtash, A.R. Arabi, et al., Favipiravir attachment to a conical nanocarbon: DFT assessments of the drug delivery approach, Comput. Theor. Chem. (2022)

10276 Yongqiang Cheng, Bo Yang, Guoxuan Li, et al., Transesterification reactive extractive distillation process using ionic liquids as entrainers: From molecular insights to process integration, Sep. Purif. Technol., 301, 122002 (2022)

10277 Zahra Ostadsharif Memar, Majid Moosavi, A combined QTAIM, DFT and molecular dynamics study on the nanoscale dynamical and structural organization of imidazolium-based dicationic ionic liquids, 365, 120186 (2022)

10278 Dayuan Zheng, Dan Hua, Xi Cheng, et al., Polyamide Composite Membranes for Enhanced OSN Performance by Metal Ions Assisted Interfacial Polymerization Method, AIChE J. (2022)

10279 Zhipeng Yang, Zongjie Hu, Gaojie Yan, et al., Multi-function Hollow Nanorod as an Efficient Sulfur Host Accelerates Sulfur Redox Reactions for High-Performance Li-S Batteries, J. Coll. Interf. Sci. (2022)

10280 Xue Li, Guangyang Ma, Xueru Chen, et al., Nitrogen and oxygen-codoped microporous carbon derived from acid-base interaction of carboxylic acid polymers and urea for enhanced CO2 capture, J. Environ. Chem. Eng., 10, 108526 (2022)

10281 Haoran Wang, Chong Zhang, Chengguo Sun, et al., 5,6-Biheterocyclic pentazolate salts as promising energetic materials: a new design strategy, Mater. Today Commun. (2022)

10282 Nan Lu, Chengxia Miao, Xiaozheng Lan, et al., Theoretical Investigation of the Mechanism of Rh(III)-catalyzed Annulation of 2-Biphenylboronic Acid with Activated Alkene, Chem. Res. Chin. Univ. (2022)

10283 Alberto Gutiérrez, Sara Rozas, Pablo Hernando, et al., A theoretical study of CO2 capture by highly hydrophobic type III deep eutectic solvents, J. Mol. Liq., 366, 120285 (2022)

10284 Bicheng Zhang, Ruiting Zheng, Chao Wang, Jianhua Hou, The Alkaline-earthides based parallel-stacked dimer and trimer of Janus face C6H6F6 showing extremely large nonlinear optical responses, Polyhedron, 227, 116119 (2022)

10285 Xinnan Jiang, Tingdong Liang, Jiao Wang, et al., Effects of long-short axis skeleton on excited-state properties of ultraviolet hot exciton molecules: luminescence mechanism and molecular design, Phys. Chem. Chem. Phys. (2022)

10286 Zhixue Ma, Xupeng Zong, Qiang Hong, et al., Electrostatic potential of the incorporated asymmetry molecules induced high charge separation efficiency of the modified carbon nitride copolymers, Appl. Catal. B, 319, 121922 (2022)

10287 Tahreem Tahir, Naila Naeem, Muhammad Ans, et al., Designing of Difluorobenzene Based Donor Molecules with Efficient Photovoltaic Properties towards High Performance Organic Solar Cells, Russ. J. Phys. Chem. A, 96, 1817 (2022) (Multiwfn was not properly cited!)

10288 Ousmanou Njoya, Shengxin Zhao, Jimin Shen, et al., Acetate improves catalytic performance for rapid removal of Cr(VI) by sodium borohydride in aqueous environments, Sep. Purif. Technol., 301, 122051 (2022)

10289 Yongqiang Mei, Di Liu, Jiuyan Li, Jiahui Wang, et al., Thermally activated delayed fluorescence materials based on acridin-9(10H)-one acceptor for organic light-emitting diodes, Dyes Pigments (2022)

10290 Qunchao Lin, Lei Deng, Ge Dong, et al., aRDG analysis of asphaltene molecular viscosity and aggregation behaviors based on NEMD simulation, ResearchSquare (2022)

10291 Hongjie Zhu, Minghui Li, Luning Zou, et al., A study on singlet oxygen generation for tetracycline degradation via modulating the size of α-Fe2O3 nanoparticle anchored on g-C3N4 nanotube photocatalyst, Nano Res. (2022)

10292 Peixing Han, Wenjie Nie, Guanjia Zhao, Peng Gao, Theoretical investigation on the structure and physicochemical properties of choline chloride-based deep eutectic solvents, J. Mol. Liq., 366, 120243 (2022)

10293 H.R.Rajegowda, B.S.Chethan, Riyazur Rahaman Khan, et al., Synthesis, Crystal structure and thermal investigation of molecular salts of (R)-1-phenylethanamine combined with quantum chemical studies, J. Mol. Struct. (2022) (Multiwfn was not properly cited!)

10294 Labanya Bhattacharya, Alex Brown, Sagar Sharma, Sridhar Sahu, Computational Design of Crescent Shaped Promising Non-Fullerene Acceptors with 2,3-quinoxaline,1,4-dihydro Core and Different Electron-withdrawing Terminal Units for Photovoltaic Applications, Arxiv (2022)

10295 Feng Gao, Jing Li, Tanveer Ahmad, et al., Asymmetric synthesis of bedaquiline based on bimetallic activation and non-covalent interaction promotion strategies, Sci. China Chem. (2022)

10296 Farouq S.Mjalli, Mehdi Shakourian-Fard, Ganesh Kamath, et al., Experimental and theoretical study of the physicochemical properties of the novel imidazole-based eutectic solvent, J. Mol. Graph. Model. (2022)

10297 Wenjing Miao, Xinwen Gai, Jing Yu, et al., Encapsulated layer induces boundary effect and twist angle adjust absorption in h-BN/graphene/h-BN heterostructure, Mater. Res. Exp. (2022)

10298 Hao-Ran Wang, Chong Zhang, Cheng-Guo Sun, et al., Nitrogen-rich polycyclic pentazolate salts as promising energetic materials: theoretical investigating, J. Mol. Model., 28, 299 (2022)

10299 Mohamed Bourass, Yohann Nicolas, Nuha Wazzan, et al., Electronic structures and photophysical properties of carbazole and thiophene based organic compounds used as hole-injecting layer for organic light-emitting diodes (OLEDs), Can. J. Chem. Eng. (2022)

10300 Shasha Jiao, Yan Wang, Yunyun Chang, et al., Trace Immunosensing of Multiple Neonicotinoid Insecticides by a Novel Broad-Specific Antibody Obtained from a Rational Screening Strategy, Biosensors, 12, 716 (2022)

10301 Weijian Wu, Shijie Shan, Haojie Zhao, et al., A Molecular Dynamics Simulation Study of Amine-Carboxyl Ionic Interactions and Their Distribution in a Polysiloxanes Network, J. Macromol. Sci. B (2022)

10302 Sheik Haseena, Mahesh Kumar Ravva, Theoretical studies on donor–acceptor based macrocycles for organic solar cell applications, Sci. Rep., 12, 15043 (2022)

10303 Yue-Ning Meng, Shi-Chen Zhao, Peng-Yu Liu, et al., Pd-Catalyzed MIA-Directed Acetoxylation of Benzylamines and Computational Study, Eur. J. Org. Chem. (2022)

10304 Shuai-Ting Yan, Xi-Ling Xu, Hong-Guang Xu, Wei-Jun Zheng, Anion Photoelectron Spectroscopy and Quantum Chemical Calculations of Bimetallic Oxide Clusters YCu2On–/0 (n = 2–5), J. Phys. Chem. A (2022)

10305 Yuanyang Ren, Shiqiang Liu, Yujia Tan, et al., Application of QSAR for investigation on coagulation mechanisms of textile wastewater, Ecotoxicol. Environ. Safety, 244, 114035 (2022)

10306 Punhasa S. Senanayake, Raulia R. Syrlybaeva, Marat R. Talipov, Unusual In-plane Aromaticity Facilitates Intramolecular Hydrogen Transfer in Long-Bonded cis-Isonitrosyl Methoxide, J. Phys. Chem. A (2022) (Multiwfn was not properly cited!)

10307 Zhimin Wu, Qun Zhang, Xiaofei Wang, et al., Theoretical study and molecular design of thermally activated delayed fluorescence molecules based on intramolecular-locked strategy, J. Lumin., 251, 119263 (2022)

10308 Siping Ding, Dong Wang, Xuefen Wang, et al., Hierarchically structural layered double oxides with stretchable nanopores for highly effective removal of protein-bound uremic toxins, Sep. Purif. Technol., 301, 122033 (2022)

10309 Jun Zhang, Kuiyuan Zhang, Xishun Hao, et al., Molecular Insights into the CO2 separation mechanism of GO supported deep eutectic solvent membrane, J. Mol. Liq. (2022)

10310 Qian Gao, Jun Rao, Ziwen Lv, et al., Stereospecific redox-mediated clusterization reconstruction for constructing long-lived, color-tunable, and processable phosphorescence cellulose, Chem. Eng. J. (2022)

10311 Mengyi Wang, Yanbing Han, Xingzhi Wu, et al., Enhancement of ultrafast nonlinear absorption by different substituted positions in pyrene-containing twistacenes isomers, Opt. Laser Technol., 156, 108563 (2022)

10312 Jonas Weiser, Jingjing Cui, Rian D. Dewhurst, et al., Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand, J. Comput. Chem. (2022)

10313 Tao Yang, Xiaoqian Li, Shuang Deng, et al., From N–H Nitration to Controllable Aromatic Mononitration and Dinitration─The Discovery of a Versatile and Powerful N-Nitropyrazole Nitrating Reagent, JACS Au (2022)

10314 Fangfang Xiao, Yushu Li, Jiguang Li, et al., A family of oligo(p-phenylenevinylene) derivative aggregation-induced emission probes: Ultrasensitive, rapid, and anti-interfering fluorescent sensing of perchlorate via precise alkyl chain length modulation, Aggregate (2022)

10315 María Lucrecia Bogado, Roxana Noelia Villafañe, José Leonardo Gómez Chavez, et al., Targeting Protein Pockets with Halogen Bonds: The Role of the Halogen Environment, J. Chem. Inf. Model. (2022)

10316 Man Li, Xin Bai, Xi Rao, et al., Nitrogen defect-containing polymeric carbon nitride for efficient photocatalytic H2 evolution and RhB degradation under visible light irradiation, RSC Adv., 12, 24713 (2022)

10317 Xiaoyun Zhang, Yinhang Zhang, Yuxin Su, et al., Synthesis and Corrosion Inhibition Performance of Mannich Bases on Mild Steel in Lactic Acid Media, ACS Omega (2022) (Multiwfn was not properly cited!)


10319 Nan Zhang, Jianliang Zhang, Guangwei Wang, et al., Physicochemical characteristics of three-phase products of low-rank coal by hydrothermal carbonization: experimental research and quantum chemical calculation, Energy, 261, 125347 (2022)

10320 Yaqun Dong, Yuji Liu, Qianyang Lyu, et al., Silver-Catalyzed Synthesis of 2-Cyano-5-pyrazolyl-2H-tetrazole: A Promising Precursor to Insensitive Energetic Compounds, Cryst. Growth Des. (2022)

10321 Wanrong Huang, Qingyue Zhang, Rui Wang, et al., Super-Excimer: Anomalous Bonding in a Metastable Excited-State Dimer of Superatomic Dimers, J. Phys. Chem. Lett. 13, 8455 (2022)

10322 Investigation on Molecular Dynamics Simulation for Predicting Kinematic Viscosity of Natural Ester Insulating Oil, IEEE Transactions on Dielectrics and Electrical Insulation (2022)

10323 Yanzhou Wu, Aiping Wang, Qiao Hu, et al., Significance of Antisolvents on Solvation Structures Enhancing Interfacial Chemistry in Localized High-Concentration Electrolytes, ACS Cent. Sci. (2022)

10324 Wen-Bo Sui, Ya-Qin Sun, Xiao-Li Wang, Zhi-Long Xiu, Synergistic Extraction of 1,3-Propanediol from Fermentation Broths Using Multialcohol Extractants, ACS Sustainable Chem. Eng. (2022)

10325 Yao Ma, Jinfan Chen, Xiaodong Du, et al., Efficient removal of polybrominated diphenyl ethers from soil washing effluent by dummy molecular imprinted adsorbents: Selectivity and mechanisms, J. Environ. Sci. (2022)

10326 Long Li,Yanying Zheng, A molecular switch via chemisorption of the Au6 cluster by cyclo [18] carbon: utilization of an external electric field, ChemRxiv (2022)

10327 Xianwu Jing, Qin Luo, Xuefeng Cui, et al., Molecular dynamics simulation of CO2 hydrate growth in salt water, J. Mol. Liq., 366, 120237 (2022)

10328 Changzhe Zhang, Xixi Cui, Yu Zhao, et al., Effects of substituent and excess electron attachment on proton transfer between the radiosensitizer base pairs in aqueous solution, J. Mol. Liq., 366, 120216 (2022)

10329 Yuan Li, Yingli Niu, Chuipeng Kong, et al., Theoretical insight on the saturated stimulated emission intensity of a squaraine dye for STED nanoscopy, Spectrochim. Acta A, 284, 121793 (2023)

10330 Xiaojiao Gu, Le Yang, Peng Jin, Planar inorganic five-membered heterocycles with σ + π dual aromaticity in both S0 and T1 states, Phys. Chem. Chem. Phys. (2022)

10331 Zexing Huang, Xiaoao Sun, Wenguang Zhao, et al., Selective hydroconversion of 5-hydroxymethylfurfural to 2,5-bis(hydroxymethyl)furan using carbon nanotubes-supported nickel catalysts, Carbon Res. Conv. (2022)

10332 Endong Wang, Junxia Ding, Wenhua Han, Shixia Luan, Structural Prediction of Anion Thiolate Protected Gold Clusters of [Au28+7n(SR)17+3n]− (n = 0-4), J. Chem. Phys. (2022)

10333 Anup Thomas, Parutagouda Shankaragouda Patil, B. Siddlingeshwar, et al., Nonlinear optical properties of benzanthrone derivatives with N'-methylpiperazin-1-yl and N'-phenylpiperazin-1-yl substituents: Experimental and quantum chemical study, Opt. Laser Technol., 156, 108616 (2022)

10334 Sheik Haseena, K. Rudharachari Maiyelvaganan, Muthuramalingam Prakash, Mahesh Kumar Ravva, Cyclo[18]carbon-A new class of electron acceptor for organic solar cells applications, J. Mol. Struct. (2022)

10335 Ronghao Liu, Jinjie Hao, Yangyang Wang, et al., A separation strategy of Au(III), Pd(II) and Pt(IV) based on hydrophobic deep eutectic solvent from hydrochloric acid media, J. Mol. Liq., 365, 120200 (2022)

10336 Yue-hong Yin, Hong-ping Xu, The surface and encapsulated storage of H2 on Ga12N12, Int. J. Hyd. Energy (2022)

10337 Wen-Bo Sui, Ya-Qin Sun, Xiao-Li Wang, Zhi-Long Xiu, Synergistic Extraction of 1,3-Propanediol from Fermentation Broths Using Multialcohol Extractants, ACS Sustainable Chem. Eng. (2022)

10338 Bassey E. Inah, Louis Hitler louis, Benjamin Innocent, Computational study on the interactions of functionalized C24NC (NC = C, -OH, -NH2, –COOH, and B) with chloroethylphenylbutanoic acid, Can. J. Chem. (2022) (Multiwfn was not properly cited!)

10339 Ceyhun KÜÇÜK, Senay YURDAKUL, Sibel CELİK, Belgin ERDEM, Experimental and DFT studies of 2-Methyl-quinoxaline and its Silver (I) complex: Non-covalent interaction analysis, antimicrobial activity and molecular docking study, Inorg. Chem. Commun. (2022)

10340 Behzad Khalili, Maryam Pour Amani, Khatereh Ghauri, Exploring of spacer fluorination effect on the characteristics and physicochemical properties of the newly designed task specific dicationic imidazolium-based ionic liquids: A quantum chemical approach, J. Fluorine Chem., 261, 110026 (2022)

10341 Ying Wang, Xiaoqing Zhou, Min Li, et al., Uncovering the Morphological Regulation Mechanism of Low Sensitivity and Highly Energetic Materials in Solvents: Changing Crystal Morphology Induced by Hydrogen Bonding, Cryst. Growth Des. (2022)

10342 Mark V. Sigalov, Nina N. Chipanina, Larisa P.Oznobikhina, et al., 2-(Pyridin-2-ylmethylene)indan-1-ones: The first study of E/Z isomerization of cyclic chalcones with electron-deficient hetaryl moiety, Tetrahedron (2022)

10343 Tianhua Wang, Jinkang Ma, Kai Xu, et al., Growth, Structure, and Dielectric and Optics Properties of a Novel Optical Crystal with High Optical Nonlinearity, Cryst. Growth Des. (2022)

10344 D. Alex Johnson, Isabel M.Piper, Brandon A.Vogel, et al., Structures of Streptococcus pyogenes Class A sortase in complex with substrate and product mimics provide key details of target recognition, J. Biol. Chem. (2022)

10345 Haifeng Zheng, Yanling Li, Xuyi Zhang, et al., Interaction-determined extraction capacity between rare earth ions and extractants: taking lanthanum and lutetium as models through theoretical calculations, Inorg. Chem. Front. (2022)

10346 Yao Ma, Haoliang Li, Chunsheng Xie, et al., Treatment of PBDEs from Soil-Washing Effluent by Granular-Activated Carbon: Adsorption Behavior, Influencing Factors and Density Functional Theory Calculation, Processes, 10, 1815 (2022)

10347 Zhibin Qu, Fei Sun, Xinxin Pi, et al., Revealing the activity origin of oxygen-doped amorphous carbon material for SO2 catalytic oxidation: A descriptor considering dynamic electron transfer during O2 activation, Carbon (2022)

10348 Shuo Wang, Yanbo Liu, Shilin Guo, et al., Design of Single and Multicomponent Drug Spherical Particles with Improved Powder Properties in Water Instead of Organic Solvents: A Case Study of Gemfibrozil, ACS Sustainable Chem. Eng. (2022) (Multiwfn was not properly cited!)

10349 R. Muthukumar, M. Karnan, N. Elangovan, et al., Synthesis, spectral, computational, wavefunction and molecular docking studies of 4-((thiophene-2-ylmethylene)amino)benzenesulfonamide from sulfanilamide and thiophene-2-carbalaldehyde, J. Ind. Chem. Soc., 99, 100718 (2022)

10350 A. Latha, N. Elangovan, K. P. Manoj, et al., Synthesis, single crystal (XRD), spectral characterization, computational (DFT), quantum chemical modelling and anticancer activity of di(p-bromobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex, J. Ind. Chem. Soc. (2022)

10351 Zhengkun Qin, Xuhui Liu, Haihan Zhang, et al., In silico investigation of a series of D-A-D structured chain thiophene photosensitizers for photodynamic therapy, ResearchSquare (2022)

10352 Ernest C. Agwamba, Hitler Louis, Innocent Benjamin, et al., (E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations, Chem. Africa (2022) (Multiwfn was not properly cited!)

10353 T. Sankar Ganesan, N. Elangovan, V. Vanmathi, et al., Spectroscopic, Computational(DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) from o-phenylenediamine and 3- methoxysalicylaldehyde, J. Ind. Chem. Soc., 99, 100713 (2022)

10354 Henry O. Edet, Hitler Louis, Innocent Benjamin, et al., Hydrogen storage capacity of C12X12 (X = N, P, and Si), Chem. Phys. Impact (2022)

10355 Dayong Song, Jing Chen, Regulating the Acidity of SO3H-Functionalized Ionic Liquids: Hydrogen Bonding or Electrostatic Potential? ChemPlusChem (2022)

10356 Junqing Meng, Jie Wang, Lijuan Wang, Simulation Study on the Screening of Hydrophobic Surface Materials for Pipeline Drag Reduction Based on Adsorption Properties, Langmuir (2022)

10357 Zitong Chen, Jiying Liu, Jiabin Liu, et al., Unraveling origin of chemoselectivity and regioselectivity of iridium-catalyzed B(4)–H functionalization of o-carborane by alkyne, J. Phys. Org. Chem. (2022)

10358 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Spectroscopic studies of 5-fluoro-1H-pyrimidine-2,4-dione adsorption on nanorings, solvent effects and SERS analysis, Comput. Theor. Chem. (2022)

10359 Xin Cui, Tong Wu, Didi Gai, et al., Enhancement of perovskites performance for coal tar decomposition by pore structure and acid-base modification, Fuel, 331, 125654 (2023)

10360 Chun-Xiao Jiang, Bo Yu, Ya-Mei Miao, et al., Correction to Indole Alkaloids from a Soil-Derived Clonostachys rosea, J. Nat. Prod. (2022) (Multiwfn was not properly cited!)

10361 Guifang Sun, Nan Li, Shixiang Zuo, et al., Piezo-photocatalysis over phase-engineered MoSe2 modified Bi2WO6 hierarchical microspheres: Utilizing piezoelectric effect to enhance photocatalytic performance, Ceram. Int. (2022) (Multiwfn was not properly cited!)

10362 Chunlei Zhang, Shuaishuai Xin, Xu Wang, et al., Photoelectrocatalytic degradation of m-chloronitrobenzene through rGO/g-C3N4/TiO2 nanotube arrays photoelectrode under visible light: Performance, DFT calculation and mechanism, Sep. Purif. Technol., 302, 121944 (2022) (Multiwfn was not properly cited!)

10363 Ya-Ya Wang, Xun-Lei Ding, yan Chen, et al., Trimetallic Clusters in the Sumanene Bowl for Dinitrogen Activation, Phys. Chem. Chem. Phys. (2022)

10364 Jan Jancik, Jan Pospíšil, Matous Kratochvil, et al., Novel adamantane substituted polythiophenes as competitors to Poly(3-Hexylthiophene), Polymer (2022)

10365 Understanding the influence of alkyl-chains and hetero-atom (C, S, O) doped electron-acceptor fullerene-free benzothiazole for application in organic solar cell: first principle perception

10366 Hitler Louis, Ededet A. Eno, Rawlings A. Timothy, et al., Understanding the influence of alkyl-chains and hetero-atom (C, S, O) doped electron-acceptor fullerene-free benzothiazole for application in organic solar cell: first principle perception, Opt. Quant. Elect., 54, 681 (2022)

10367 Shuo Wang, Yanbo Liu, Shilin Guo, et al., Design of Single and Multicomponent Drug Spherical Particles with Improved Powder Properties in Water Instead of Organic Solvents: A Case Study of Gemfibrozil, ACS Sustainable Chem. Eng. (2022)

10368 Zhanghao Ren, Yunjian Cao, Changjiao Shang, Chaofan Sun, et al., Evaluating the photoelectric performance of D-π-A dyes with different π-conjugated bridges for DSSCs, Chem. Phys. Lett., 806, 140035 (2022)

10369 Lili Wang, Li Xia, Chengyun Li, et al., Exergy, economic, and exergoenvironmental analyses of new combined heat and power process based on mechanism analysis of working fluid screening, Energy (2022)


10371 Wencui Kang, Hao Lin, Selorm Yao-Say Solomon Adade, et al., Advanced sensing of volatile organic compounds in the fermentation of tea extract enabled by nano-colorimetric sensor array based on density functional theory, Food Chem. (2022) (Multiwfn was not properly cited!)

10372 Wei Xiang Koh, Jia Li Fong, Ping Xuan Goh, et al., Photochemical Reactions of Dinuclear Organometallic Complexes with Diphenyl Dichalcogenides, J. Organomet. Chem. (2022)

10373 Lihui Wang, Jinting Ye, Qiang Zhang, Designing and theoretical characterization of D-π-A1-π-A2 typed organic small molecule donor materials, Mater. Sci. Semicond. Proc., 152, 107097 (2022)

10374 Le Li, Chaoyu Hao, Ruicong Zhai, et al., Study on the mechanism of free radical scavenger TEMPO blocking in coal oxidation chain reaction, Fuel, 331, 125853 (2023)

10375 Jinrui Zhang, Jie Yin, Yuan Zhang, et al., Insights into the formation mechanism of aliphatic acid-choline chloride deep eutectic solvents by theoretical and experimental research, J. Mol. Liq. (2022)

10376 Rubina Altaf, Bo Sun, Huijie Lu, et al., Removal and recovery of phosphonates from wastewater via adsorption, Crit. Rev. Environ. Sci. Technol. (2022) (Multiwfn was not properly cited!)

10377 G. Salvitti, S. Blanco, J. C. Lòpez, et al., Probing intra- and inter-molecular interactions through rotational spectroscopy: the case of the odorant 2'- aminoacetophenone and its 1:1 water and neon complexes, J. Chem. Phys. (2022)

10378 Terkumbur E. Gber, Hitler Louis, Aniekan E. Owen, et al., Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2 for NH3 gas detection, RSC Adv., 12, 25992 (2022) (Multiwfn was not properly cited!)

10379 Kai Wang, Wannian Zhang, Na Liu, et al., Methionine-Derived Organogels as Lubricant Additives Enhance the Continuity of the Oil Film through Dynamic Self-Healing Assembly, Langmuir (2022) (Multiwfn was not properly cited!)

10380 Oluwasegun Chijioke Adekoya, Gbolahan Joseph Adekoya, Rotimi Emmanuel Sadiku, et al., Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection, ACS Omega (2022) (Multiwfn was not properly cited!)

10381 Shu-Yuan Yu, Xiaoxia Peng, Fuping Wang, et al., Density Functional Theory Study of the Regioselectivity in Copolymerization of bis-Styrenic Molecules with Propylene Using Zirconocene Catalyst, Catalysts, 12, 1039 (2022)

10382 Baohe Wang, Mingxuan Zhu, Meizhe Liu, et al., Design of novel dual functional ionic liquids and DFT study on their CO2 absorption mechanism, J. Mol. Liq., 366, 120340 (2022)

10383 Shan Xu, Xin Sun, Leixuan Luo, et al., XS-2, a novel potent dual PI3K/mTOR inhibitor, exhibits high in vitro and in vivo anti-breast cancer activity and low toxicity with the potential to inhibit the invasion and migration of triple-negative breast cancer, Biomed. Pharmacother., 155, 113537 (2022) (Multiwfn was not properly cited!)

10384 K. Shashikala, K. Ashna, J. Aswathi, Deepa Janardanan, Catalytic effects on decomposition of formic acid in the atmosphere – A kinetic and thermochemical investigation, Chem. Phys. Lett., 806, 140038 (2022)

10385 Selva Bilge, Burcu Dogan Topal, Mehmet Gokhan Caglayan, et al., Human hair rich in pyridinic nitrogen-base DNA biosensor for direct electrochemical monitoring of palbociclib-DNA interaction, Bioelectrochemistry, 148, 108264 (2022)

10386 Lingwei Ma, Jinke Wang, Yajie Wang, et al., Enhanced active corrosion protection coatings for aluminum alloys with two corrosion inhibitors co-incorporated in nanocontainers, Corr. Sci., 208, 110663 (2022)

10387 Yulu Zhang, Guanlin Song, Tao Luo, et al., Acid-triggered polyether sulfone - Polyvinyl pyrrolidone blend anion exchange membranes for the recovery of titania waste acid via diffusion dialysis, J. Membrane Sci. (2022)

10388 Jewel Hossen, Tarun Kumar Pal, Tariqul Hasan, Theoretical investigations on the antioxidant potential of 2,4,5-trihydroxybutyrophenone in different solvents: A DFT approach, Results in Chemistry, 4, 100515 (2022)

10389 Xia-Guang Zhang, Jin-Hui Zhong, Correlating Orbital Overlap Area and Vibrational Frequency Shift of Isocyanide Moiety Adsorbed on Pt and Pd Covered Au(111) Surfaces, Phys. Chem. Chem. Phys. (2022)

10390 Zhibiao Wei, Zetian Yang, Zixuan Chen, et al., A green and facile strategy to enhance thermal stability and flame retardancy of unidirectional flax fabric based on fully bio-based system, Ind. Crops Prod., 188, 115610 (2022)

10391 Xiao-Zhao Zhu, Tao Jia, Zong-Jie Guan, et al., Elongation of a Trigonal-Prismatic Copper Cluster by Diphosphine Ligands with Longer Spacers, Inorg. Chem. (2022)

10392 Xiaomin Song, Meishan Wang, Chuanlu Yang, et al., The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study, Comput. Theor. Chem. (2022)

10393 Yiqi Sheng, Enhanced blue thermally activated delayedf luorescence with rigid adamantane as non-conjugated linker for space-confined donor-acceptor charge transfer: a theoretical study, J. Phys.: Conf. Ser., 2338, 012022 (2022)

10394 Lianjing Mao, Pengrui Zhang, Huiqun Ju, et al., Solvent Extraction for Lithium Isotope Separation by 4-NO2-B15C5/[BMIm][NTf2] System, J. Mol. Liq. (2022)

10395 Xin Xiang, Zeng-Xia Zhao, Hong-Xing Zhang, A theoretical study based on DFT calculations on the different influence of functional groups on the C–H activation process via Pd-catalysed β-X elimination, RSC Adv., 12, 26116 (2022)

10396 Li Li, Bin Shi, Li-Min Lu, et al., Study on the Structure, UV Spectrum, Dissociation and Active Sites of Trichlorotrifluoroethane (CFC-113A) Molecule under External Electric Field, Russ. J. Phys. Chem. A, 96, 2002 (2022) (Multiwfn was not properly cited!)

10397 Hitler Louis, Onyinye J. Ikenyirimba, Tomsmith O. Unimuke, et al., Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction, Sci. Rep., 12, 15608 (2022)

10398 Wensheng Xie, Genpei Zhang, Zhenhu Guo, et al., Shape-controllable and kinetically miscible Copper–Palladium bimetallic nanozymes with enhanced Fenton-like performance for biocatalysis, Mater. Today Bio (2022) (Multiwfn was not properly cited!)

10399 F. Montejo-Alvaro, A. Vásquez-López, D.M. López-Fermín, et al., Improved properties of 3d transition metal nanoclusters deposited on defective hexagonal boron nitride quantum dots, Mater. Today Commun. (2022)

10400 Narinder Singh, Vikas, An exotic 3-center/4-electron carbon-carbon pi long-bond: Is it tangible? ResearchSquare (2022)

10401 Guoting Luo, Zhuangzhuang Bi, Chali Liu, et al., Regenerable neodymium-doped zirconium-based MOF adsorbents for the effective removal of phosphate from water, J. Environ. Chem. Eng., 10, 108610 (2022)

10402 Alexander S. Novikov, Dmitrii S. Bolotin, Halonium, chalconium, and pnictonium salts as noncovalent organocatalysts: a computational study on relative catalytic activity, Org. Biomol. Chem. (2022)

10403 Ao Ying, Yuhan Ai, Chuluo Yang, Shaolong Gong, Aggregation-Dependent Circularly Polarized Luminescence and Thermally Activated Delayed Fluorescence from Chiral Carbene-Cu(I)-Amide Enantiomers, Angew. Chem. (2022)

10404 U. Sreevidya, V. Shalini, S. Kavirajan, et al., Investigation of non-covalent interactions in Polypyrrole/Polyaniline/Carbon black ternary complex for enhanced thermoelectric properties via interfacial carrier scattering and π-π stacking, J. Coll. Interf. Sci. (2022)

10405 Zhimo Fang, Yibo Liu, Juanjuan Qi, Establishing a high-speed electron transfer channel via CuS/MIL-Fe heterojunction catalyst for photo-Fenton degradation of acetaminophen, Appl. Catal. B, 320, 121979 (2023)

10406 Ting-Ting Cao, Han Cui, Dan-Dan Zhou, et al., Degradation mechanism of BPA under VUV irradiation: efficiency contribution and DFT calculations, Environ. Sci. Pollut. Res. (2022)

10407 Wang Li, Wen-Ying Li, Xing-Bao Wang, Jie Feng, Radical-induced pyrolysis mechanism in Cal–O and Cal–Cal bond cleavage, Fuel Proc. Technol., 238, 107494 (2022)

10408 Daming Zeng, Yinhao Ma, Weiping Deng, et al., The Linkage of Sulfonimidoyl Fluorides and Unactivated Alkenes via Hydrosulfonimidoylation, Angew. Chem. (2022)

10409 Zhihao Liu, Kui Qiu, Yu Dong, et al., Sb-Fe bimetallic non-aqueous phase desulfurizer for efficient absorption of hydrogen sulfide: A combined experimental and DFT study, Korean J. Chem. Eng. (2022)

10410 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, et al., Investigation of the adsorption of a DNA based purine derivative on N/B-doped coronene and coronene by means of DFT and NCI interaction analysis, J. Mol. Liq. (2022)

10411 Sergey V.Bondarchuk, Theoretical study of the Meisenheimer and charge-transfer complexes formed upon colorimetric determination of nitroaromatic explosives, FirePhysChem (2022)

10412 Zhiwen Jia, Yan Sun, Shiyang Wang, et al., Hydrothermal and photocatalytic synergistic pretreatment to improve the full utilization of corn stalk, Biores. Technol., 363, 127989 (2022)

10413 Zhenjie Cheng, Longfei Guo, Qingyu Dong, et al., Highly Durable and Ultrafast Cycling of Dual-Ion Batteries via In Situ Construction of Cathode–Electrolyte Interphase, Adv. Energy Mater. (2022)

10414 Tabe Ntui Ntui, Vincent Ndem Osabor, Peter Amba Neji, et al., Experimental, DFT study, and in silico molecular docking investigations of dichlorodiphenyltrichloroethane against human estrogen receptor alpha, Eclética Química Journal, 47, 39 (2022)

10415 Golshan Moradi, Masoud Rahimi, Sirus Zinadini, Saba Hadidi, Fabrication of the polyethersulfone/functionalized mesoporous carbon nanocomposite nanofiltration membrane for dyes and heavy metal ions removal: Experimental and quantum mechanical simulation method, Polym. Adv. Technol. (2022)

10416 Haifa Wu, Yu Zhang, Min Zhao, et al., Carbazole and triazine-based bipolar hosts with extremely low efficiency roll-offs for green PhOLEDs, Dyes Pigments, 207, 110727 (2022)

10417 Jovana Aleksić, Milovan Stojanović, Marija Baranac-Stojanović, Aromaticity study of singlet- and triplet-state corannulene dianion and dication, J. Phys. Org. Chem. (2022)

10418 Saliha Sabir, N.M.A. Hadia, Javed Iqbal, et al., DFT molecular modeling of A2-D-A1-D-A2 type DF-PCIC based small molecules acceptors for organic photovoltaic cells, Chem. Phys. Lett., 806, 140026 (2022)

10419 Akhilesh Krishnan, Aitor Diaz-Andres, Keerthy P. Sudhakaran, et al., Deciphering the Role of (Anti)Aromaticity in Cofacial Excimers of Linear Acenes, J. Phys. Org. Chem. (2022)

10420 Xiaofan Li, Ning Wang, Guochun Lv, et al., Experimental and theoretical insight into the transformation behaviors and risk assessment of Flutamide in UV/O3/PMS system, J. Cleaner Prod., 375, 134167 (2022)

10421 He Bian, Fang Xu, Shengchao Wei, et al., A conversion strategy to disaggregate asphaltenes via mild hydrotreatment: Theoretical and experimental investigation, Chem. Eng. J. (2022)

10422 Soode Amigh, Afshan Mohajeri, Coronene-based quantum dots for the delivery of the doxorubicin anticancer drug: a computational study, New J. Chem. (2022)

10423 Hitler Louis, ThankGod C. Egemonye, Tomsmith O. Unimuke, et al., Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material, ACS Omega (2022)

10424 Jian Ju, Yahui Guo, Yuliang Cheng, Weirong Yao, Analysis of the synergistic antifungal mechanism of small molecular combinations of essential oils at the molecular level, Ind. Crops Prod., 188, 115612 (2022) (Multiwfn was not properly cited!)

10425 Yao Zou, Jian-Hui Lan, Li-Yong Yuan, et al., Theoretical Insights into Phenanthroline-Based Ligands toward the Separation of Am(III)/Eu(III), Inorg. Chem. (2022)

10426 Feilong Wang, Qiongrong Ou, Shuyu Zhang, Localized State-Induced Enhanced Intrinsic Phonon-Free Optical Transition in Silicon Nanocrystals, Arxiv (2022)

10427 Jakub Brzeski, On the influence of pnictogen bonding on acidity, Polyhedron, 227, 116145 (2022)

10428 Jennifer P. Hernández-Mancera, Natalia Rojas-Valencia, Francisco Núñez-Zarur, Rationalizing the Substituent Effects in Diels–Alder Reactions of Triazolinediones with Anthracene, J. Phys. Chem. A (2022)

10429 Sabarinathan Ravichandran, Narayanamoorthy Bhuvanendran, R.Selva Kumar, et al., Polyhedron shaped palladium nanostructures embedded on MoO2/PANI-g-C3N4 as high performance and durable electrocatalyst for oxygen reduction reaction, J. Coll. Interf. Sci., 629, 357 (2023) (Multiwfn was not properly cited!)

10430 Ying Wang, Dongbo Wang, Yuan Li, et al., Investigation of solid–liquid equilibrium and thermodynamic models of D-Tagatose in mono-solvents and binary solvents, Chem. Thermodyn. Thermal Anal., 8, 100084 (2022)

10431 Tianjiang Sun, Weijia Zhang, Qingshun Nian, Zhanliang Tao, Proton-insertion dominated polymer cathode for high-performance aqueous zinc-ion battery, Chem. Eng. J. (2022)

10432 Ling-Li Wang, Yu-Zhuo Mai, Ming-Hua Zheng, et al., Fluorescent probe disclosing hydroxyl radical generation in mitochondria and nucleoli of cells during ferroptosis, Sens. Actuat. B, 373, 132707 (2022)

10433 Oluwasegun Chijioke Adekoya, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku, et al., Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview, Pharmaceutics 14, 1972 (2022)

10434 Kai Wang, Lin Miao, Zezhao Jia, et al., Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn−, InnSi−, and InnGe− (n = 3–16), J. Comput. Chem. (2022)

10435 Diego López-Carballeira, Jorne Raymakers, Anna Artemenko, et al., Effect of oligothiophene spacer length on photogenerated charge transfer from perylene diimide to boron-doped diamond electrodes, Sol. Energy Mater. Sol. Cells, 248, 111984 (2022)

10436 Zejun Zhang, Yizhou Yang, Jie Jiang, et al., New insight of Fe valence state change using leaves-A combined experimental and theoretical study, Chin. Phys. Lett. (2022)

10437 Suwapat Kongsabay, Thidarat Loythaworn, Sujinda Petdee, et al., Benzothiadiazole-Based Green Hybridized Local and Charge-Transfer (HLCT) Fluorophores as Solution-Processed Non-Doped Emitters for Simple Structured Electroluminescent Devices, ChemPhotoChem (2022)

10438 R. Rajesh, S. Muthu, N.R. Sheela, Investigations of 6-Fluoro-4-Oxo-3,4-Dihydro-2H-Chromene-2-Carboxylic Acid by Quantum Computational, Spectroscopic, TD-DFT with Various Solvents and Molecular Docking Studies, Polycycl. Aromat. Comp. (2022)

10439 Chunyu Wang, Yirong Liu, Teng Huang, et al., Sulfuric acid–dimethylamine particle formation enhanced by functional organic acids: an integrated experimental and theoretical study, Phys. Chem. Chem. Phys. (2022)

10440 Jie Zhang, Feng-Yi Zhang, et al., Pyramid-Like Au2-CNC under an External Electric Field: Charge Transfer, UV–Vis Absorption Spectra, and Nonlinear Optical Property, J. Phys. Chem. C (2022)

10441 Na Shan, QingQing Wang, RunYu Zhou, Study on the activation mechanism of protactinium and NH3 by density functional theory, Chem. Phys. Lett. (2022)

10442 Congfei Yao, Hongqi Liu, Haisong Wu, et al., Comparative study on the deep eutectic solvents formed by choline chloride and cresol isomers from theoretical and experimental perspectives, J. Mol. Liq., 367, 120420 (2022)

10443 Xianyong Hong, Mingzhu Xia, Mingxing Shi, et al., Investigation of the Adsorption Performance and Mechanism of 2-mercaptoethane sulfonic acid Intercalated Modified Layered Double Hydroxide on Heavy Metal ions, J. Coll. Interf. Sci. (2022)

10444 Xiaoxue Wu, Hongbin Zhuang, Yunfan Yang, et al., Insight into the probe BTFMB responses to hydrogen peroxide switching on ESIPT reaction, Chem. Phys. Lett. (2022)

10445 Jiawei Huang, Shanhao Zheng, Yuanhua Li, et al., Relationship between cellulolytic enzyme lignin structural and lignin nanoparticle-polyvinyl alcohol membrane property: Insights from monolignols and molecular dynamics simulations, Ind. Crops Prod, 188, 115673 (2022)

10446 Claire E. Dickerson, Cecilia Chang, Han Guo, et al., Fully saturated hydrocarbons as hosts of optical cycling centers, Arxiv (2022)

10447 Peng Gao, Tao Zhang, Jixiang Wang, et al., Theoretical insight and experimental exploration of designing biocompatible functionalized ionic liquids for efficient separation of typical organic Lewis acid compound indole from coal-based fuel pyrolysis product, J. Mol. Liq., 367, 120439 (2022)

10448 Ernest C.Agwamba, Hitler Louis, Tomsmith O.Unimuke, et al., Molecular modeling of the photovoltaic properties of amino naphthalene and N-alkylated-isoquinoline dye, J. Ind. Chem. Soc., 99, 100739 (2022)

10449 Zikai Zhou, Jieying Qian, Kai Liu, et al., A Water-Stable and Red-Emissive Radical Cation for Mutp53 Cancer Therapy, Angew. Chem. (2022)

10450 Yining Wu, Lisha Tang, Dayu Liu, et al., In-situ synthesis of high thermal stability and salt resistance carbon dots for injection pressure reduction and enhanced oil recovery, Nano Res. (2022) (Multiwfn was not properly cited!)

10451 Ying Liu, Hongkun Zhao, Peizhi Zhu, et al., Comprehending of florfenicol (form A) dissolution behavior in aqueous low alcohol blends: Solubility, solvation thermodynamics as well as inter-molecular interactions, J. Chem. Thermodyn., 176, 106925 (2022)

10452 Mo Yang, Qianpeng Wang, Mengyuan Ding, et al., Exploring the pyrolysis chemistry of 1,3,5-trimethylcyclohexane with insight into fuel isomeric and multiple substitution effects, Proc. Combust. Inst. (2022)

10453 Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, et al., Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds, ChemistrySelect (2022)

10454 E. P. Kramarova, V. V. Negrebetskii, A. D. Volodin, et al., Synthesis, Crystal Structure, and Properties of Phenylsilicon(IV) Bis-catecholate Complexes, Russ. J. Coord. Chem., 48, 647 (2022)

10455 Imad Hammoudan, Aziz Aboulmouhajir, Mohamed Dakir, et al., Mechanistic elucidation of Diels–Alder cycloaddition reactions between quinoflavonoid and substituted butadiene using LOL, ELF, QTAIM, and DFT studies, Struct. Chem. (2022)

10456 Irina S. Aliyarova, Elena Yu. Tupikina, Natalia S. Soldatova, et al., Halogen Bonding Involving Gold Nucleophiles in Different Oxidation States, Inorg. Chem. (2022)

10457 Heba A. Younes, Mohamed Taha, Rehab Khaled, et al., Perovskite/Metal-Organic Framework photocatalyst: A novel nominee for eco-friendly uptake of pharmaceuticals from wastewater, J. Alloys Comp. (2022)

10458 Claudia M. Ramírez-Lozano, Ma. Eugenia Ochoa, Pablo Labra-Vázquez, et al., Synthesis, crystal structure and computational studies of new steroidal hemisuccinyl ester derivatives, J. Mol. Struct. (2022)

10459 Shilpa Shajan, Jin-Chang Guo, Aland Sinjari, et al., Pentacoordinate Carbon Atoms in a Ferrocene Dication Derivative—[Fe(Si2-η5-C5H2)2]2+, Chemistry, 4, 1092 (2022)

10460 Qian-Jin Guo, Shu-Hai Zhang, Rui-Jun Gou, et al., A theoretical investigation on the interaction mechanism between 1-methyl-3,4,5-trinitropyrazole and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane, Chem. Paper (2022)

10461 Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Asmaa M. A. Mandarawe, et al., Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study, Pharmaceuticals, 15, 1181 (2022)

10462 Lijun Yang, Jiaxing Zhang, Mengfan Wang, et al., Probing the effect of microenvironment on the enzyme-like behavior of catalytic peptide assemblies, J. Coll. Interf. Sci. (2022)

10463 Jingsi Qiu, Yue Liu, Quantum chemistry calculation and experimental research on the component proportion of black disperse dye, Textile Research Journal (2022)

10464 Wenjin Cao, Zhubin Hu, Xiaogai Peng, et al., Annihilating Actinic Photochemistry of the Pyruvate Anion by One and Two Water Molecules, J. Am. Chem. Soc. (2022)

10465 Shulei Liu, Ming Qin, Songsong Liu, et al., Theoretical perspective for the relationship between molecular structures and circularly polarised thermally activated delayed fluorescence properties, Mol. Phys. (2022)

10466 Wei Lei, Yiming Luo, Bingbo Li, et al., Theoretical study on the interaction between 3,4-dinitropyrazole and cyclotetramethylene tetranitramine, Monatshefte für Chemie - Chemical Monthly (2022)

10467 Binbin Nian, Yi Hu, Anionic H-bonds improve the disorganization of starch in metal chloride hydrate-natural deep eutectic solvents, Carbohyd. Polym., 298, 120150 (2022)

10468 Adlin D. Steffy, D.Arul Dhas, I. Hubert Joe, Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound, Comput. Theor. Chem., 1217, 113896 (2022)

10469 Meera Cheviri, Senthilkumar Lakshmipathi, Redox induced electron transfer in lithium polysulfide – A DFT study, J. Sulfur Chem. (2022)

10470 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, et al., Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation, Polycycl. Aromat. Comp. (2022) (Multiwfn was not properly cited!)

10471 Jiaqi Wang, Chao Liu, Xiaoxu Wang, et al., A study on the molecular mechanisms underlying the compatibility of traditional Chinese medicines: Development of ferulic acid-tetramethylpyrazine compound patch, J. Drug Delivery Sci. Technol., 76, 103794 (2022) (Multiwfn was not properly cited!)

10472 M.Vennila, R.Rathikha, S.Muthu, et al., Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate, Comput. Theor. Chem., 1217, 113890 (2022)

10473 Changjiao Shang, Chaofan Sun, Substituent effects on photophysical properties of ESIPT-based fluorophores bearing the 4-diethylaminosalicylaldehyde core, J. Mol. Liq., 367, 120477 (2022)

10474 Xuemei Yu, Qian Zhou, Tian Zheng, et al., Interface engineering for achieving efficient and stable perovskite solar cells by Bphen-fullerene dimer, Chem. Eng. J., 452, 139412 (2022)

10475 Congcong Li, Xiaoqiang Gao, Hekun Lv, Nitazoxanide in aqueous co-solvent solutions of isopropanol/DMF/NMP: Solubility, solvation thermodynamics and intermolecular interactions, J. Chem. Thermodyn., 176, 106928 (2023)

10476 Meizhen Tao, Liang Peng, Fenglong Gu, Theoretical studies on the effects of π-bridge engineering on the photoelectric performance of Y6., New J. Chem. (2022)

10477 Caiyu Zhang, Wei Li, Baoming Ning, Enantiomeric resolution of pidotimod and its isomers in pidotimod oral solutions by using HPLC QDa, Research Square (2022)

10478 Qiyuan Sun, Yongjie Fan, Jing Yang, et al., Role of trace TEMPO as electron shuttle in enhancing chloroquine phosphate elimination in UV-LED-driven persulfate activation process, J. Environ. Chem. Eng., 10, 108641 (2022)

10479 Jawher Makhlouf, Hitler Louis, Innocent Benjamin, et al., Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex, J. Mol. Struct. (2022) (Multiwfn was not properly cited!)

10480 Donghan Shin, YounJoon Jung, Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications, Phys. Chem. Chem. Phys. (2022)

10481 Bolun Mei, Xin Fang, Yi Yu, et al., Solubility measurement, correlation, thermodynamic analysis and molecular simulation of 1-nitronaphthalene in twelve pure solvents, J. Mol. Liq. (2022)

10482 Yunhui Pang, Xiaoli Zhu, Ning Li, et al., Microscopic reaction mechanism for CO2 gasification of cellulose based on reactive force field molecular dynamics simulations, Renewable Energy (2022)

10483 Yinfeng Ma, Kaixuan Wang, Huiming Liu, et al., Novel polymeric metal complexes of pyridine derivatives for being used as dye sensitizers, Dyes Pigments (2022) (Multiwfn was not properly cited!)

10484 Chengdong Guan, Lijuan Yang, Lijun Zhu, Daohong Xia, Development of a novel poly-pseudorotaxane poly (m-phenylene isophthalamide) membrane with a biomimetic surface for effective oil-in-water emulsion separation, J. Water Proc. Eng., 49, 103154 (2022)

10485 Renan V. Viesser, Cláudio F.Tormena, Influence of stereoelectronic interactions on the 13C NMR chemical shift in iodine-containing molecules, J. Mag. Reson. Open, 12, 100080 (2022)

10486 Innocent Benjamin, Terkumbur E. Gber, Hitler Louis, et al., Modelling of Aminothiophene-Carbonitrile Derivatives as Potential Drug Candidates for Hepatitis B and C, Iran. J. Sci. Technol. (2022)

10487 Weijun Weng, Jia Guo, The effect of enantioselective chiral covalent organic frameworks and cysteine sacrificial donors on photocatalytic hydrogen evolution, Nat. Commun., 13, 5768 (2022)

10488 Dan Ding, Zhensheng Shen, Tian Ma, et al., Competition of Dual Roles of Ionic Liquids during In Situ Transesterification of Wet Algae, ACS Sustainable Chem. Eng. (2022) (Multiwfn was not properly cited!)

10489 Peisheng Cao, Haoyue Zheng, Peng Wu, Multicolor ultralong phosphorescence from perovskite-like octahedral α-AlF3, Nat. Commun., 13, 5712 (2022)

10490 Yunyun Cheng, Yufeng Xiong, Meng Pan, et al., A flexible, sensitive and stable humidity sensor based on an all-polymer nanofiber film, Mater. Lett., 330, 133268 (2022)

10491 Mengru Wei, Yuxing Wu, Tiancheng Li, et al., Experimental and Theoretical Studies on the Interaction of Dopamine Hydrochloride with Nicotinic Acid, J. Solution Chem. (2022)

10492 Saba Zahid, Alvina Rasool, Sabeeha Zahid, et al., Designing easily synthesizable non-fused small acceptors for organic solar cells, Solar Energy, 246, 23 (2022)

10493 Sachin Ashok Bhat, Channabasaveshwar Veerappa Yelamaggad, The Fluorometric Detection of Explosives: An Application of Photoluminiscent Coordination Polymers, ACS Appl. Polym. Mater. (2022) (Multiwfn was not properly cited!)

10494 Wanran Li, Dezhi Chen, Shuhua Chen, et al., Modelling the octanol-air partition coefficient of aromatic pollutants based on the solvation free energy and the dimer effect, Chemosphere (2022)

10495 Qing Lang, Xinyi Li, Jianxin Zhou, et al., Two silver energetic coordination polymers based on a new N-amino-contained ligand: Towards good detonation performance and excellent laser-initiating ability, Chem. Eng. J. (2022) (Multiwfn was not properly cited!)

10496 Shijun Chen, Kang Niu, Lin Wang, et al., Near-infrared fluorescent probe with a large Stokes shift for bioimaging of β-galactosidase in living cells and zebrafish develop at different period, Anal. Chim. Acta, 1232, 340459 (2022)

10497 Aysha Fatima, Himanshu Arora, Prabuddha Bhattacharya, et al., DFT, Molecular Docking, Molecular Dynamics Simulation (MMGBSA) and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid, J. Mol. Struct. (2022) (Multiwfn was not properly cited!)

10498 Yi Gao, Bin Yang, Yang Zhao, Comparison of the hydrogen extraction reactionsof isopentane molecules and ions, Phys. Chem. Chem. Phys. (2022)

10499 Wenzhe Shang, Wei Liu, Xiangbin Cai, et al., Insights into atomically dispersed reactive centers on g-C3N4 photocatalysts for water splitting, Adv. Powder Mater. (2022)

10500 Annum Ahsan, Sehrish Sarfaraz, Faiza Fayyaz, et al., Theoretical study of 36Adz based alkaline earthides M+(36Adz)M− (M+ = Li & Na; M− = Be, Mg & Ca) with remarkable nonlinear optical response, Mater. Sci. Semicond. Proc., 153, 107119 (2023)

10501 Lihan Zhu, Dongqi Wang, Deciphering the cooperative effect of base and N-substituents on the origin of enantioselectivity switching for Mannich reactions of glycinate by carbonyl catalysts, J. Catal. (2022)

10502 Wei-Jie Liu, Young-Kwon Park, Ha Manh Bui, Hofmann-MOF-derived CoFeNi nanoalloy@CNT as a magnetic activator for peroxymonosulfate to degrade benzophenone-1 in water, J. Alloys Comp. (2022)

10503 Tanuja Kumari, Ramhari Meena, Lopamudra Giri, et al., Synthesis and Structural Investigation of Mononuclear Penta- and Hexa-Coordinated Co Complexes of 8-hydroxyquinoline Derived Ligands, J. Mol. Struct. (2022)

10504 Deniz Çakal, Elif Demir, Erol Yildirim, et al., Side Chain effect on the electrochemical and optical properties of thieno[3,4-c]pyrrole-4,6-dione based donor acceptor donor type monomers and polymers, Mol. Syst. Des. Eng. (2022)

10505 Yu-Wei Li, Shu-Zhi Li, Li-Yan Liu, et al., Bi modified oxidized tubular carbon nitride with high-yield singlet oxygen for propylparaben degradation: Implication for a novel oxygen activation mechanism, Appl. Catal. B, 321, 122025 (2023)

10506 Behzad Khalili, Khatereh Ghauri, Neda Ghavidel, Narjes Pourhasan, An insight into interaction of the uracil, thymine and cytosine biomolecules with methimazole anti-thyroid drug: DFT and GD3‑DFT approaches, Struct. Chem. (2022)

10507 Ning Li, Rui Yang, Ye Tian, et al., Synthesis of durable hydrophobic fluorinated polyurethanes with exceptional cavitation erosion resistance, Tribol. Int. (2022)

10508 Hang Yang, Zhi-Jiang Yang, Qi-Fan Yang, et al., Simple and high-precision DFT-QSPR prediction of enthalpy of combustion for sesquiterpenoid high-energy–density fuels, Fuel, 332, 126157 (2023)

10509 Xu Zhao, Ning Zhang, Guang-Feng Wu, et al., Intermolecular copigmentation between anthocyanidin-3,5-O-diglucosides and three phenolic compounds: Insights from experimental and theoretical studies, Food Chem. Adv. (2022)

10510 Muhammad Waqas, N.M.A. Hadia, M.M.Hessien, et al., Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach, Comput. Theor. Chem. (2022)

10511 Arulraj Ramalingam, Murugavel Kuppusamy, Sivakumar Sambandam, Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate, Heliyon (2022)

10512 Yiqiang Deng, Zanzhang, Weiliang Cao, et al., -Comparison of σ/ π-hole aerogen-bonding interactions based on C2H4···NgOX2 (Ng = Kr, Xe; X = F, Cl, Br) complexes, J. Mol. Model., 28, 339 (2022)

10513 Yao Lu, Yang Xiao, Lin-Feng Liu, et al., Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl, Theor. Chem. Acc., 141, 59 (2022)

10514 Jamelah S.Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, et al., DFT, solvation effects, reactivity and SERS analysis on structural, optical, and vibrational properties of a biomolecule of pyrimidine derivative adsorbed on metal clusters of Ag/Au/Cu, J. Ind. Chem. Soc. (2022)

10515 Rahul A. Shinde, Vishnu A. Adole, Rohit S.Shinde, et al., Synthesis, Antibacterial, Antifungal and Computational Study of (E)-4-(3-(2,3-Dihydrobenzo[b][1], [4]dioxin-6-yl)-3-oxoprop-1-en-1-yl)benzonitrile, Results Chem. (2022)

10516 J. Priscilla, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Spectroscopic (FT-IR, FT-Raman) investigation, topological (QTAIM, RDG, ELF) analysis, drug-likeness and anti-inflammatory activity study on 2-methylaminobenzoic acid alkaloid, J. Mol. Struct. (2022)

10517 Yu-Juan Ma, Zhenhong Qi, Guowei Xiao, et al., Metal-Halide Coordination Polymers with Excitation Wavelength- and Time-Dependent Ultralong Room-Temperature Phosphorescence, Inorg. Chem. (2022)

10518 Jie Yao, Zekun Dong, Xincheng Ye, et al., Electrochemically activated peroxymonosulfate with mixed metal oxide electrodes for sulfadiazine degradation: Mechanism, DFT study and toxicity evaluation, Chemosphere (2022)

10519 Yonggang Yang, Zhinan Jiang, Yang Liu, et al., Transient Absorption Spectroscopy of a Carbazole-Based Room-Temperature Phosphorescent Molecule: Real-Time Monitoring of Singlet–Triplet Transitions, J. Phys. Chem. Lett., 13, 9381 (2022)

10520 Yidian Wang, Qian-Cheng Luo, Yuan-Qi Zhai, et al., Heteroleptic Dysprosium(III) Single-Molecule Magnets with Amidinate and Cyclopentadienyl Ligands, Cryst. Growth Des. (2022)

10521 Colton D. Carlson, Arsh S. Hazrah, Daniel Mason, et al., Alternating 1-Phenyl-2,2,2-Trifluoroethanol Conformational Landscape With the Addition of One Water: Conformations and Large Amplitude Motions, J. Phys. Chem. A (2022)

10522 Li-Lan Zhang, Ali Zaoui, Wassila Sekkal, Yuan-Yuan Zheng, Interlayer adsorption of cationic dye on cationic surfactant-modified and unmodified montmorillonite, J. Hazard. Mater. (2022)

10523 Yuqi She, Xiwei Li, Yanqin Zheng, et al., Natural Lignin: a Sustainable and Cost-Effective Electrode Material for High-Temperature Na-Ion Battery, Energy Environ. Mater. (2022)

10524 Yunxiang Dai, Manli Liu, Jinfeng Zhong, et al., Interaction, bioaccessibility and stability of bovine serum albumin-gamma-oryzanol complex: Spectroscopic and computational approaches, Food Chem. (2022)

10525 Abdelkarim Chaouiki, Maryam Chafiq, Aisha H.Al-Moubaraki, et al., Electrochemical behavior and interfacial bonding mechanism of new synthesized carbocyclic inhibitor for exceptional corrosion resistance of steel alloy: DFTB, MD and experimental approaches, Arab. J. Chem. (2022)

10526 Naixia Lv, Jinrui Zhang, Jie Yin, et al., Screening single metal atom supported on h-BN as the efficient adsorptive desulfurization adsorbent, Struct. Chem. (2022)

10527 Hui Ma, Bin-Bin Yang, Zhen Wang, et al., A three dimensional graphdiyne-like porous triptycene network for gas adsorption and separation, RSC Adv., 12, 28299 (2022)

10528 Shuang Liu, Liyan Shan, Guannan Li, B.Shane Underwood, et al., Molecular-based asphalt oxidation reaction mechanism and aging resistance optimization strategies based on quantum chemistry, Mater. Design (2022)

10529 Zhe-Yuan Xu, De-Guang Liu, Cheng-Yu Yao, et al., Mechanistic Study on Palladium-Catalyzed Cycloaddition of Vinylethylene Carbonates with α,β-Unsaturated Imines, Organometallics (2022)

10530 Chunlan Zhao, Yuqin Meng, Hongshan Chen, Atomic and Superatomic Orbital Interactions in In8FeNan Clusters, J. Clust. Sci. (2022)

10531 Peng Shao, Hui Zhang, Li-Ping Ding, et al., Effect of Ligand Structures on Ligand-Protected Gold Clusters: [Au–(p-/m-/o-MBT)]1–8 Clusters, J. Phys. Chem. A (2022)

10532 Hitler Louis, Bartholomew B. Isang, Tomsmith O. Unimuke, et al., Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery, J. Solid State Electrochem. (2022) (Multiwfn was not properly cited!)

10533 Chioma G. Apebende, Precious S. Idante, Hitler Louis, et al., Integrated Spectroscopic, Bio-active Prediction and Analytics of Isoquinoline Derivative for Breast Cancer Mitigation, Chem. Africa (2022)

10534 Sabir A. Mohammed Salih, Huda A. Basheer, Haydar A. Mohammad-Salim, Unveiling [3 + 2] Cycloaddition Reactions of N-Methyl-C-3-Bromophenyl-Nitrone to Dimethyl Maleate: Molecular Electron Density Theory Perspective, J. Mex. Chem. Soc., 66, 560 (2022) (Multiwfn was not properly cited!)

10535 Sibel Celik, Senay Yurdakul, Belgin Erdem, Copper(I) iodide complex with 4-pyridinecarboxaldehyde ligand: Synthesis, spectroscopic characterisation, AIM and NCI analysis combined with molecular docking and antibacterial activity studies, J. Mol. Struct., 1273, 134279 (2022)

10536 Chao Sun, Yanli Zhang, Yajuan Qu, et al., Liquid–Liquid Equilibrium Experiment and Mechanism Study on the System of Dimethyl Carbonate + n-Propanol + Ionic Liquids, J. Chem. Eng. Data (2022)

10537 Bin Jiang, Congcong Zhang, Xiaowei Tantai, et al., Intensification of High Boiling Point Organic Solvents on SO2 Absorption in Deep Eutectic Solvents Formed by Hydroxypyridine and 1-Butyl-3-methylimidazolium Chloride, J. Chem. Eng. Data (2022)

10538 Yunan Zhang, Yujiao Li, Yanfei Zhang, Improved solubility and hygroscopicity of enoxacin by pharmaceutical salts formation with hydroxybenzonic acids via charge assisted hydrogen bond, J. Mol. Struct. (2022) (Multiwfn was not properly cited!)

10539 Zhitong Xu, Yongxin Wang, Yang Li, et al., Influence of Pt decoration on the hydrogen storage performance of cup-stacked carbon nanotubes: A DFT study, Int. J. Hyd. Energy (2022)

10540 Man Zhang, Xiaomeng Zhao, Siyang Tang, et al., Structure–properties relationships of deep eutectic solvents formed between choline chloride and carboxylic acids: Experimental and computational study, J. Mol. Struct. (2022)

10541 Shouxin Zhang, Chuan Zhou, Min Zhang, et al., Solvent-driven micro/nanostructures of squaraine and croconaine dyes based on quinoxalinone for visual detection of nerve agent simulants, Dyes Pigments (2022)

10542 Aysha Fatima, Ghazala Khanum, Arun Sharma, et al., Synthesis, X-Ray Diffraction, DFT and Hirshfeld Surface Studies of 9-(4-Hydroxyphenyl-Tetramethyl-Hexahydro-1H-Xanthene-1,8(2H)-Dione, Polycycl. Aromat. Comp. (2022)

10543 Ruchi Gau, Lallan Mishra, Supramolecular and theoretical investigation of copper(II) complexes containing 2,2′-bipyridine and substituted chalcone ligands: Estimation of non-covalent interactions, J. Mol. Struct. (2022)

10544 Yumiao Ma, The Mechanistic Basis for the Oxoammonium Salt Mediated Tertiary Alcohol Oxidative Transformation Decoded by Computations: Oxoammonium Cation Acts as a Masked Carbocation, and the Previously Believed Addition Mechanism is Ruled Out, ChemRxiv (2022)

10545 Su-Su Meng, Yue-Ming Yu, Fan-Zhi Bu, et al., Directional Self-Assembly of Ofloxacin and Syringic Acid: The First Salt Cocrystal of Ofloxacin with Phenolic Acid Displays Superior In Vitro/Vivo Biopharmaceutical Property and Enhanced Antibacterial Activity, Cryst. Growth Des. (2022)

10546 Behzad Khalili, Maryam Moosavi, Khatereh Ghauri, New task-specific ionic liquids based on phenyl diazenyl methyl pyridinium cation: Energetic, electronic and optical properties exploration based on DFT calculations, J. Mol. Graph. Model. (2022)

10547 Ziang Wang, Lixing Cao, Pan Shao, et al., Detection and Theoretical Study of Fukui Function of Nitroaromatics by Carbazole‑Based Iridium(Ⅲ) Phosphorescent Probe, Chin. J. Appl. Chem., 39, 1617 (2022)

10548 Liying Zheng, Jifeng Yang, Lihui Ou, et al., Theoretical investigation on the mechanisms for reactions of hydroxyl radicals with sulfamethoxazole in aqueous phase, Environ. Chem. (2022)

10549 Shuhui Zhang, Liwei Wang, Yan Zhang, et al., Effect of hydroxyl functional groups on SO2 adsorption by activated carbon, J. Environ. Chem. Eng. (2022)

10550 Yaping Wang, Yuxing Wu, Mengru Wei, et al., Experimental and Theoretical Study on the Interactions between Dopamine Hydrochloride and Vitamin B6 Hydrochloride, Russ. J. Phys. Chem. (2022)

10551 Tengfei Li, Jian Li, Chengxuan Lu, et al., Self-shutdown function based on overcharge-triggered electrochemical nano-switch for safer Li-ion batteries, Chem. Eng. J. (2022) (Multiwfn was not properly cited!)

10552 Zhuang Guo, Jian Wei, Zongkun Wu, et al., Stabilized N coordinated Cu site in catalytic ozonation: the efficient generation of •OH induced by surface hydroxyl groups based on the Lewis acid site, Sep. Purif. Technol. (2022)

10553 Huifang Xing, Liangrong Yang, Lu Wang, et al., Solvent Effects on the Interaction between Alkali Metal Cations and 1,3-Diisopropoxycalix [4] arenecrown-6: Nuclear Magnetic Resonance Spectroscopy and Independent Gradient Model Non-Covalent Interactions Analysis, J. Mol. Liq. (2022)

10554 Ehsan Ullah Rashid, N. M. A. Hadia, Omaymah Alaysuy, et al., Quantum chemical modification of indaceno dithiophene-based small acceptor molecules with enhanced photovoltaic aspects for highly efficient organic solar cells, RSC Adv., 12, 28608 (2022)

10555 Qirui Guo, Weizhong Shi, Hongkun Zhao, et al., Solubility, solvent effect, preferential solvation and DFT computations of 5-nitrosalicylic acid in several aqueous blends, J. Chem. Thermodyn. (2022)

10556 Shuo Chen, Zijian Wang, Shasha Geng, et al., Iron-Catalyzed Cross-Electrophile Coupling of Inert C–O Bonds with Alkyl Bromides, CCS Chem. (2022) (Multiwfn was not properly cited!)

10557 Jiawei Wen, Lin Li, Ling Yuan, et al., Insight into the weak interaction between organic primary amine and propionic acid or phenol solvents in solvent extraction, J. Mol. Liq. (2022)

10558 Qiao Deng, Lihong Jiang, Yu Yang, Yan Yu, Single-factor analysis of Ni–B–AC-catalyzed β-pinene hydrogenation based on hierarchical analysis, RSC Adv., 12, 28560 (2022)

10559 Yan Ding, Yingying Cao, Dandan Chen, et al., Relay photo/thermal catalysis enables efficient cascade upgrading of sugars to lactic acid: Mechanism study and life cycle assessment, Chem. Eng. J. (2022) (Multiwfn was not properly cited!)

10560 Hui Wang, Wei Luo, Ruyao Guo, Effective adsorption of Congo red dye by magnetic chitosan prepared by solvent-free ball milling, Mater. Chem. Phys. (2022)

10561 Gao minling, Youming Dong, Shengli Wang, et al., Effect of co-toxicity of lead and nanoplastics on the flavonoid biosynthetic pathway in dandelion (Taraxacum asiaticum Dahlst), Planta, 256, 94 (2022)

10562 Ahmet Karatay, Halil Yılmaz, Elif Yildiz, et al., Two-photon absorbing and triplet excited state quenching of near-IR region aza-BODIPY photosensitizers via triphenylamine moiety despite heavy bromine atoms, Phys. Chem. Chem. Phys. (2022)

10563 Jiaqi Li, Tingyu Li, Mingfan Zhang, et al., Rational designs of structurally similar TADF and HLCT emitters with benzo- or naphtho-carbazole units as electron donors, Phys. Chem. Chem. Phys. (2022)

10564 Ping Qi, Liangying Jia, Mengjiao Yi, et al., Chemiluminescent gels of G-quadruplexes in deep eutectic solvents, Coll. Surf. A (2022)

10565 Yifan Cai, Xin Ji, Yunsen Zhang, et al., Near-infrared fluorophores with absolute aggregation-caused quenching and negligible fluorescence re-illumination for in vivo bioimaging of nanocarriers, Aggregate (2022)

10566 Sohan Lal, Richard J.Staples, Jean'ne M.Shreeve, FOX-7 Based Nitrogen Rich Green Energetic Salts: Synthesis, Characterization, Propulsive and Detonation Performance, Chem. Eng. J. (2022)

10567 Peter A. Tanner, Waygen Thor, Yonghong Zhang, Ka-Leung Wong, Energy Transfer Mechanism and Quantitative Modeling of Rate from an Antenna to a Lanthanide Ion, J. Phys. Chem. A (2022)

10568 Haibo Wang, Caixia Dong, Jucai Yang, Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGen– (n = 6–20) Anions: From Y-Linked to Y-Encapsulated Structures, ACS Omega (2022)

10569 Vinayakprasanna N. Hegde, Jayashankar Jayaprakash, Chettijana Vinoda Prajna, ((Z)-(2,4-difluorophenyl)(1-((2-nitrophenyl)sulfonyl)piperidin-4-yl)methanone oxime): Synthesis, Computational Evaluation on Electronic Properties, Lett. Appl. NanoBioScience, 12, 132 (2023)

10570 Haoran Tian, Yanling Zhao, May Thawda Oo, et al., Charge Transfer Doping of Carbon Nitride Films through Noncovalent Iodination for Enhanced Photoelectrochemical Performance: Combined Experimental and Computational Insights, Small (2022)

10571 Huiwen Wei, Mingqi Liu, Keer Zhang, et al., Heterologous expression of family GH11 Aspergillus niger xylanase B (AnXylB11) in Pichia pastoris and competitive inhibition by riceXIP: an experimental and simulation study, Coll. Surf. B (2022)

10572 Poonam Bhadoria, Venkatnarayan Ramanathan, Conformational Landscape and Properties of Psilocybin: A Computational Approach, ChemistrySelect (2022)

10573 Sukanta Mondal, Structure, bonding, and interaction with molecular hydrogen of the β-D-Glucopyranose―Silver+ (1:1) complex, J. Phys. Org. Chem. (2022)

10574 Mao-Hua Wang, Wei-Long Cui, Yun-Hao Yang, Jian-Yong Wang, Viscosity-Sensitive Solvatochromic Fluorescent Probes for Lipid Droplets Staining, Biosensors, 12, 851 (2022) (Multiwfn was not properly cited!)

10575 Rika Tandiana, Cecile Sicard-Roselli, Nguyen-Thi Van-Oanh, et al., In-depth theoretical understanding of the chemical interaction of aromatic compounds with a gold nanoparticle, Phys. Chem. Chem. Phys. (2022)

10576 Yan-Hua Liao, Guang-Hui Liu, Jia Guo, et al., Insights into the structural, electronic and spectral properties of gas-phase GaMgn+ (n=2-12) clusters, Optik (2022)

10577 Xin Gao, Jianing Li, Juan Chen, et al., New Insight into the Mechanism of Symmetry-Breaking Charge Separation Induced High-valent Iron(Ⅳ) for Highly Efficient Photodegradation of Organic Pollutants, Appl. Catal. B (2022)

10578 Zhuang Qi, Zhiqian Sun, Ning Li, et al., Effect of inorganic salt concentration and types on electrophoretic migration of oil droplets in oil-in-water emulsion: A molecular dynamics study, J. Mol. Liq., 367, 120549 (2022)

10579 Junyan Li, Jinting Wu, Tingxing Zhao, et al., Amino-group excites vitality in nitrogen-rich energetic salts of triazolium, Zeitschrift für anorganische und allgemeine Chemie (2022)

10580 Jingwen Zhang, Jian Hao, Zhengyong Huang, et al., Influence Mechanism of Molecular Structure on the Difference of Lightning Impulse Discharge between Mineral Oil and Natural Ester Using DFT Calculation, IEEE Transactions on Dielectrics and Electrical Insulation (2022)

10581 Jin Li, Pengxiang Guo, Xiaoxiao Kong, et al., Curing Degree Dependence of Dielectric Properties of Bisphenol-A Based Epoxy Resin Cured with Methyl Hexahydrophthalic Anhydride, IEEE Transactions on Dielectrics and Electrical Insulation (2022)

10582 Zengjiang Zhang, Bo Zheng, Anlin Du, Insight into the retardation of retrogradation of chestnut starch by heat-moisture treatment with flavonoids, Food Chem. (2022)

10583 Yuhao Liu, Ying Lin, Bin Cao, et al., Enhancement of polysiloxane/epoxy resin compatibility through an electrostatic and van der Waals potential design strategy, Polym. Test., 117, 107820 (2023)

10584 Zsolt Benedek, Paula Timár, Tibor Szilvási, Gergely Barcza, Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn–Sham orbitals be more beneficial than Hartree–Fock orbitals? J. Comput. Chem. (2022)

10585 Ding Jiang, Hongping Li, Shuang Wang, et al., Insight the CO2 adsorption onto biomass-pyrolysis derived char via experimental analysis coupled with DFT calculation, Fuel, 332, 125948 (2023)

10586 Shijie Wang, Yeming Wang, Changwei Ge, et al., Insight for the synthesis and crystal structure of diazatetraasterane derivatives: Experimental and theoretical studies, J. Mol. Struct. (2022)

10587 Yasen Dai, Xiaojun Chu, Yuyang Jiao, et al., Molecular insights into azeotrope separation in the methyl tert-butyl ether production process using ChCl-based deep eutectic solvents, Chem. Eng. Sci., 264, 118179 (2022)

10588 Baozhu Yang, Shuang Huang, Theoretical research on the relationships between aromatic ligands and spectroscopic properties of Pt(II) complexes, Mol. Phys. (2022)

10589 Le-Le Shi, Man Li, Bo You, Rong-Zhen Liao, Theoretical Study on the Electro-Reduction of Carbon Dioxide to Methanol Catalyzed by Cobalt Phthalocyanine, Inorg. Chem. (2022)

10590 Hossein Farrokhpour, Mehrdad Gerami, Hamidreza Jouypazadeh, Be2C monolayer as an efficient adsorbent of toxic volatile organic compounds: theoretical investigation, Mol. Phys. (2022)

10591 Jia-Ming Zhang, Huai-Qian Wang, Hui-Fang Li, et al., Insights into the structure and growth of Lu-doped germanium clusters: comparing density functional theory calculations with photoelectron spectroscopy experiments, Mol. Phys. (2022) (Multiwfn was not properly cited!)

10592 Cui-Xia Yao, Yingqian Zhong, Yu-Rong Guo, et al., New insights into the excited state of an A-D-A quadrupolar molecule strongly hydrogen bonded to molecules of methanol and hexafluoro isopropanol, J. Mol. Struct., 1273, 134294 (2023)

10593 Yanbing Han, Jinchong Xiao, Xingzhi Wu, et al., Excellent ultrafast broadband optical limiting of functionalized twistacenes based on two-photon absorption-induced excited state absorption, Dyes Pigments (2022)

10594 Xiao-Feng Xia, Quan Huang, Tian-Yu Sun, et al., Catalytic Desaturation and β-Fluorination of Aliphatic Amides Enabled by an Oxidative-Promoted Bond Destabilization, ACS Catal., 12, 12964 (2022)

10595 Javad Kondori, Simin Tazikeh, Javad Sayyad Amin, et al., Quantum Mechanics and Molecular Dynamics Strategies to Investigate Self-Aggregation of Quinolin-65, J. Mol. Struct. (2022)

10596 Argha Chakraborty, Sayantan Sarkar, Reena Kyarikwal, et al., Piperazine-Linked Covalent Triazine Polymer as an Efficient Platform for the Removal of Toxic Mercury(II) Ions from Wastewater, ACS Appl. Polym. Mater. (2022)

10597 Jin-Ting Ye, Xing-Yi Chen, Yong-Qing Qiu, First Hyperpolarizabilities of Intramolecular Charge-Transfer Architectures Based on Acenaphthene Derivatives in Gas, Solution, and Solid States, J. Phys. Chem. A (2022)

10598 Ming Bai, Wei Xu, Qian Li, et al., Highly Oxidized Germacranolides from Elephantopus tomentosus and the Configurational Revision of Some Previously Reported Analogues, J. Nat. Prod. (2022)

10599 Rumyana Yankova, Ivaylo Tankov, Tanya Tsaneva, Crystal structure, intermolecular interactions and NLO properties for imidazolium hydrogen sulfate ionic liquid, J. Mol. Struct. (2022)

10600 Pranay Sharma, Rosa M. Gomila, Antonio Frontera, et al., Dicarboxylic Acid-Based Co-Crystals of Pyridine Derivatives Involving Structure Guiding Unconventional Synthons: Experimental and Theoretical Studies, Crystals, 12, 1442 (2022)

10601 Yuanxiang Mao, Yifei Wu, Xiaoli Lu, et al., Fe3+-enhanced zero valent iron/peroxymonosulfate (ZVI/PMS) process for the transformation of iopamidol during coagulation and reduction of iodinated disinfection by-products, Chem. Eng. J., 453, 139723 (2023)

10602 Yao Luo, Qi Wei, Liangkun Yang, et al., Enantioselective Radical Hydroacylation of α,β-Unsaturated Carbonyl Compounds with Aldehydes by Triplet Excited Anthraquinone, ACS Catal., 12, 12984 (2022)

10603 Xin Liang Lu, Jia Cheng Shao, Hong Zhong Chi, Self-Assembly of a Graphene Oxide Liquid Crystal for Water Treatment, ACS Appl. Mater. Interfaces (2022)

10604 Bahram Ghanbari, Fatemeh Ziaeifar, Ameneh Kazemi, Amir Hossein Mohammadzadeh, Comparative DFT-D3 assessment of fluorogenic supramolecular interaction of naphthalene moiety location on new dibenzodiaza-crown ether macrocycles with C60, J. Mol. Struct. (2022)

10605 Zhengrun Chen, Yanli Zhang, Mengjin Zhou, et al., Mechanism analysis and process optimization of acetone–methanol azeotrope separation using 1-ethyl-3-methylimidazolium acetate based mixed extractants, J. Clean. Prod. (2022) (Multiwfn was not properly cited!)

10606 Aniekan E.Owen, Hitler Louis, Ernest C.Agwamba, et al., Antihypotensive potency of p-synephrine: Spectral analysis, molecular properties and molecular docking investigation, J. Mol. Struct., 1273, 134233 (2023)

10607 Zhisheng Laia, Minhui Shena, Yong Shen, et al., Hydrogen bond networks in gas-phase complex anions, RSC Adv., 12, 29137 (2022)

10608 Peizhi Wang, Marco Castelli, Fengzhou Fang, et al., Mechanism of photo-assisted atomic layer etching of chlorinated Si(111) surfaces: Insights from DFT/TDDFT calculations, Mater. Sci. Semicond. Proc., 153, 107169 (2023)

10609 Ona Šivickyt ̇e, Paulo J. Costa, Intrinsic Bond Strength Index as a halogen bond inter-action energy predictor, ChemRxiv (2022)

10610 Fikri Akbar Mubarok, Harsiwi Candra Sari, Mohammad Firdaus, et al., Density functional theory investigation on the interaction of F2 with (4,0) SWCNT and X-doped (4,0) SWCNT for gas sensor application (X = B, S, Si, N, and Al), Diamond Relat. Mater. (2022)

10611 Jialuo Cai, Cheng Peng, Yong Wang, DFT Insights into the mechanism of Ru(II) Catalyzed C7-selective amidation of N-pivaloylindole, J. Organomet. Chem., 982, 122534 (2022)

10612 Qiaozhuo Wu, Xiao-Ying Xie, Qingzhong Li, Steve Scheiner, Enhancement of Tetrel Bond Involving Tetrazole-TtR3 (Tt = C, Si; R = H, F). Promotion of SiR3 Transfer by a Triel Bond, Phys. Chem. Chem. Phys. (2022)

10613 Yu-Feng Ding, Shuang-Feng Yin, Meng-Qiu Cai., Enhanced Photocatalytic Toluene Oxidation Performance Induced by Two Types of Cooperative Fluorine Doping in Polymeric Carbon Nitride with the First-principles Calculations, J. Coll. Interf. Sci. (2022)

10614 Nadeem Ahmed, Wajeeha Zareen, Zahid Shafiq, et al., A Coumarin Based Schiff Base: An Effective Colorimetric Sensor for Selective Detection of F– Ion in Real Samples and DFT Studies, Spectrochim. Acta A (2022) (Multiwfn was not properly cited!)

10615 Rui Chen, Qiuyue Li, Zhiwei Zhang, et al., Solvent effect on ESIPT process of N-(8-Quinolyl) salicylaldimine: a DFT/TD-DFT calculation, J. Photochem. Photobiol. A (2022)

10616 Saima Rania, Nabil Al-Zaqri, Javed Iqbal, et al., Designing dibenzosilole core based, A2–π–A1–π–D–π–A1–π–A2 type donor molecules for promising photovoltaic parameters in organic photovoltaic cells, RSC Adv., 12, 29300 (2022)

10617 Qianqian Tang, Qing Chen, Mingsong Zhou, Dongjie Yang, Preparation of polyether amine-bridged lignosulfonate for utilization as a nano dye dispersant, Int. J. Biol. Macromol. (2022)

10618 PRIYA RANI, Ranjeet Dalal, Sunita Srivastava, Tankeshwar Kumar, Tuning Properties of Graphene Quantum Dots by Passivation, Phys. Chem. Chem. Phys. (2022)

10619 Chenquan Ni, Yu Xie, Chang Liu, et al., Exploring the separation mechanism of Gemini surfactant in scheelite froth flotation at low temperatures: surface characterization, DFT calculations and kinetic simulations, Sep. Purif. Technol. (2022)

10620 Ibon Alkorta, Anthony Legon, Reduced nucleophilicity: An intrinsic property of the Lewis base atom interacting with H in hydrogen-bonds with Lewis acids HX (X = F, Cl, Br, I, CN, CCH, CP), Phys. Chem. Chem. Phys. (2022)

10621 Rini Prakash, Amina Mohamed, Eluvathingal D. Jemmis, Ajay Venugopal, Computational Insights on Periodicity in Bonding and Lewis Acidity and Basicity of the p-Block Trispyrazolylborate Complexes, Eur. J. Inorg. Chem. (2022)

10622 Xiuning Liang, Zhengyi Zhang, Hua Fang, Uncovering the dependence of ESIPT behaviors and fluorescence properties of two new benzothiazole-based fluorophores on solvent polarity: A TD-DFT study, Spectrochim. Acta A (2022)

10623 Rixuan Wang, Ying Ma, Picheng Chen, A Double Network Conductive Gel With Robust Mechanical Properties Based On Polymerizable Deep Eutectic Solvent, Coll. Surf. A (2022)

10624 Kai Zhang, Lei Cai, Jianzhong Fan, et al., Efficient Deep Red/Near-Infrared Thermally Activated Delayed Fluorescence Emitters via Molecular Reconstruction: Theoretical Insights, Phys. Chem. Chem. Phys. (2022)

10625 Osvaldo Yañez, Diego Inostroza, Luis Leyva-Parra, et al., Si5-pentagonal rings and Y-shaped Si4 building blocks in Li32Si18 system: similarities with the crystalline Zintl phase Li12Si7, Mol. Syst. Des. Eng. (2022)

10626 Hang Yang, Yan-Fei Hu, Jun-Jie Ding, et al., Structural evolution and bonding characteristics of neutral Cs2Bn clusters, Mol. Phys. (2022)

10627 Rui Zhao, Xianzhen Xu, Zonghua Wang, et al., Structural microheterogeneity and hydrogen bonding properties in the mixtures of two ionic liquids with a common imidazolium cation, J. Mol. Liq. (2022)

10628 Cheng-Guo Li, Hong-Li An, Lan-Qin Chai, Synthesis, spectroscopic studies and single-crystal structures of two 3-D supramolecular zinc (II) and nickel (II) complexes containing thiazole ring: antimicrobial assays, TD/DFT calculations and Hirshfeld surface analysis, Appl. Organomet. Chem. (2022)

10629 Jia Gao, Shenyu Shi, Qiuying Li, Huili Ma, Molecular insight into the polymorphism-dependent organic phosphorescence, Dyes Pigments (2022)

10630 P.C. Sumayya, V.K. Jalala, T.K. Shameera Ahammed, K. Muraleedharan, Visualization of UV and ECD spectra of E&Z isomers of N-(4'-Hydroxy-cinnamoyl)-5- hydroxyanthranilic acid, Comput. Biol. Chem. (2022)

10631 Jiqing Dong, Ran Ping, Xun Dai, Pyrrolidine-2,5-dione-derived ionic liquids promoted efficient transformation of flue gas CO2 into α-alkylidene cyclic carbonates at room temperature, J. CO2 Util., 65, 102227 (2022)

10632 Qinghua Liu, Guoxuan Li, Chengmin Gui, Zhigang Lei, Solvents evaluation for extraction of polycyclic aromatics from FCC diesel: Experimental and computational thermodynamics, Chem. Eng. Sci., 264, 118205 (2022)

10633 Annum Ahsan, Sehrish Sarfaraz, Mazhar Amjad Gilani, et al., Alkaline earthides based on 15-crown-5 ether with remarkable NLO response, Eur. Phys. J. Plus, 137, 1149 (2022)

10634 Abdulrahman Allangawi, Tariq Mahmood, Khurshid Ayub, Mazhar Amjad Gilani, Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER), Mater. Sci. Semicon. Proc., 153, 107164 (2023)

10635 Hao Chen, Guo-Hao Zhang, Ling He, et al., Nanopockets with a Thermoresponsive Nitrate Ionic Liquid for Highly Efficient Uranium Extraction at High Acidity, ACS Appl. Nano Mater. (2022)

10636 Muhammad Hanif, Naveen Kosar, Tariq Mahmood, et al., Schiff Bases Derived from 2-Amino-6-methylbenzothiazole, 2-Amino-5-chloropyridine and 4-Chlorobenzaldehyde: Structure, Computational Studies and Evaluation of Biological Activity, ChemistrySelect (2022)

10637 Nasurullah Mahar, V. Vetrivelan, S. Muthu, et al., Surface enhanced Raman spectra(SERS), Computational study of Gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer agent, Comput. Theor. Chem. (2022)

10638 Arshad Hussain, Andleeb Mehmood, Adil Saleem, et al., Polyetherimide Membrane with Tunable Porous Morphology for Safe Lithium Metal-based Batteries, Chem. Eng. J. (2022)

10639 Goodness J. Ogunwale, Hitler Louis, Terkumbur E. Gber, Adedapo S.Adeyinka, Modeling of pristine, Ir- and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs, J. Environ. Chem. Eng. (2022)

10640 Noura Aflak, El Mountassir El Mouchtari, Hicham Ben El Ayouchia, et al., Copper-on-Magnetically Activated Carbon-Catalyzed Azide-Alkyne Click Cycloaddition in Water, Catalysts, 12, 1244 (2022)

10641 Jianghong Yang, Yang Zhang, Zhongliang Li, et al., Three Birds with One Stone: Tetramethylurea as Electrolyte Additive for Highly Reversible Zn-Metal Anode, Adv. Funct. Mater. (2022)

10642 Zengyuan Li, Shunyan Ning, Yunshu Su, et al., Highly stable macro-porous N-donor CyMe4-BTPhen/SiO2-P adsorbent for efficient selective extraction of actinides from HLLW: An experimental, mechanism, theoretical study, Environmental Nanotechnology, Monitoring & Management, 18, 100749 (2022)

10643 Y. Lei, Z.N. Jiang, X.Q. Zeng, et al., Preparation of ZIF-67@ DTMS NPs/Epoxy composite coating and its anti-corrosion performance for Q235 carbon steel in 3.5 wt.% NaCl solution, Coll. Surf. A (2022)

10644 Xin Jin, Dingding Wu, Cun Liu, et al., Facet effect of hematite on the hydrolysis of phthalate esters under ambient humidity conditions, Nat. Commun., 13, 6125 (2022)

10645 Lixin Liu, Xiaoyu Hao, Jianlin Yan, Shuo Chen, Separation of ethyl acetate-isopropanol using low transition temperature mixtures: Vapor-liquid equilibrium experiments and quantum chemical calculation, J. Mol. Liq., 367, 120589 (2022)

10646 Aamir Hassan Shah, Zisheng Zhang, Zhihong Huang, et al., The role of alkali metal cations and platinum-surface hydroxyl in the alkaline hydrogen evolution reaction, Nat. Catal., 5, 923 (2022)

10647 Qijuan Xiong, Kaipeng Zhao, Yuling Cheng, et al., Optical properties, bioimaging and theoretical calculation of a Zn(II) complex based on triphenylamine derivative, Spectrochim. Acta A (2022)

10648 Bishwajit Boruah, Bulumoni Kalita, Insights of Hydrogen Adsorption and Dissociation on Ni Doped Mg4 Clusters: A DFT Study, Comput. Theor. Chem. (2022)

10649 Xiaoxia Liu, Yang Wu, Yangyang Wang, et al., Extraction of Au(iii) from hydrochloric acid media using a novel amide-based ionic liquid, New J. Chem. (2022)

10650 A. Romo-Gutiérrez, Z. N. Cisneros-García, J. G. Rodríguez-Zavala, et al., Improvement of photovoltaic-related parameters through bromination and the role of chlorine, bromine, iodine, and dehalogenation in the fluorinated Y6 small molecule, Mol. Phys. (2022)

10651 Wen-Wu Liu, Sheng-Tao Niu, Zhi-Qiang Xu, et al., Highly-Dispersed Nickel on 2D Graphitic Carbon Nitrides (g-C3N4) for Facilitating Reaction Kinetics of Lithium-Sulfur Batteries, Appl. Surf. Sci. (2022) (Multiwfn was not properly cited!)

10652 Zhao-Yu Ma, Chang Liu, Yu-Ren Xue, et al., Demystifying viscous isoalkanes as the organic solvent in interfacial polymerization for manufacturing desalination membranes, Desalination, 545, 116166 (2023)

10653 Fang Si, WenHui Yue, Li Su, et al., The effect of metal silver(I) salt on CO2 conversion to α-alkylidene cyclic carbonates: A DFT study, J. CO2 Util., 66, 102267 (2022)

10654 Y. Torubaev, I. Skabitskiy, Carbon-atom hybridization tunes the halogen-bond strength in the series of DABCO·C2H2nI2 (n = 0–2) cocrystals, Acta Cryst., C78 (2022)

10655 Wen Lu, Jiongya Tang, Zhenzhen Gu, et al., Crystal structure, in vitro cytotoxicity, DNA binding and DFT calculations of new copper (II) complexes with coumarin-amide ligand, J. Inorg. Biochem. (2022)

10656 Yan-Zhen Zheng, Yu-Xin Jiang, Yu Zhou, Yu-Cang Zhang, The molecular nature of the eliminating azeotropy of dimethyl carbonate–ethanol system by ionic liquid entrainer, Sep. Purif. Technol. (2022)

10657 Xin-yue Zhou, Zhuang Hu, Jia-le Zhou, et al., In-situ immobilization mechanism of lead and cadmium species by pyrolytic char in MSW pyrolysis process: Effect of chlorine group, J. Anal. Appl. Pyrol. (2022)

10658 Changqing Miao, Zhiying Ma, Laigui Yu, et al., Controllable Synthesis and Synergistic Antioxidation Mechanism of Poly(p-methoxyphenol-phenylamine) in Biodegradable Vegetable-Based Lubricating Oils, Ind. Eng. Chem. Res. (2022)

10659 Arnis Zagata, Kaspars Traskovskis, Sergey Belyakov, et al., Dicyanomethylene-functionalized s-indacene-based D-π-A-π-D dyes exhibiting large near-infrared two-photon absorption cross-section, Dyes Pigments, 208, 110864 (2022)

10660 Ping Li, Zijie Wang, Wenjing Li, et al., Design of Thermally Activated Delayed Fluorescence Materials with High Intersystem Crossing Efficiencies by Machine Learning-Assisted Virtual Screening, J. Phys. Chem. Lett., 13, 9910 (2022)

10661 Jianhui Zheng, Yao Wang, Juncheng Wang, et al., Toward Understanding the Effect of Fluoride Ions on the Solvation Structure in Lithium Metal Batteries: Insights from First-Principles Simulations, ACS Appl. Mater. Interfaces (2022)

10662 Zhengguo Song, Xuesong Zhao, Youming Dong, et al., Effects of polystyrene nanoplastics with different functional groups on the accumulation and toxicity of Pb on dandelion, Chemosphere (2022)

10663 Yingzi Lin, Junjie Chen, Hao Li, et al., Synergistic and efficient degradation of acid red 73 by UV/O3/PDS: Kinetic studies, free radical contributions and degradation pathways, Environ. Res. (2022)

10664 Jie Liu, Wei Huang, Baoshuai Liang, et al., C3-Symmetric Propeller-like Phenanthridine Derivative with Multiple Write-In Modes for Programmable Anti-Counterfeiting, Chem. Mater. (2022)

10665 Faten M. Atlam, Amr A. Mohamed, Mohamed K. Awad, New Theoretical Insights about Anticorrosive Effects and Adsorption Mechanism of Some α-Amino Acids on Al Surface: DFT, MEP, FMO, NBO, QSAR, Fukui Functions and Monte Carlo Simulation, Prot. Met. Phys. Chem. (2022)

10666 Ricardo Pino Rios, Alejandro Vásquez-Espinal, Sudip Pan, et al., BH4Ng+ (Ar–Rn): Viable Compounds with a B-Ng Covalent Bond, ChemPhysChem (2022)

10667 Tianyi Ma, Rui Wang, Wenqing Wang, et al., Studies on the thermal degradation mechanism of polyethylene terephthalate and its 2-carboxy ethyl (phenyl) phosphinic acid copolymers, Polym. Degrad. Stab., 206, 110185 (2022)


10669 Priya Rani, Ranjeet Dalal, Sunita Srivastava, Effect of surface modification on optical and electronic properties of graphene quantum dots, Appl. Surf. Sci., 609, 155379 (2023)

10670 Fawen Liang, Zhang Liu, Xueding Jiang, et al., NaOH-modified biochar supported Fe/Mn bimetallic composites as efficient peroxymonosulfate activator for enhance tetracycline removal, Chem. Eng. J. (2022)

10671 Muhammad Usman Khan, Riaz Hussain, Junaid Yaqoob, et al., Theoretical design and prediction of novel fluorene-based non-fullerene acceptors for environmentally friendly organic solar cell, Arabian J. Chem. (2022)

10672 Han Zhang, Juncheng Jiang, Miao Fei, et al., Thermal hazard characteristics and essential mechanism study of 1-hydroxybenzotriazole: Thermodynamic study combined DFT simulation, Proc. Saf. Environ. (2022)

10673 Junlei Wang, Hongshuai Gao, Congwen Qin, et al., Experimental and theoretical study on the extraction of keratin from human hair using protic ionic liquids, J. Mol. Liq. (2022)

10674 Subrahmanya Prasad Kuntar, Ayan Ghosh, Tapan K. Ghanty, Superstrong Chemical Bonding of Noble Gases with Oxidoboron (BO+) and Sulfidoboron (BS+), J. Phys. Chem. A (2022)

10675 Peng Wu, Yang Gu, Langxing Liao, et al., Coordination Switch Drives Selective C−S Bond Formation by the Non-heme Sulfoxide Synthases, Angew. Chem. (2022)

10676 Danning Zheng, Dan Xu, Junqiang Qiu, et al., Insight into the effect of anions on cycloaddition of CO2 catalyzed by carboxylate anion-based ionic liquids: a theoretical study by QM and MD, J. Mol. Liq. (2022)

10677 Mingjun Han, Xin Wei, Jianyong He, et al., Selective adsorption mechanism of copper from nickel electrolytes by tert-butyl 2-(N-octyl-2-picolyamino) acetate functionalized chelating resin: A DFT study, Appl. Surf. Sci. (2022)

10678 Hong Yao, YingDe Li, Geometries and electronic structures of Pn-1Al (n=20-40) cages: A DFT study, Comput. Theor. Chem. (2022)

10679 S. Kotsyuda, Ahmet Nadi Toraman, Patrick Voßnacker, et al., Noncovalent Interactions in Halogenated Pyridinium Salts of the Weakly Coordinating Anion [Al(OTeF5)4]–, Chem. Eur. J. (2022)

10680 Pei Huang, Jiufu Lu, Lingxia Jin, et al., A DFT/TDDFT investigation on chromone derivatives: fluorescence and electronic properties, ResearchSquare (2022)

10681 Xuexian Cui, Wenchao Geng, Huifeng Jiang, Bian Wu, Photobiocatalytic Cascades for Acylating N-Heterocycles with Natural Amino Acids via the 2-Keto Acids, Adv. Synth. Catal. (2022)

10682 Zhaoyang Yin, Wei Huang, Zhiwei Zeng, et al., Toward Advanced High-Performance Insensitive FOX-7-like Energetic Materials via Positional Isomerization, ACS Appl. Mater. Interfaces (2022)

10683 Zhiheng Ding, Zhaorui Xin, Xin Guo, et al., 26.2: Invited Paper: Computational chemistry study of an aggregation-induced delayed fluorescence material: synthesis and properties, International Conference on Display Technology 2022 (Volume 53, Issue S1)

10684 Lei Zhang, Shuang-Long Wang, Guo-Hao Zhang, et al., Design principles based on intramolecular interactions for hydroxyl-functionalized covalent organic frameworks, Cell Rep. Phys. Sci. (2022)

10685 Christian David Alcívar León, Jonathan Buenaño-Peñafiel, Pablo Bonilla-Valladares, et al., Estudio teórico de interacciones intermoleculares en compuestos (carbonil) pseudo-halogenados, xc(o)z y x-scn, xF, CL, CCL2F, CCL3 Y Z: NCS, SCN, InfoANALÍTICA (2022) (Multiwfn was not properly cited!)

10686 Haojun Yao, Song Liu, Zhiming Xing, et al., Thionation toward High-Contrast ACQ-DIE Probes by Reprogramming the Aqueous Segregation Behavior: Enlightenment from a Sulfur-Substituted G-Quadruplex Ligand, Anal. Chem. (2022)

10687 Liqiong Luo, Wenjia Hao, Bo Jin, et al., Solvent-free 3D layered energetic metal organic framework: Structure, stability, and its laser response, J. Solid State Chem. (2022)

10688 Hitler Louis, Daniel Etiese, Tomsmith O. Unimuke, et al., Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H2S gas, RSC Adv., 12, 30365 (2022)

10689 B. Aysha Rifana, Shyam Sundar, Johanan Christian Prasana, A. Anuradha, Quantum Computational, Spectroscopy Investigation (FTIR, FT-Raman), HOMO-LUMO and Docking Studies on Selegiline, Science Academique (2022)

10690 Anup Thomas, Mahesh G. Wakhradkar, Siddlingeshwar B, et al., Computational Study on the Effect of Thienyl π-Donor on the Optical Response of Nonclassical Oligo-Pyrazinothienothiadiazole Biradicaloids, J. Phys. Chem. A (2022)

10691 Lijun Fang, Zhenxing Li, Chongchong Wu, et al., Understanding adsorption mechanisms of mercury over unburned carbon, Fuel, 333, 126399 (2023)

10692 Ivaylo Tankov, Rumyana Yankova, Dencho Mihov, Influence of the coordination metal on the thermal properties of double selenates: theoretical insights and experimental study, J. Mol. Struct. (2022)

10693 Yan Zhao, Kaiyue Jiang, Can Li, et al., Quantum nanomagnets in on-surface metal-free porphyrin chains, Nat. Chem. (2022)

10694 Hongping Deng, Yan Chen, Li Xu, et al., A Biomimetic Emitter Inspired from Green Fluorescent Protein, J. Phys. Chem. B (2022)

10695 Sapphire McNeil, Thomas Malcomson, Andrew Kerridge, A theoretical investigation of uranyl covalency via symmetry-preserving excited state structures, Phys. Chem. Chem. Phys. (2022)

10696 Frank Hu, Francis He, David J. Yaron, Semiempirical Hamiltonians learned from data can have accuracy comparable to Density Functional Theory, Arxiv (2022)

10697 Zongwei Hao, Shengjun Han, Huajian Xu, et al., Insights into the rheological properties, multi-scale structure and in vitro digestibility changes of starch-β-glucan complex prepared by ball milling, Int. J. Biol. Macromol. (2022)

10698 Geethapriya J, Shanthidevi A, Arivazhagan M, et al., Synthesis, characterization, computational, excited state properties, wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine, J. Ind. Chem. Soc. (2022) (Multiwfn was not properly cited!)

10699 Jamelah S.Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, et al., Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations, J. Mol. Struct., 1274, 134418 (2023)

10700 Mahula Santra, Deepak Kunzru, Dharamashi Rabari, A stability analysis of choline chloride: Urea deep eutectic solvent using density functional theory, Comput. Theor. Chem. (2022)

10701 Pratik Sarkar, Krishnan Thirumoorthy, Anakuthil Anoop, Venkatesan Samy Thimmakondu, Planar pentacoordinate carbon in [XC7H2]2+ (X = Be and Mg) and its derivatives, Phys. Chem. Chem. Phys. (2022)

10702 Oksana Fizer, Maksym Fizer, Michael Filep, et al., On the structure of cetylpyridinium perchlorate: A combined XRD, NMR, IR and DFT study, J. Mol. Liq., 368, 120659 (2022)

10703 Yue Yu, Zhiliang Yu, Zetong Ma, et al., D–π–A–π–D-type Fluorophores based on Pyridal[2,1,3]thiadiazole acceptor with hybridized local and charge-transfer excited-state for high-efficiency OLEDs, Dyes Pigments, 208, 110868 (2022) (Multiwfn was not properly cited!)

10704 Zongwei Hao, Shengjun Han, Huajian Xu, et al., Insights into the rheological properties, multi-scale structure and in vitro digestibility changes of starch-β-glucan complex prepared by ball milling, Int. J. Biol. Macromol. (2022)

10705 Feilong Wang), Qiongrong Ou, Shuyu Zhang, Enhancement of intrinsic optical transitions in silicon nanocrystals by state localization, Phys. Rev. B, 106, 155425 (2022)

10706 Di Kang, Yao Yao, Zhongmin Su, Hong-Liang Xu, Probing the Structure–Property Relationships of Na+···Cl–@C50N5H5 under the External Electric Field, Inorg. Chem. (2022)

10707 Naveen Kosar, Laraib Zari, Khurshid Ayub, et al., NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes, Optik, 271, 170139 (2022)

10708 Xin Jiang, Jian Zhang, Ruiqing Fan, et al., Multiple Interpenetrating Metal–Organic Frameworks with Channel-Size-Dependent Behavior for Selective Gossypol Detection and Perovskite Quantum Dot Encapsulation, ACS Appl. Mater. Interfaces (2022)

10709 Yuyue Chen, Aimin Li, Ping Xiong, et al., Three birds with one stone: Microphase separation induced by densely grafted short chains in ion conducting membranes, J. Membrane Sci., 664, 121119 (2022)

10710 Manal Goudjil, Djaffar Kheffache, Maammar Rekis, First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups, Theor. Chem. Acc., 141, 72 (2022)

10711 Yue-Ming Yu, Fan-Zhi Bu, Lu Liu, et al., A novel sustained-release formulation of 5-fluorouracil-phenylalanine cocrystal self-assembled by cocrystal-entrapped micelle strategy displays enhanced antitumor efficacy, J. Mol. Liq., 368, 120665 (2022)

10712 Maksym M. Fizer, Oksana I. Fizer, Mikhailo V. Slivka, Ruslan T. Mariychuk, New [1,3]thiazolo[3,2-b][1,2,4]triazol-7-ium cationic surfactant as a stabilizer of silver and gold nanoparticles, Appl. Nanosci. (2022)

10713 Jia-Hong Huang, Li-Ying Liu, Zhao-Yang Wang, et al., Modular Cocrystallization of Customized Carboranylthiolate-Protected Copper Nanoclusters via Host–Guest Interactions, ACS Nano (2022)

10714 Zhi-Zhou Ma, Qiao-Hong Li, Zirui Wang, et al., Electrically regulating nonlinear optical limiting of metal-organic framework film, Nat. Commun., 13, 6347 (2022) (Multiwfn was not properly cited!)

10715 Luka Matović, Nemanja Trišović, Jelena Lađarević, et al., Synthesis of novel pyridinium based compounds and their possible application in dye-sensitized solar cells, J. Mol. Struct., 1274, 134433 (2023)

10716 Issa M.El Nahhal, MustafaAl Aqad, Fawzi S.Kodeh, et al., N-Halamine-modified mesoporous silica for water disinfection, Mater. Chem. Phys. (2022)

10717 Yuce Chen, Zhen Li, Yu Yin, et al., Identification of 2-aminothiazoyl piperidine derivatives as a new class of adjuvants potentiating the activity of colistin against Acinetobacter baumannii, Chin. Chem. Lett. (2022) (Multiwfn was not properly cited!)

10718 Xiaofeng Yuan, Qianjin Guo, Shuhai Zhang, et al., Comprehensive study on thermal decomposition mechanism and interaction of 3-Nitro-1,2,4-Triazol-5-One/Poly-3-nitromethyl-3-methyloxetane plastic bonded explosives, J. Anal. Appl. Pyrol., 168, 105753 (2022)

10719 Xiaoxue Wu, Wei Shi, Yunfan Yang, et al., Multi-targeted fluorescent probes for detection of Zn(II) and Cu(II) ions based on ESIPT mechanism, 287, 122051 (2023)

10720 Cui-Cui Yang, Jing Ye, Wei Quan Tian, et al., Butterfly-Shaped Nanographenes with Excellent Second Order Nonlinear Optical Properties: the Synergy of B/N and Azulene, Chem. Eur. J. (2022)

10721 G. Thilagavathi, A. Kanagavalli, R. Jayachitra, et al., Synthesis, structural, computational, electronic spectra, wave function properties and molecular docking studies of (Z)-4-(((5-methylfuran-2-yl)methylene)amino)-N-(thiazol-2-yl)benzenesulfonamide, J. Ind. Chem. Soc. (2022)

10722 Yongxin Wang, Yinquan Sui, Mengying Sun, et al., Research on hydrogen adsorption characteristics of Pt decorated cup-stacked carbon nanotubes, Diamond. Relat. Mater. (2022) (Multiwfn was not properly cited!)

10723 Jian Zhao, Ya Gao, Weiyu He, et al., Synthesis, characterization and biological evaluation of two cyclometalated iridium(III) complexes containing a glutathione S-transferase inhibitor, J. Inorg. Biochem., 238, 112050 (2023)

10724 Shehla Gul, Shanza Hameed, Muhammad Ans, Javed Iqbal, Carbazole-based donor materials with enhanced photovoltaic parameters for organic solar cells and hole-transport materials for efficient perovskite solar cells, J. Mol. Model., 28, 367 (2022)

10725 Qingqing Zhang, Yang Liu, Zhinan Jiang, et al., Femtosecond transient absorption spectroscopy on the thermally activated delayed fluorescence of bis[4-(9-H-carbazole)phenyl] sulfone, J. Lumin., 253, 119459 (2023)

10726 Erli Yanga, Hong Yanga, Zhenqiang Ning, et al., Construction of Carbon Dots with Wavelength-tunable Electrochemiluminescence and Enhanced Efficiency, ChemRxiv (2022)

10727 Mingyue Qiu, Jie Li, Haonan Wu, et al., One-pot non-covalent heterogenization and aromatization of poly(ionic liquids) for metal-/cocatalyst-free and atmospheric CO2 conversion, Appl. Catal. B, 322, 122125 (2022)

10728 Houda Hamdaoui, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine, J. Phys. Org. Chem. (2022)

10729 Modhusudan Mondala, Shatarupa Basaka, Salim Alia, et al., Exploring inclusion complex of an anti-cancer drug (6-MP) with β-cyclodextrin and its binding with CT-DNA for innovative applications in anti-bacterial activity and photostability optimized by computational study, RSC Adv., 12, 30936 (2022)

10730 Issiah B. Lozada, Jason D. Braun, J. A. Gareth Williams, David E. Herbert, Yellow-Emitting, Pseudo-Octahedral Zinc Complexes of Benzannulated N^N^O Pincer-Type Ligands, Inorg. Chem. (2022) (Multiwfn was not properly cited!)

10731 Chunying Rong, Farnaz Heidar-Zadeh, Ramón Alain Miranda-Quintana, et al., Ranking the energy minima of the 20 natural amino acids using conceptual tools, Theor. Chem. Acc., 141, 71 (2022)

10732 Peng Gao, Jun Zhang, Zhiqun Guo, et al., Experimental and quantum chemical calculations investigations of morpholine-based ionic liquids as extractants for efficient extraction of nitrogen heterocyclic neutral compounds, Fuel, 333, 126446 (2023)

10733 Yun Xiong, Shicheng Dong, Shenglai Yao, Non-aromatic 1,3-Disilapyrroles: a class of stable organosilicon-based triplet diradicals, ResearchSquare (2022)

10734 Chun-Ju Lu, Zhen-Zhou Tang, Zhi-Wei Su, et al., Secondary Metabolites from Marine-Derived Fungus Aspergillus carneus GXIMD00519, Rec. Nat. Prod. (2022)

10735 Jianwei Shen, Ajay Jha, Meng Lv, et al., Ultrafast photoinduced dynamics of a donor-(π)bridge-acceptor based merocyanine dye, Sci. Rep., 12, 18216 (2022)

10736 Cheng-chuang Li, Hao Gu, Jie Tang, et al., A novel energetic framework with the combination of 5,6-fused triazolo-triazine and nitropyrazole-tetrazole for energy-stability balanced explosive, Def. Technol. (2022) (Multiwfn was not properly cited!)

10737 Shaomin Xue, Yujia Rong, Ning Ding, et al., Simultaneous Recognition and Separation of Organic Isomers Via Cooperative Control of Pore-Inside and Pore-Outside Interactions, Adv. Sci. (2022)

10738 Yuan Liu, Hongsen Li, Yuequn Zhao, et al., Design, Synthesis, and Antifungal Activities of Novel Sulfoximine Derivatives for Plant Protection, Pest Manage. Sci. (2022) (Multiwfn was not properly cited!)

10739 Xiaodi Dong, Baoquan Wan, Yang Feng, et al., Ultra-low-permittivity, high hydrophobic, and excellent thermally stable fluoroelastomer/polyimide composite films employing dielectric reduction, Eur. Polym. J., 181, 111667 (2022)

10740 Jianguang Qi, Yajuan Qu, Mengjin Zhou, et al., Phase behavior and molecular insights on the separation of dimethyl carbonate and methanol azeotrope by extractive distillation using deep eutectic solvents, Sep. Purif. Technol., 305, 122489 (2023)

10741 Zakir Ullah, HyunJee Kim, Y.Sheena Mary, HyungWook Kwon, Insights into Caffeine Adsorption on the Surface of Corannulene: A Sensor Study, J. Mol. Liq. (2022) (Multiwfn was not properly cited!)

10742 Nannan Qin, Yanyan Sun, Chao Hu, et al., Boosting high initial coulombic efficiency of hard carbon by in-situ electrochemical presodiation, J. Energy Chem. (2022)

10743 Shenggan Luo, Lanxuan Liu, Chu-Jun Lyu, et al., Understanding the effectiveness of enzyme pre-reaction state by a quantum-based machine learning model, Cell. Rep. Phys. Sci. (2022)

10744 Sama Selseleh Zakeri, Morteza Rouhani, Zohreh Mirjafary, Comparative DFT study on the H2 adsorption and the sensing properties of BN-, BP-, AlN-, and AlP-decorated graphene nanoflakes, Diamond Relat. Mater., 130, 109510 (2022)

10745 Sajad Hussain Dar, Najmul Hasan, Manish Rana, et al., Synthesis and spectral studies of Ni(Ⅱ) complexes involving functionalized dithiocarbamates and triphenylphosphine: X-ray crystal structure, thermal stability, Hirshfeld surface analysis, DFT and biological evaluation, Inorg. Chim. Acta, 545, 121271 (2023)

10746 Simiao Zhang, Xiaoxue Wang, Li-Li Han, et al., Atroposelective Synthesis of Triaryl α-Pyranones with 1,2-Diaxes by N-Heterocyclic Carbene Organocatalysis, Angew. Chem. (2022)

10747 Yunhu Wang, Kunpeng Wang, Fangxu Dai, et al., A warm-white light-emitting diode based on single-component emitter aromatic carbon nitride, Nat. Commun., 13, 6495 (2022)

10748 Yingxu Gong, Jimin Shen, Yining Wu, et al., Ligands-triggered evolution of catalytic intermediates during periodate activation via soluble Mn(II) for organic contaminants’ abatement, Appl. Catal. B, 322, 122093 (2023)

10749 Rodolfo Moreno-Fuquen, Esteban García-Torres, Kevin Arango-Daraviña, Javier Ellena, Structural, Theoretical Analysis, and Molecular Docking of Two Benzamide Isomers. Halogen Bonding and Its Role in the Diverse Ways of Coupling with Protein Residues, Chem. Pharm. Bull., 70, 782 (2022)

10750 Chen Chen, Yingying Guo, Siyu Zhao, et al., Chiral ionic liquid-multi walled carbon nanotubes composite membrane applied to the separation of amino acid enantiomers, J. Chromatogr. A, 1685, 463630 (2022) (Multiwfn was not properly cited!)

10751 Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, et al., Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [СBnHnCH3]− (n = 5, 9, 11) Anions, Inorganics, 10, 186 (2022)

10752 Ling Liu, Shuning Li, Haotian Zu, Xiuhui Zhang, Unexpectedly significant stabilizing mechanism of iodous acid on iodic acid nucleation under different atmospheric conditions, Sci. Total Environ. (2022)

10753 Xinhua Jia, Qiong Wang, Fang Huang, et al., Cation Bridge Mediating Homo- and Cross-Coupling in Copper-Catalyzed Reductive Coupling of Benzaldehyde and Benzophenone, Inorg. Chem. (2022)

10754 Jiawei Guo, Wenhao Li, Yitao Liao, et al., Thermodynamic Equilibrium-Nonequilibrium Competition in Nanofilaments for Achieving Complementary Electronic Synapses, Adv. Funct. Mater. (2022)

10755 Avik Bhattacharjee, Dayalis S. V. Brown, Trent E. Ethridge, et al., Computational Investigation into Heteroleptic Photoredox Catalysts Based on Nickel(II) Tris-Pyridinethiolate for Water Splitting Reactions, ACS Org. Inorg. Au (2022)

10756 Jiafu Xing, Xingyi Liu, Yasen Dai, et al., Phase behavior and extraction mechanism of ethanol in alcohol ester mixture separated by deep eutectic solvents, J. Mol. Liq., 368, 120694 (2022)

10757 Hanbo Zheng, Weijie Lv, Xufan Li, et al., Electrical Properties of Insulating Liquids Based on Molecular Properties Calculated by Density Functional Theory, IEEE Transactions on Dielectrics and Electrical Insulation (2022)

10758 Chang-Fei Yu, Bingyou Jiang, Liang Yuan, et al., Inhibiting effect investigation of ammonium dihydrogen phosphate on oxidative pyrolysis characteristics of bituminous coal, Fuel, 333, 126352 (2023)

10759 Weihong Chen, Jiayuan Liu, Wei-Ming Sun, et al., Metalloborospherenes with a Stabilized Classical Fullerene-Like Borospherene B36 as Electric Field Manipulated Second-Order Nonlinear Optical Switches, New J. Chem. (2022)

10760 Yonggang Yang, Tiantian Guan, Yang Liu, et al., Distinguishing the Quantum Yield and Lifetime of Carbazole-Based Room-Temperature Phosphorescence Materials: QM/MM Study, Ann. phys. (2022)

10761 Yitao Zheng, Letian Zhang, Zihao Huang, et al., Bright Organic Mechanoluminescence and Remarkable Mechanofluorochromism from Circularly Polarized TADF Enantiomers with Aggregation-Induced Emission Properties, Chem. Eur. J. (2022)

10762 Muhammad Khalid, Salma Naz, Khalid Mahmood, et al., First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules, RSC Adv., 12, 31192 (2022)

10763 Hui Cao, Zixin Chen, Yanan Kong, et al., Dispersive Liquid‐Liquid Microextraction (DLLME) Based on Solidification of Switchable Hydrophilicity Solvent Coupled with High‐Performance Liquid Chromatography (HPLC) with Photodiode Array (PDA) Detection for the Determination of Pyrethroid Pesticides in Grains, Anal. Lett. (2022) (Multiwfn was not properly cited!)

10764 Jingchang Zhang, Yanlian Niu, Fandong Kong, Maocai Yan, Ionic Liquid Mediated Triple Catalysis for Alkylation and Methylation of Acyl Chlorides with Mechanistic Insight, J. Catal., 416, 58 (2022) (Multiwfn was not properly cited!)

10765 Liuting Wang, Tingting Yang, Zhen Wang, et al., Intermolecular amide and aldehyde interactions: rotational spectroscopy of the complexes of formaldehyde with 2-azetidinone and formamide, Phys. Chem. Chem. Phys. (2022)

10766 Zakir Ullah, JyunJee Kim, Y.Sheena Mary, et al., Adsorption of Pyrimidin-2-amine (PA) on Graphene Quantum Dots (GQDs): Non-Covalent Interaction Study., J. Mol. Liq. (2022) (Multiwfn was not properly cited!)

10767 Yuqing Ni, Yong Pan, Juncheng Jian, et al., Combined computational and experimental investigation on the Fenton reagent catalysed hydroxylation of benzene, J. Taiwan Inst. Chem. Eng., 141, 104576 (2022)

10768 Famin Yu, Zhonghua Liu, Jiarui Li, et al., Bottom-up design and assembly with superatomic building blocks, Chin. Phys. B (2022)

10769 Yaqiang Li, Penghui Ren, Yuanhang Zhang, et al., The Influence of Leveler Brilliant Green on Copper Superconformal Electroplating Based on Electrochemical and Theoretical study, J. Indust. Eng. Chem. (2022)

10770 Mohammad Khorsandi, Ebrahim Nemati-Kande, Farzaneh Hosseini, et al., Effect of choline chloride based deep eutectic solvents on the aqueous solubility of 4-hydroxycoumarin drug: Measurement and correlation, J. Mol. Liq. (2022)

10771 Qianjin Guo, Shuhai Zhang, A theoretical investigation into the effect of solvent on crystal morphology of 1-methyl-3,4,5-trinitro-1H-pyrazole (MTNP), J. Crystal Growth (2022)

10772 Wan-ping Chen, Run-quan Wang, Yue-rong Zhang, et al., HPLC, fluorescence spectroscopy, UV spectroscopy and DFT calculations on the mechanism of scavenging •OH radicals by Hypericin., J. Mol. Struct. (2022)

10773 Qian Fu, Chenxi Wang, Jia Chen, et al., BiPO4/BiOCl/g-C3N4 heterojunction based photoelectrochemical sensing of dopamine in serum samples, Coll. Surf. A (2022)

10774 Phan Dang Cam-Tu, Nguyen Tien Trung, Complexes of carbon dioxide with methanol and its monohalogen-substituted: beyond the tetrel bond, Chem. Phys. Lett. (2022)

10775 Jianqing Li, Jun Dai, Zeyan Zhuang, et al., Combining PD-L1 blockade with immunogenic cell death induced by AIE photosensitizer to improve antitumor immunity, Biomater., 291, 121899 (2022)

10776 Qingyue Han, Suqing Wang, Wenhan Kong, et al., Realizing compatibility of high voltage cathode and poly (ethylene oxide) electrolyte in all-solid-state lithium batteries by bilayer electrolyte design, Chem. Eng. J., 454, 140104 (2023)

10777 N Sun, M J Ansari, A N K Lup, et al., Improved anti-inflammatory and anticancer properties of celecoxib using zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation, Arabian J. Chem., 15, 103568 (2022)

10778 Shehla Gul, Ijaz Ahmed Bhatti, Khurshid Ayub, et al., Alkali metal (Na and Li) doped C18 nanocluster with boosted electronic and nonlinear optical properties, Optik (2022)

10779 Delong Ma, Song Ma, Yunfeng Li, et al., Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics, J. Comput. Chem. (2022)

10780 Tong Deng, Yifu Chen, Yanbo Liu, et al., Constructing Janus Microsphere Membranes for Particulate Matter Filtration, Directional Water Vapor Transfer, and High-Efficiency Broad-Spectrum Sterilization, Small (2022) (Multiwfn was not properly cited!)

10781 Prabuddha Bhattacharya, Khamael M. Abualnaja, Saleem Javed, et al., Theoretical Studies, Spectroscopic Investigation, Molecular Docking, Molecular Dynamics and MMGBSA Calculations with 2-Hydrazinoquinoline, J. Mol. Struct. (2022)

10782 Shingo Hashimoto, Ryohei Kishi, Kazukuni Tahara, Theoretical study on the structures, electronic properties, and aromaticity of thia[4]circulenes, New J. Chem. (2022)

10783 Tong Yang, Jixiong Liang, Yuanyuan Cui, et al., Achieving 34.3% External Quantum Efficiency for Red Thermally Activated Delayed Fluorescence Organic Light-Emitting Diode by Molecular Isomer Engineering, Adv. Opt. Mater. (2022)

10784 Xueli Cheng, Yanyun Zhao, Jian Zuo, et al., Revealing the Delocalized π-Electrons and Aromaticity of the B3N3 Six-Membered Ring Using LOL-π Analysis, Univ. Chem. (2022)

10785 Reshma Jose, Sourav Pal, Gopalan Rajaraman, A Theoretical Perspective to Decipher the Origin of High Hydrogen Storage Capacity in Mn(II) Metal-Organic Framework, ChemPhysChem (2022) (Multiwfn was not properly cited!)

10786 M. G. Sarghein, R. Ghiasi, S. Baniyaghoob, CHEMISORPTION OF C2H2 ON C20 BOWL: A COMPUTATIONAL INVESTIGATION, J. Struct. Chem., 63, 1600 (2022)

10787 Zhezheng Ding, Timing Fang, Guohui Zhou, et al., Theoretical investigation on interactions between N-methylpyrrolidone-FeCl3 and components in model oil: The role of S-Fe coordination in thiophene removal, J. Mol. Liq., 368, 120719 (2022)

10788 Madison B. Berger, G. Andrés Cisneros, Distal Mutations in the Beta-clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity, ChemRxiv (2022)

10789 Yan Li, Mingchao Zhang, Lina Geng, Zhiqiang Zhang, Mechanism of [3+2] Annulations between Indole-2-formaldehydes and Isatins Mediated by N-Heterocyclic Carbene: A DFT Study, New J. Chem. (2022) (Multiwfn was not properly cited!)

10790 Romana Mičová, Cyril Rajnák, Jan Titis, et al., An exchange interaction of the antiferromagnetic nature in benzoate bridged Mn(II) chains, New J. Chem. (2022)

10791 Han Zhao, Yongwen Ma, Targeted Degradation of a Heterogeneous Catalyst for Removal of Sulfamethoxazole from Wastewater, Catal. Lett. (2022) (Multiwfn was not properly cited!)

10792 Wen-wen Deng, Xue-ping Mei, Zi-jun Cheng, et al., Extraction of weak hydrophobic sulforaphane from broccoli by salting-out assisted hydrophobic deep eutectic solvent extraction, Food Chem. (2022) (Multiwfn was not properly cited!)

10793 Fan Huang, Xu Zhang, Weiwei Liu, et al., Theoretical investigations on MIL-100(M) (M=Cr, Sc, Fe) with high adsorption selectivity for nitrogen and carbon dioxide over methane, Chem. Asian J. (2022)

10794 Yanyan Liu, Jiaji Yang, Zhu Mao, et al., Donor or Acceptor: Molecular Engineering Based on dibenzo[a,c]phenazine Backbone for Highly Efficient Thermally-Activated Delayed Fluorescence Organic Light-Emitting Diodes, Adv. Opt. Mater. (2022)

10795 Chioma G. Apebende, Hitler Louis, Aniekan E. Owen, et al., Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation, Zeitschrift für Physikalische Chemie (2022)

10796 Taweesak Sudyoadsuk, Patteera Funchien, Sujinda Petdee, et al., Benzothiadiazole-based fluorophores as efficient non-doped emitters for solution-processed organic light-emitting diodes, New J. Chem. (2022)

10797 Junyi Han, Yumi Yakiyama, Youhei Takeda, Hidehiro Sakurai, Sumanene-Functionalised Bis(terpyridine)-Ruthenium(II) Complexes Showing Photoinduced Structural Change and Cation Sensing, Inorg. Chem. Front. (2022)

10798 C. Dabora Vincy, J. D. Deephlin Tarika, M. Sethuram, et al., Quantum Chemical Investigations on the Hydrogen-Bonded Interactions of Bioactive Molecule N2-(4-Methoxysalicylidene) Arginine Hemihydrate, Polycycl. Aromat. Comp. (2022)

10799 Shanza Hameed, Shehla Gul, Muhammad Ans, et al., Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior, J. Mol. Model., 28, 381 (2022)

10800 Shehla Gul, Alvina Rasool, Shanza Hameed, et al., Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties, J. Mol. Model., 28, 378 (2022) (Multiwfn was not properly cited!)

10801 Qiuying Li, Yaning He, Kaiqi Lv, Huili Ma, Theoretical study on the origin of the dual phosphorescence emission from organic aggregates at room temperature, Spectrochim. Acta A, 287, 122077 (2022)

10802 Yi Zhu, Lun Li, Yuchao Zhang, et al., Broad wavelength sensitive coumarin sulfonium salts as photoinitiators for cationic, free radical and hybrid photopolymerizations, Prog. Org. Coat., 174, 107272 (2023)

10803 Quanbin Fu, Tingting Zhang, Xin Sun, et al., Pyridine-based covalent organic framework for efficient and selective removal of Hg(II) from water: Adsorption behavior and adsorption mechanism investigations, Chem. Eng. J., 454, 140154 (2023)

10804 Zhigang Ni, Zhi Chen, Xuewei Zhang, et al., Photolysis of fungicide triadimefon: A combined experimental and theoretical investigation on homolytic C-O and C-N bonds dissociation mechanisms, J. Photochem. Photobiol. A, 436, 114402 (2023)

10805 Halit Muğlu, Muhammet Serdar Çavuş, Temel Kan Bakır, Hasan Yakan, Synthesis of new bis(thiosemicarbazone) derivatives and DFT analysis of antioxidant characteristics in relation to HAT and SET reactions, J. Ind. Chem. Soc., 99, 100789 (2022)

10806 Ma Tianyi, Gu Weiwen, Yuping Wang, et al., Thermal degradation and flame retardancy prediction of Fe, Al, and Cu-based metal-organic framework and polyethylene terephthalate nanocomposites using DFT calculation, Polymer (2022)

10807 Abdul Raouf, Muhammad Adeel, Muhammad Khalid, et al., Exploration of electronic and non-linear optical properties of novel 4-Aryl-2-methylpyridine based compounds synthesized via high-yielding Pd(0) catalysed reaction, J. Mol. Struct., 1274, 134469 (2023)

10808 Jie Li, Enhang Liang, Taobo Huang, et al., Insights into atrazine degradation by thermally activated persulfate: Evidence from dual C–H isotope analysis and DFT simulations, Chem. Eng. J., 454, 140207 (2023)

10809 Bohui Ren, Yunxiang Lu, Ranran Wang, Honglai Liu, First-principles study of chalcogen-bonded self-assembly structures on silicene: Some insight into the fabrication of molecular architectures on surfaces through chalcogen bonding, Chem. Phys., 565, 111763 (2023)

10810 Lidan Xiao, Jianlei Xue, Yong Liu, Bing Yan, Ab initio study of the low-lying states of PS molecule, J. Quant. Spectrosc. Ra., 295, 108415 (2023)

10811 John A.Agwupuye, Hitlier Louis, Terkumbur E.Gber, et al., Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents, Chem. Phys. Impact, 5, 100122 (2022)

10812 Selvarengan Paranthaman, Nirmala Vedamanickam, Mahendiraprabu Ganesan, Suresh Sampathkumar, Structure, Stability, Electronic and Magnetic Properties of FemBin (m + n = 2–4) Clusters: A DFT Study, Russ. J. Phys. Chem. A, 96, 2466 (2022)

10813 Lanlan Fu, Zhaoyang Ju, Mengting Yu, et al., Cellulose Regeneration in Imidazolium-Based Ionic Liquids and Antisolvent Mixtures: A Density Functional Theory Study, ACS Omega (2022)

10814 Qing Tian, Xiaoyan Wang, Wenyu Zhang, et al., Low-Temperature Production of Glyceric Acid from Biomass-Based Sugar via the Cooperative Roles of MgO and NaBF4, Ind. Eng. Chem. Res., 61, 16689 (2022)

10815 Ning Zhang, Longfei Yang, Wenhao Li, et al., Alkyl-Substituted N,S-Embedded Heterocycloarenes with a Planar Aromatic Configuration for Hosting Fullerenes and Organic Field-Effect Transistors, J. Am. Chem. Soc. (2022)

10816 Elena O. Levina, Maria G. Khrenova, Vladimir G. Tsirelson, Predicting the Activity of Boronate Inhibitors Against Metallo-β-lactamase Enzymes, Supercomputing Frontiers and Innovations, 8, (2022)

10817 Ding Wei, Qinlan Luo, Tong Ouyang, et al., An experimental and theoretical study on the effects of amine chain length on CO2 absorption performance, AIChE J. (2022)

10818 Xiaoyun Liu, Guorui Liu, Shuting Liu, et al., Free radical mechanism of toxic organic compound formations from o-chlorophenol, J. Hazard. Mater., 443, 130367 (2023)

10819 Sichao Yang, Chengxiang Shi, Zhensheng Shen, et al., Conversion of lignin oil and hemicellulose derivative into high-density jet fuel, J. Energy Chem. (2022)

10820 Christina Rowland, Eamonn F. Healy, Topological Analysis of the Electron Density of Molecules with Bridging Hydrogens To Tackle the Chemical Structure Monolith, Eur. J. Inorg. Chem. (2022)

10821 Peter Antal, Ivan Nemec, Jiří Pechoušek, Radovan Herchel, New Ferrocene-Based Metalloligand with Two Triazole Carboxamide Pendant Arms and Its Iron(II) Complex: Synthesis, Crystal Structure, 57Fe Mössbauer Spectroscopy, Magnetic Properties and Theoretical Calculations, Inorganics, 10, 199 (2022)

10822 Lei Hu, Kai Yang, Yunpeng Zhang, et al., Interface engineering with porous graphene as deposition regulator of stable Zn metal anode for long-life Zn-ion capacitor, J. Coll. Interf. Sci., 631, 135 (2023) (Multiwfn was not properly cited!)

10823 Wenyuan Xu, Mengsha Shen, Hongkun Huang, et al., Preparation and Redistributed Mechanism of Dimethyldichlorosilane Catalyzed by the AlCl3/ZSM-5(5T)@MIL-53(Al) Core-Shell Catalyst, New J. Chem. (2022)

10824 Yilin Wang, Qian Fu, Jia Chen, et al., Temperature-controlled electrochemical sensor based on environmentally responsive polymer/BiPO4/BiOCl/multi-walled carbon nanotube composite for the detection of catechol in water, Coll. Surf. A, 657, 130543 (2023)

10825 Yali Yang, Juanjuan Wang, Ruirui Liu, et al., Grafting of Tetraphenylethylene on Silica Surface, Characterizations, and Their Chromatographic Performance as Reversed-Phase Stationary Phases, Langmuir (2022)

10826 Chunhe Jiang, Kejiang Li, Mansoor Barati, et al., The interaction mechanism between molten SiO2-Al2O3-CaO slag and graphite with different crystal orientations: Experiment and Ab initio molecular dynamics simulation, Ceram. Int. (2022)

10827 Fan Tian, Wangxuan Li, Wenjin Guo, et al., Silver-doped nickel thiolates as electrocatalysts for heterogeneous CO2 reduction, Sci. China Mater. (2022)

10828 Chayanika Kashyap, Siddhartha K. Purkayastha, Shahnaz S. Rohman, Ankur Kanti Guha, Inorganic Bergman Cyclization: An Appeal From Theory, ChemPhysChem (2022) (Multiwfn was not properly cited!)

10829 Jingyi Zhao, Han Zhang, Jiaxun Zhan, et al., Contrastive study on organic contaminated soils remediated using dielectric barrier discharge (DBD) plasma, Sep. Purif. Technol. (2022)

10830 Yiheng Wu, Shizun Wang, Hanxun Wang, et al., Selectivity mechanism of GRK2/5 inhibition through in silico investigation, Comput. Biol. Chem., 101, 107786 (2022) (Multiwfn was not properly cited!)

10831 Yangyi Lu, Jiali Gao, Fundamental Variable and Density Representation in Multistate DFT for Excited States, J. Chem. Theory Comput. (2022)

10832 Chunxia Pang, Huanhuan You, Lili Liang, et al., Bamboo pulp-based electret fiber aerogel with enhanced electret performance by P-phenylenediamine modification for simulated radioactive aerosol purification in confined spaces, Coll. Surf. A (2022) (Multiwfn was not properly cited!)

10833 Jiao Li, Yuefan Wang, Chenxi Wang, et al., Uncovering the optimal pyrolysis temperature of NH2-MIL-88B-derived FeOX/Fe@porous carbon composites for the ultrasensitive electrochemical detection of baicalin in natural plant samples, Carbon (2022)

10834 Valentina Ferraro, Jesús Castro, Lodovico Agostinis, Marco Bortoluzzi, Dual-emitting Mn(II) and Zn(II) halide complexes with 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide as ligand, Inorg. Chim. Acta, 545, 121285 (2023)

10835 Yanan Zhao, Huashu Li, Shixuan Xin, et al., DFT Studies on the Early-Transition-Metal-Catalyzed Polymerization of Polar Monomers with a Methylene Spacer between Vinyl and Functional Groups, Organometallics (2022)

10836 Xue Wei, Xue-Hui Guo, Jing-Fu Guo, et al., Photophysical Exploration of Zn(II) Polypyridine Photosensitizers in Two-Photon Photodynamic Therapy: Insights from Theory, Inorg. Chem. (2022)

10837 Mina Luo, Chunmei Zhu, Qingmei Chen, et al., In-situ growth of ZIF-8 nanocrystals on biochar for boron adsorption, Coll. Surf. A, 657, 130504 (2023)

10838 S.Anitha, R.Selvapriya, R.Shankar, et al., Evidence of charge donation through synergistic effect of bioconjugated silver nanoparticles with flavanols accomplishing augmented antimicrobial and antioxidant activities, J. Mol. Liq. (2022)

10839 Ling Pei, Da-Zhi Li, Qiu-Hong Xu, Analysis of the structure and chemical bonding of C5H5ScB40: a density functional study, Chem. Phys. (2022)

10840 Shingo Hashimoto, Kazukuni Tahara, Theoretical Study on the Structures, Electronic Properties, and Aromaticity of Thiophene Analogues of Anti-Kekulene, Chemistry, 4, 1546 (2022)

10841 Haozhen Dou, Mi Xu, Leixin Yang, et al., Efficient ethylene/ethane separation by zwitterionic deep eutectic solvent membranes, J. Membrane Sci., 666, 121181 (2023) (Multiwfn was not properly cited!)

10842 Qun Zhang, Muzhen Li, Xiaofei Wang, et al., Exploration on dual emission mechanism of CPzP and CPzPO with thermally activated delayed fluorescence, Mol. Phys. (2022)

10843 Rabia Farooqa, Zahra Batoola, Muhammad Khalid, et al., Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine, RSC Adv., 12, 32185 (2022)

10844 Kangkan Sarmah, Shahnaz Sultana Rohman, Siddhartha Kumar Purkayastha, et al., Ultra High Reversible Hydrogen Storage Capacity of Li4B2 Cluster: A Quantum Chemical Study, Phys. Chem. Chem. Phys. (2022)

10845 Jingzhi Du, Keming Chen, Zhenyang Yu, et al., Development of Bi-oligo (ethylene glycol)-Functionalized fluorescent probe for two-photon and noninvasive imaging in Arabidopsis thaliana, Adv. Agrochem (2022) (Multiwfn was not properly cited!)

10846 Ming Wang, Fei-Ying You, Min Gao, et al., Direct Conversion of N2 and O2 to Nitric Oxide at Room Temperature Initiated by Double Aromaticity in the Y2BO+ Cation, J. Phys. Chem. Lett., 13, 10697 (2022)

10847 Bravanjalin Subi, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Synthesis, Spectroscopic (FTIR, FT-Raman and UV-Vis), Structural Investigation, Hirshfeld, AIM, NBO, Chemical Reactivity, In-Vitro and In-Silico Analysis of N-(2-Hydroxyphenyl)-4-Toluenesulfonamide, Polycycl. Aromat. Comp. (2022)

10848 Km. Garima, Aysha Fatima, Km. Pooja, et al., Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies, Polycycl. Aromat. Comp. (2022)

10849 Yujie Yu, Jianfeng Li, Rui Huang, et al., Hydrogen bond network reconstruction of lignite for efficient moisture removal via deep-eutectic-solvent-assisted hydrothermal treatment, Fuel, 334, 126653 (2023)

10850 Xiangui Wang, Huajie Xu, Yanming Zou, et al., Mechanistic insight into separation of benzene and cyclohexane by extractive distillation using deep eutectic solvent as entrainer, J. Mol. Liq., 368, 120780 (2022)

10851 Shicheng Dong, Jun Zhu, Predicting Small Molecule Activation including Catalytic Hydrogenation of Dinitrogen Promoted by a Dual Lewis Acid, Chem. Asian J. (2022)

10852 Qiaobo Liao, Haocheng Xu, Can Ke, et al., Rational regulating pore structures of covalent organic frameworks for sulfur hexafluoride capture and separation, Sep. Purif. Technol., 306, 122595 (2023)

10853 Nawel Khelloul, Khaled Toubal, Nourdine Boukabcha, et al., 2-thioxo -3N-(2-ethoxyphenyl) -5[4′-methyl -3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal investigation, Hirshfeld surface analysis, DFT/TD-DFT computational studies and NLO evaluation, Phosphorus, Sulfur, and Silicon and the Related Elements (2022)

10854 Sumit Sahoo, Amina Sama Marzeena, Dandamudi Usharani, Harapriya Rath, N-protected pyrroles as synthons for variants of core-modified N-confused calixphyrins: Spectroscopic and theoretical characterization, J. Porphyrins Phthalocyanines (2022)

10855 Mariam Afzal, Naila Naeem, Saleem Iqbal, et al., Rational design of dithieno[2,3-D:2ʹ,3ʹ-Dʹ]-benzo[1,2-B:4,5-Bʹ] dithiophene based small molecule donor for plausible performance organic solar cell, Opt. Quant. Elect., 55, 2 (2023)

10856 David Izuchukwu Ugwu, Florence Uchenna Eze, Chigozie Julius Ezeorah, et al., Synthesis, structure, hirshfeld surface analysis, non-covalent interaction, and in silico studies of 4-hydroxy-1-[(4-nitrophenyl)sulphonyl]pyrrolidine-2-carboxyllic acid, ResearchSquare (2022)

10857 Yawei Shi, Yi Zhang, Guobin Song, et al., Efficient degradation of organic pollutants using peroxydisulfate activated by magneticcarbon nanotube, Water Sci. Technol. (2022)

10858 Cristiana Cesari, Marco Bortoluzzi, Cristina Femoni, et al., Mercurophilic interactions in heterometallic Ru-Hg carbonyl clusters, Inorg. Chim. Acta, 545, 121281 (2023)

10859 Yue-Lan Liu, Yu-Feng Ding, Shuang-Feng Yin, Meng-Qiu Cai, Photocatalytic Selective Oxidation of Toluene into Benzaldehyde on Mixed-Valence Vanadium Oxide V6O13 Catalyst with Density Functional Theory, Catal. Lett. (2022)

10860 Mu Ren, Ao Rigele, Sarangerel Davaasambuu, et al., Study on Gas Chromatography Retention Time Variation of Acetic Acid Combined with Quantum Chemical Calculation, Chromatographia (2022)

10861 Sheryl Cherian Parakkal, Riya Datta, A. Saral, et al., Solvent polarity, Structural and Electronic Properties with Different Solvents and Biological Studies of 3,3,5-triphenylfuran-2(3H)-one- Cancers of the blood cells, J. Mol. Liq. (2022)

10862 Jian Zhang, Yu-Xin Wei, Hao-Ying Niu, Wen-Kui Dong, Solvent-driven self-assembly of two novel di- and tetra-nuclear Cu(II) bis(salamo)-based complexes, J. Mol. Struct., 1274, 134554 (2023)

10863 Kui Jiang, Jie Zhang, Cheng Zhong, et al., Suppressed recombination loss in organic photovoltaics adopting a planar–mixed heterojunction architecture, Nat. Energy, 7, 1076 (2022)

10864 Yulian Tao, Hanyang Qu, Shengpeng Wang, et al., Computational assessment of herbal medicine-derived compounds as potential inhibitors of SARS-CoV-2 main protease, J. Biomol. Struct. Dyn. (2022)

10865 Edinson Medina, Christian Sandoval-Pauker, Pedro Salvador, Balazs Pinter, Mechanistic Insights into the Oxidative and Reductive Quenching Cycles of Transition Metal Photoredox Catalysts through Effective Oxidation State Analysis, Inorg. Chem. (2022) (Multiwfn was not properly cited!)

10866 Renaldo T.Moura Jr., Mateus Quintano, Carlos V.Santos-Jr., et al., Featuring a new computational protocol for the estimation of intensity and overall quantum yield in lanthanide chelates with applications to Eu(III) mercapto-triazole Schiff base ligands, Opt. Mater. X (2022)

10867 Xiangyu Peng, Jiayi Tian, Shuai Zhang, et al., Z-scheme transfer pathway assisted photoelectrocatalyst Zn2SnO4/rGO/Ag/AgBr for organic pollutants treatment, Coll. Surf. A (2022)

10868 Chunlei Chi, Zheng Liu, Xiaolong Lu, et al., Balance of sulfur doping content and conductivity of hard carbon anode for high-performance K-ion storage, Energy Storage Mater., 54, 668 (2023)

10869 Xiang-Hui Li, Xin Cheng, Wen-Lu Wang, et al., Alkali-Metal-Free Coinage Metalides: Specific Pairing and Location of Doping Atoms Bring Forth High Stability and Considerable Nonlinear Optical Response, Organometallics (2022)

10870 Chao Qin, Ying-Xin Lu, Thomas Borch, et al., Interactions between Extracellular DNA and Perfluoroalkyl Acids (PFAAs) Decrease the Bioavailability of PFAAs in Pakchoi (Brassica chinensis L.), J. Agric. Food Chem. (2022)

10871 Peng Cui, Yuan Xue, Sulfication-induced non-radiative electron-hole recombination dynamics in graphene quantum dots for tuning photocatalytic performance, Spectrochim. Acta A, 287, 122117 (2023)

10872 Yilin Wang, Meijun Ni, Jia Chen, et al., An ultra-sensitive luteolin sensor based on Co-doped nitrogen-containing carbon framework/MoS2-MWCNTs composite for natural sample detection, Electrochim. Acta (2022)

10873 Muhammad Waqas, N.M.A.Hadia, M.M.Hessien, et al., End-group Modification of terminal acceptors on benzothiadiazole-based BT2F-IC4F molecule to establish efficient organic solar cells, J. Mol. Liq. (2022)

10874 Long Li, Zheng Zou, Baoyu Xue, et al., Chalcogen bond-assisted syn-locked scaffolds: DFT analysis and biological implications of novel tubulin inhibitors, Biochem. Biophys. Res. Commun. (2022)

10875 Canpu Yang, Ting Liu, Peng Song, et al., Revealing the photoelectric performance and multistep electron transfer mechanism in D-A-π-A dyes coupled with a chlorophyll derivative for co-sensitized solar cells, J. Mol. Liq. (2022)

10876 Bin Du, Yuxiang Mai, Nanqing Chen, Yushun Zhao, Doping C60(OH) to Regulate the Crosslink Network and Energy Band Structures of Epoxy Resin and Allow for Electronic Directional Drive in C60(OH)/EP, IEEE Transactions on Dielectrics and Electrical Insulation (2022)

10877 Hongmei Yu, Baoxi Zhang, Wenhui Xing, et al., Five Cocrystal Forms of Antitumor Drug Temozolomide with p-Hydroxybenzoic Acid: Structure, Computational Analysis, Characterizations, Stability, and Transformation, Cryst. Growth Des. (2022)

10878 Shaomeng Zhang, Chunpeng Cao, Wensi Guo, et al., Prominent Spatial Structure and Synergistic Linkage Effects in Bimetallic Titanium Olefin Polymerization Catalysts, Ind. Eng. Chem. Res. (2022)

10879 Rui Chen, Qiuyue Li, Kai Xu, et al., Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole, Chem. Phys. Lett. (2022)

10880 Chao Wang, Hong Liu, Yuhao Liang, et al., Molecular-level Designed Polymer Electrolyte for High-Voltage Lithium–Metal Solid-State Batteries, Adv. Funct. Mater. (2022)

10881 Congcong Zhang, Han Bai, Junyuan Hu, et al., Computationally rational design of metal-involving halogen bonds with π-covalency: Structures and bonding analysis, J. Comput. Chem. (2022)

10882 Xiangyou Kong, Jinyang Zhao, Kai Huo, et al., Mechanistic insights into the effects of alkali metal ion on ZSM-11 zeolite synthesis and its catalytic alkylation performance, Micropor. Mesopor. Mater., 347, 112352 (2023)

10883 Yue Wang, Xin Shi, Wenbin Wu, et al., Theoretical Exploration of Peculiar Sandwich-Type Clusters Formed by the Coordination of E92– (E = Si, Ge, Sn) Zintl Clusters: Structural Properties, Active Sites, and Hydrogen Storage, Langmuir (2022)

10884 Jingjing Qian, Lin Zheng, Yijun Zhao, Mouming Zhao, Stability, Bioavailability, and Structure–Activity Relationship of Casein-Derived Peptide YPVEPF with a Sleep-Enhancing Effect, J. Agric. Food Chem. (2022) (Multiwfn was not properly cited!)

10885 Guang-Jin Shi, Ke-Ke Tan, Shu-Yang Liu, et al., A π-extended benzothiadiazole derivative for a high-efficiency TADF-sensitized fluorescent organic light-emitting diode, Chem. Commun. (2022)

10886 Sai Shi, Xue Bai, Qiushuang Ji, et al., Molecular mechanism of ion channel protein TMEM16A regulated by natural product of narirutin for lung cancer adjuvant treatment, Int. J. Biol. Macromol., 223, 1145 (2022)

10887 Jun Geng, Hongyan Lin, Xiaohui Li, et al., Improvement of the fluorescent sensing biomarker 3-nitrotyrosine for a new luminescent coordination polymer by size regulation, CrystEngComm (2022)

10888 Miao Zhao, Cai-Rong Zhang, Mei-Ling Zhang, et al., Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell, Int. J. Quantum Chem. (2022)

10889 P.C. Sumayya, V.M. Abdul Mujeeb, K.Muraleedharan, Radical scavenging capacity, UV activity, and molecular docking studies of 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone: An insight into the photoprotection, Chem. Phys. Impact (2022)

10890 Li Zhang, Jia-Chen Zhang, Ling-Fei Shi, et al., On the possibility of using the Ti@Si16 superatom as a novel drug delivery carrier for different drugs: A DFT study, J. Mol. Graph. Model. (2022)

10891 Qian Liu, Chunpeng Lan, Xiaomin Fu, Ming Xu, Investigation and design of efficient intramolecular charge transfer dyes with DBTP-based dual-electron-donor structure, Mater. Sci. Semicond. Proc., 154, 107203 (2023)

10892 Debasish Dutta, Trishnajyoti Baishya, Rosa M.Gomila, et al., Supramolecular Assemblies involving Energetically Significant Unconventional π(CN)-π and Anion-π(nitrile) Contacts in Zn(II) Coordination Compounds: Antiproliferative Evaluation and Theoretical Studies, J. Mol. Struct. (2022)

10893 Qian Yang, Conformations of, and Non-covalent Interactions in, binary fluoroalcohol∙∙∙1,4-dioxane aggregates: Rotational Spectroscopic and DFT studies, MSc dissertation of University of Alberta (2022)

10894 Bowei Wu, High Resolution Rotational Spectroscopic Studies of the Dynamics and Conformations of Dispersion and Hydrogen Bonded Molecular Complexes, PhD dissertation of University of Alberta (2022)

10895 Huijie Lu, Yu Zhao, Shuchun Qin, et al., Fluorine Substitution Tunes the Nanofiber Chirality of Supramolecular Hydrogels to Promote Cell Adhesion and Proliferation, Adv. Fiber Mater. (2022)

10896 Elif Akhüseyin Yıldız, Ebru Yabaş, Fazlı Sözmen, et al., Effects of Heavy Iodine Atoms and π-Expanded Conjugation on Charge Transfer Dynamics in Carboxylic Acid BODIPY Derivatives as Triplet Photosensitizers, ChemPhysChem (2022)

10897 Mohmmad Faizan, Ravinder Pawar, Novel Insight into the Molecular Frustration of IFLPs Based on Boron-Functionalized Pyrimidines for CO2 Sequestration, J. Phys. Chem. A (2022)

10898 Michal Navrátil, Ivana Císařová, Petr Štěpnička, Synthesis and coordination of a pair of isomeric ferrocene phosphinoamines, J. Organomet. Chem. (2022)

10899 Jiguang Li, Da Lei, Zhiwei Ma, et al., A General Twisted Intramolecular Charge Transfer Triggering Strategy by Protonation for Zero-Background Fluorescent Turn-On Sensing, J. Phys. Chem. Lett., 13, 10871 (2022)

10900 Lin Chen, Li Ge, Qinghui Liang, et al., Eutectic solvents formed by (+)-DTTA and L-menthol as novel chiral recognition and separation media for enantioselective extraction of valsartan enantiomers, J. Mol. Liq., 368, 120818 (2022)

10901 An Ning, Ling Liu, Shaobing Zhang, et al., The critical role of dimethylamine in the rapid formation of iodic acid particles in marine areas, npj Clim. Atmos. Sci., 5, 92 (2022)

10902 Chioma G. Apebende, Precious S. idante, Thomas O. Magu, et al., Density Functional Theory Study of the Influence of Activating and Deactivating Groups on Naphthalene, Results Chem. (2022)

10903 Ritu Seth, D. Amilan Jose, Santosh Kumar Yadav, et al., Quest of new molecular frameworks for photoinduced carbon monoxide-releasing molecules: a computational prospective, Theor. Chem. Acc., 141, 79 (2022)

10904 Lakhya Jyoti Mazumder, Rohan Sharma, Farnaz Yashmin, Pankaz Kumar Sharma, Beryllium bonding with noble gas atoms, J. Comput. Chem. (2022)

10905 Lei Hou, Junnan Wang, Haiqing Wang, et al., Experimental Detection and Simulation of Terahertz Spectra of Aqueous L-Arginine, Biosensors, 12, 1029 (2022)

10906 Jinrong Wen, Yong Xia, Sha Ding, Yuejun Liu, Theoretical investigation of the Zn2+ detection mechanism based on the quinoline derivative of the Schiff-base receptor, Spectrochim. Acta A, 287, 122123 (2023)

10907 Dongdong Xu, Zhiming Gong, Yue Jiang, et al., Constructing molecular bridge for high-efficiency and stable perovskite solar cells based on P3HT, Nat. Commun., 13, 7020 (2022)

10908 Nai-Xin Zhang, Congzhi Wang, Jianhui Lan, et al., Actinide-doped boron clusters: from borophenes to borospherenes, Phys. Chem. Chem. Phys. (2022)

10909 Steve Scheiner, Adjusting the Balance between Hydrogen and Chalcogen Bonds, Phys. Chem. Chem. Phys. (2022)

10910 Yunxia Han, Yanyan Jia, Xueli Wang, et al., Ultrafast Excited State Dynamics of Two Non-emissive Flavonoids that Undergo Excited State Intramolecular Proton Transfer in Solution, Chem. Phys. Lett. (2022)

10911 Arsh S. Hazrah, Mohamad H. Al-Jabiri, Wolfgang Jäger, Structure and conformations of 3-methylcatechol: A rotational spectroscopic and theoretical study, J. Mol. Spectrosc., 390, 111715 (2022)

10912 Chin-Hung Lai, Cheng-En Yang, Yang-Chang Wu, et al., Theoretical Study of Cyano-Promoted Intramolecular Aza-Diels−Alder Reaction, J. Phys. Org. Chem. (2022)

10913 Yubo Liu, Weiming Sun, Kai Feng, et al., Sebaceous gland-inspired self-lubricated de-icing coating by continuously secreting lubricants, Prog. Org. Coat., 174, 107311 (2023)

19014 Fang Nie, Changyin Feng, Naveed Ahmad, et al., A new green alternative solvent for extracting echinacoside and acteoside from Cistanche deserticola based on ternary natural deep eutectic solvent, J. Ind. Eng. Chem. (2022)

10915 Jinyue Yang, Xiunan Zhang, Miao Chen, et al., Versatile hydrogen-bonded organic framework (HOF) platform for simultaneous detection and efficient removal of heavy metal ions, J. Environ. Chem. Eng. (2022)

10916 Na Hou, Ting-Ting Liu, Xiao-Hui Fang, Remarkable static and dynamic nonlinear optical responses of Al13-TCNQ/F4-TCNQ complexes: a quantum chemical study, New J. Chem. (2022)

10917 Jiawei Ruan, Xiangzhu Ye, Ruizhuan Wang, et al., Experimental and theoretical study on efficient CO2 absorption coordinated by molecules and ions of DBN and 1,2,4-triazole formed deep eutectic solvents, Fuel, 334, 126709 (2023)

10918 David Hall, Juan Carlos Sancho-García, Anton Pershin, et al., Benchmarking DFT functionals for excited-state calculations of Donor Acceptor TADF emitters: Insights on the key parameters determining Reverse InterSystem Crossing, ChemRxiv (2022)

10919 Yingfeng Zhang, Jian Zhao, A density fitting scheme for the fast evaluation of molecular electrostatic potential, J. Comput. Chem. (2022)

10920 Yayu Yang, Xiangmin Lei, Borui Liu, et al., A ratiometric fluorescent sensor based on metalloenzyme mimics for detecting organophosphorus pesticides, Sensors Actuat. B (2022) (Multiwfn was not properly cited!)

10921 Xiaofang Li, Xiaofei Wang, Qun Zhang, et al., Theoretical Study on Thermally Activated Delayed Fluorescent Molecules based on Space Charge Transfer, Spectrochim. Acta A (2022)

10922 Xudong Zhang, Wenbo Zhao, Jun Shen, et al., Theoretical and experimental exploration for efficient separation of carbazole from anthracene oil with quaternary ammonium salts via forming deep eutectic solvents, J. Mol. Liq., 368, 120831 (2022)

10923 Shuai Cao, Fanjue Wen, Xin Ren, et al., Nonflammable dual-salt localized high-concentration electrolyte for graphite/LiNi0.8Co0.1Mn0.1O2 lithium-ion batteries: Li+ solvation structure and interphase, J. Power Sources, 555, 232392 (2023)

10924 Adsorption of sulfonamides on polyamide microplastics in an aqueous solution: behavior, structural effects, and its mechanism, Chem. Eng. J., 454, 140452 (2023)

10925 Sana Jindani, Bishwajit Ganguly, Theoretical exploration for the significance of n(S) / n(O) → σ*(C-COOMe) stereoelectronic interaction, New J. Chem. (2022)

10926 Jie Ding, Lei Wang, Yu-long Ma, et al., Synergistically boosted non-radical catalytic oxidation by encapsulating Fe3O4 nanocluster into hollow multi-porous carbon octahedra with emphasise on interfacial engineering, Sep. Purif. Technol., 306, 122706 (2023) (Multiwfn was not properly cited!)

10927 Elaheh Hosseinzadeh, Alireza Foroumadi, Loghman Firoozpour, What is the role of phytochemical compounds as capping agents for the inhibition of aggregation in the green synthesis of metal oxide nanoparticles? A DFT molecular level response, Inorg. Chem. Commun. (2022)

10928 Fan-Zhi Bu, Yue-Ming Yu, Yu-Li Shen, et al., Cocrystallization with nutrient ferulic acid towards reducing the dissolubility behaviors of antifungal drug 5-fluorocytosine: An integrated theoretical and experimental case research, J. Mol. Struct. (2022)

10929 Guangxiang Duan, Guangtao Wei, Qingyong Li, et al., Insight into catalytic activation of bisulfite for lomefloxacin degradation by simple composite of calcinated red mud, Environ. Sci. Pollut. Res. (2022) (Multiwfn was not properly cited!)

10930 Junqing Yang, Gazi Hao, Rui Guo, et al., Computational design of a notable nitrogen-rich energetic compound on the basis of Diels-Alder reaction, New J. Chem. (2022)

10931 Guangfa Wang, Yong Liu, Baiyi Zu, et al., Reversible Adhesive Hydrogel with Enhanced Sampling Efficiency Boosted by Hydrogen Bond and van der Waals Force for Visualized Detection, Chem. Eng. J. (2022)

10932 Wanxin Li, Xiangru Zhang, Jiarui Han, Formation of Larger Molecular Weight Disinfection Byproducts from Acetaminophen in Chlorine Disinfection, Environ. Sci. Technol. (2022) (Multiwfn was not properly cited!)

10933 Yi Kuang, Wei Chen, Zhouhan Chen, et al., Highly-efficient selective recognition and rapid enrichment of chrysin by magnetic surface molecularly imprinted polymer, Food Chem. (2022)

10934 Shideng Yuan, Heng Zhang, Shiling Yuan, Understanding the transformations of nanoplastic onto phospholipid bilayers: Mechanism, microscopic interaction and cytotoxicity assessment, Sci. Total Environ., 859, 160388 (2023)

10935 Jing Sun, Yang Wang, How Does Spin Play with the Cycloaddition to Paramagnetic Endohedral Metallofullerenes? The Curious Case of TiSc2N@C80, Inorg. Chem. (2022)

10936 Ebrahim Nemati‐Kande, Amir Pourasadi, Fatemeh Aghababaei, et al., Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes, Sci. Rep., 12, 19972 (2022)

10937 Bofang Shi, Hang Li, Xiaojie Fu, et al., Fe Single-Atom Catalyst for Cost-Effective yet Highly Efficient Heterogeneous Fenton Catalysis, ACS Appl. Mater. Interfaces (2022)

10938 Dong Chen, Donggang Tao, Xin Ren, et al., A Molybdenum Polysulfide In-Situ Generated from Ammonium Tetrathiomolybdate for High-Capacity and High-Power Rechargeable Magnesium Battery Cathodes, ACS Nano (2022)

10939 Shideng Yuan, Shasha Liu, Heng Zhang, Shiling Yuan, Understanding the role of host-guest interactions in enhancing oil recovery through β‑cyclodextrin and adamantane modified copolymer, J. Mol. Liq., 369, 120841 (2022)

10940 Yuying Jiang, Yutao Wang, Da Cai, et al., A novel regulable enantioselective platform based on porphyrin tubular cage assemblies with controllable handedness, Coll. Surf. A, 658, 130627 (2023)

10941 Weipeng He, Xinyi Wang, Yutai Zhang, et al., Adsorption behavior of aged polystyrene microplastics (PSMPs) for manganese in water: Critical role of hydrated functional zone surrounding the microplastic surface, J. Environ. Chem. Eng., 10, 109040 (2022) (Multiwfn was not properly cited!)

10942 Partha Pratim Churi, Nishant Biswakarma, Dikshita Dowerah, et al., Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study, Chem. Phys. Impact (2022) (Multiwfn was not properly cited!)

10943 Mouna Medimagh, Cherifa Ben Mleh, Noureddine Issaoui, et al., DFT and Molecular Docking Study of the Effect of a Green Solvent (water and DMSO) on the Structure, MEP, and FMOs of the 1-Ethylpiperazine-1,4-diium bis(hydrogenoxalate) Compound, J. Mol. Liq. (2022)

10944 Ying Huang, Xun Li, Wen-Da Li, Wen-Kui Dong, Experimental and theoretical investigation of a new non-symmetric salamo-like ligand and its tri-nuclear Zn(II) and Ni(II) complexes, Inorg. Chim. Acta (2022) (Multiwfn was not properly cited!)

10945 Wangbo Qu, Bin Yang, Taiyu Guo, et al., A dual-response mitochondria-targeted NIR fluorescent probe with large Stokes shift for monitoring viscosity and HOCl in living cells and zebrafish, Analyst (2022)

10946 Shuaijie Jiang, Qixuan Du, Yuangang Xu, et al., Effect of Hydrogen Bond Interaction on the Decomposition Temperature, Aromaticity, and Bond Order of Nonmetallic Pentazolate Salts, Cryst. Growth Des. (2022)

10947 Stephen A. Adalikwu, Hitler Louis, Anthony C. Iloanya, et al., B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs, ACS Appl. Bio Mater. (2022)

10948 Rui Chen, Qiuyue Li, Kai Xu, et al., Solvent conditions effect on the excited state intramolecular proton transfer mechanism and photophysical property of 1′-hydroxy-2′-acetonaphthone: A DFT/TD-DFT analysis, J. Photochem. Photobiol. A, 437, 114437 (2023)

10949 Ivan Shtepliuk, Rositsa Yakimova, Nature of photoexcited states in ZnO-embedded graphene quantum dots, Arxiv (2022)

10950 Amal M. Alsubaiyel, Sameer Alshehri, Rami M. Alzhrani, et al., Adsorption and electronic properties of pristine and Al-doped C60 fullerenes using N2O molecule: A theoretical study, J. Mol. Liq. (2022)

10951 Ziqi Zhao, Shaokun Liang, Chengjun Kang, et al., Reversing adsorption and separation of 1-phenylethanol and acetophenone in organic phase via β-ketoenamine-linked covalent organic frameworks, Chem. Eng. J., 454, 140531 (2023)

10952 Guangxin Tian, Ying Luo, Boxuan Lou, et al., Screening, packing systematics, Hansen solubility parameters and desolvation of resmetirom (MGL-3196) solvates, J. Mol. Liq., 369, 120857 (2023)

10953 Lujia Dinga, Ruirong Geb, Pengcheng Wang, et al., A series of N-trinitromethyl-substituted polynitro-pyrazoles: high-energy-density materials with positive oxygen balances, RSC Adv., 12, 33304 (2022)

10954 Jing Zhang, Jinqiu Chen, Bo Yang, et al., Energy level, crystal morphology and fluorescence emission tuning in cocrystals via molecular-level engineering, Chem. Eur. J. (2022) (Multiwfn was not properly cited!)

10955 Ji Liu, Wei Zhao, Shuang-wei Yang, et al., Mechanistic insight into the effects of alkali metal ions on the formation of NOx precursors during the pyrolysis of 2,5-diketopiperazine, J. Mol. Liq., 334, 126773 (2023)

10956 Denis A. Polonnikov, Mikhail V. Il'in, Yana V. Safinskaya, et al., (Pre)association as a crucial step for computational prediction and analysis of the catalytic activity of σ-hole donating organocatalysts, Org. Chem. Front. (2022)

10957 Ling Xiang, Eydhah Almatrafi, Hailan Yang, et al., Coupled carbon structure and iron species for multiple periodate-based oxidation reaction, Chem. Eng. J. (2022)

10958 Xiaoyu Li, Jun Xiao, Wanqing Wei, et al., Preparation mechanism and performance evaluation of deep eutectic solvent-lignin/ZnO composites by one-pot, Int. J. Biol. Macromol. (2022) (Multiwfn was not properly cited!)

10959 Shuping He, Ying Lv, Xiaohang Wu, et al., Mechanistic Insights into Oxidation-Induced Size Conversion of [Au6(dppp)4]2+ to [Au8(dppp)4Cl2]2+, Inorg. Chem. (2022)

10960 Liu Jiang, Kang Zheng, Electronic structures of zwitterionic and protonated forms of glycine betaine in water: Insights into solvent effects from ab initio simulations, J. Mol. Liq. (2022)

10961 Shuhui Ding, Yaxian Xu, Junbo Li, et al., Achieving long-lived room-temperature phosphorescence via charge transfer technology and dopant-matrix design strategy, Dyes Pigments (2022) (Multiwfn was not properly cited!)

10962 Km Akanksha Dubey, Marcelo F. Ciappina, Isomer effects and diffraction features in electron scattering from C20 compounds, Eur. Phys. J. D, 76, 225 (2022)

10963 Yanjin He, Yongtao Wang, Xueming Li, et al., Breaking the bottleneck of organic light conversion agents: Preparation, performance evaluation and intrinsic mechanism, Spectrochim. Acta A, 288, 122161 (2023)

10964 Jiaming Liu, Zhangwei Yao, Genping Qiu, et al., Generation of reactive oxygen species through dissolved oxygen activation on defected porous carbon for efficient degradation of antibiotics, Chem. Eng. J. (2022)

10965 Ping-An Yin, Qi Ou, Qian Peng, Zhigang Shuai, Substituent-controlled aggregate luminescence: Computational unraveling of S1/S0 surface crossing, Aggregate, e291 (2022)

10966 Chenhua Shu, Hua Cheng, Min Zhao, et al., Synthesis of deep eutectic solvents based on triethylamine and organic acids and their application in fuel oil denitrogenation: A theoretical and experimental study, J. Mol. Liq., 369, 120863 (2023) (Multiwfn was not properly cited!)

10967 Ruokun Jia, Xueli Yu, Xiaohang Yang, et al., Porous graphitic carbon nitride with high concentration of oxygen promotes photocatalytic H2 evolution, RSC Adv., 12, 33688 (2022) (Multiwfn was not properly cited!)

10968 Azadeh Aghahosseini, Ladan Edjlali, Saeed Jamehbozorgi, et al., Theoretical investigations of functionalization of graphene and ZnO monolayers with mercaptopurine at aqueous media: A dispersion-corrected DFT calculations and molecular dynamic simulations, J. Mol. Liq., 369, 120865 (2023) (Multiwfn was not properly cited!)

10969 Baolei Tang, Shiyue Tang, Cheng Qu, et al., Side-Chain Engineering of Organic Crystals for Lasing Media with Tunable Flexibility, CCS Chem (2022)

10970 Hao Xiao, Hui Jin, Tianyang Wu, et al., HCl removal and recovery using choline chloride-glycerol deep eutectic solvent in rotor–stator reactor: Molecular mechanism, experimental and modeling studies, Fuel, 334, 126818 (2023)

10971 Na Hou, Xiao-Hui Fang, Ting-Ting Liu, Structural, electronic, and nonlinear optical properties of small silver clusters doped graphyne and pyrazine-modified graphyne: A computational and comparative study, Int. J. Quantum Chem. (2022)

10972 Jinfeng Zhao, Bing Jin, Zhe Tang, Unraveling photo-induced proton transfer mechanism and proposing solvent regulation manner for the two intramolecular proton-transfer-site BH-BA fluorophore, Spectrochim. Acta A, 288, 122141 (2023)

10973 Zhifang Tu, Fei Han, Chao Liu, et al., 2-Amino-2-methyl-1-propanol regulated triethylenetetramine-based nonaqueous absorbents for solid-liquid phase-change CO2 capture: Formation of crystalline powder products and mechanism analysis, Sep. Purif. Technol. (2022)

10974 Meera Cheviri, Senthilkumar Lakshmipathi, Reaction Mechanism of Methyl Trifluoroacetate (CH 3 TFA) with Lithium Polysulfides (Li 2 S 6 ) in Gas and Solvent Phase, ResearchSquare (2022)

10975 Weiye Qiao, Weigang Wei, Weitao Huo, et al., Physical image of amino acid interaction on graphene surface: Scientific fundamental for biological identification and detection from first-principles, Diamond Relat. Mater. (2022)

10976 Muhammad Khalid, Mashal Khan, Khalid Mahmood, et al., Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction, Sci. Rep., 12, 20220 (2022)

10977 Braden M. Weight, Ming Zheng, Sergei Tretiak, Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes, ChemRxiv (2022)

10978 Bin Wei, Yihan Wu, Fang Liu, et al., One-pot simultaneous extraction and enzymatic hydrolysis to prepare glycyrrhetinic acid via ionic liquid-based two-phase systems, Sep. Purif. Technol., 307, 122763 (2023)

10979 Amanjot, Raj Kumar, Amritpal Singh, et al., Efficiency of C = Se as hydrogen bond acceptor in controlling regioselective amination of 5,7-dinitroquinazoline-4-selenone: Quantum mechanical, AIM and docking analysis by density functional method, Comput. Theor. Chem., 1219, 113962 (2023)

10980 Yanli Zhang, Zihao Su, Ke Xue, et al., Efficient Separation of Methyl tert-Butyl Ether Using Ionic Liquids from Computational Thermodynamics to Process Intensification, Ind. Eng. Chem. Res. (2022)

10981 Junzhen Ren, Shaoqing Zhang, Pengqing Bi, et al., An over 16% efficiency organic solar cell enabled by a low-cost pyrazine-based polymer donor, J. Mater. Chem. A (2022)

10982 Huynh Nhu Tran, Nguyen Binh Nguyen, Nguyễn Hoàng Ly, et al., Core-shell Au@ZIF-67-based pollutant monitoring of thiram and carbendazim pesticides, Environ. Pollut. (2022) (Multiwfn was not properly cited!)

10983 Natalia Labadie, Silvina C. Pellegrinet, Diels–Alder Reactivity of Allenylboronic Acid Pinacol Ester and Related Dienophiles: Mechanistic Studies and Distortion/Interaction-Activation Strain Model Analysis, J. Org. Chem. (2022)

10984 Feixia Chen, Yuxin Jin, Ji Luo, et al., Poly-L-aspartic acid based nonconventional luminescent biomacromolecules with efficient emission in dilute solutions for Al3+ detection, Int. J. Biol. Macromol. (2022)

10985 Jiashu Yao, Jianfeng Ran, C. Srinivasakannan, et al., Chloride recovery and simultaneous CO2 mineralization from rare earths high salinity wastewater by the Reaction-extraction-crystallization process, Chem. Eng. J. (2022)

10986 Flor María Escandón-Mancilla, Alberto Cedillo-Cruz, Raúl Eduardo Gordillo-Cruz, et al., N-(p-Toluenesulfonyl)-1-(4′-acetylphenoxy)acrylimidate: Synthesis, Crystal Structure and Theoretical Studies, Molbank, M1509 (2022)

10987 Pei Huang, Jiufu Lu, Lingxia Jin, et al., A DFT/TDDFT Investigation on Fluorescence and Electronic Properties of Chromone Derivatives, J. Fluores. (2022)

10988 Desheng Li, Qi Zhang, Gaolu Zhao, et al., An exploration of excited-state properties of three hydroxyanthraquinone compounds from the Marine Crinoid Pterometra venusta, Chem. Phys. Lett. (2022)

10989 Shuang-jun Chang, Fu-de Ren, Hao Wu, Jiu-ning Wang, Theoretical insight into the acidity and cooperativity effect of the LLM-105∙(HNO3)2 system, J. Mol. Model., 28, 401 (2022) (Multiwfn was not properly cited!)

10990 Zhaoyang Yin, Zhenxin Yi, Yongxing Tang, et al., Synthesis, Characterization and Properties of Halogen-substituted 1,1-Diamino-2-nitro-2-(1-amino-1H-tetrazol-5-yl) Ethene Derivatives as Energetic Materials, FirePhysChem (2022)

10991 Mateus R. Barbosa, Igor S. Duarte Costa, Thiago O. Lopes, et al., Theoretical Model of Polarization Effects on Third-Order NLO Properties of the Stilbazolium Derivative Crystal, J. Phys. Chem. A (2022)

10992 David Gómez de Segura, Elena Lalinde, M. Teresa Moreno, Polymorphism and Mechanochromism in 2-Phenylbenzothiazole Cyclometalated PtII Complexes with Chelating N∧O Ligands, Inorg. Chem. (2022)

10993 T. Sangeetha, R. Sahana, P. Mounica, et al., Atoms in molecules theory, electrostatic potential surface and frontier molecular orbital analyses on water multimers and pyridine – water hydrogen bonded complexes, Comput. Theor. Chem. (2022)

10994 Qingyang Zhou, Mathias K. Thøgersen, Nomaan M. Rezayee, et al., Ambimodal Bispericyclic [6 + 4]/[4 + 6] Transition State Competes with Diradical Pathways in the Cycloheptatriene Dimerization: Dynamics and Experimental Characterization of Thermal Dimers, J. Am. Chem. Soc. (2022)

10995 Weidong Qiu, Denghui Liu, Mengke Li, et al., Confining donor conformation distributions for efficient thermally activated delayed fluorescence with fast spin-flipping, ResearchSquare (2022)

10996 Xiuning Liang, Zhengyi Zhang, Hua Fang, Uncovering the effect of atom substitution on ESIPT direction and luminescent property of the asymmetric two proton acceptor compound: A TD-DFT study, J. Mol. Struct. (2022)

10997 Lei Yang, Zhen-Qi Zhang, Wei Yang, et al., Iodine-Mediated Furoxan Formation Facilitates the Synthesis of High-Density Tricyclic Fused Energetic Materials, Cryst. Growth Des. (2022)

10998 Zhaoguo Zhu, Gaoxiang Liu, Sandra M. Ciborowski, et al., Water activation and splitting by single anionic iridium atoms, J. Chem. Phys. (2022)

10999 Synthesis, structural, spectral, computational, docking and biological activities of Schiff base (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide from 5-bromosalicylaldehyde and sulfadiazine, J. Ind. Chem. Soc. (2022)

11000 Equilibrium solubility, non-covalent interactions and solvation thermodynamics of thiamphenicol in aqueous cosolvents of n-propanol/acetone/acetonitrile, J. Chem. Thermodyn. (2022)

11001 Murugesan Panneerselvam, Madhu Deepan Kumar, Prasannan Nisanth, et al., Quantum mechanical study on complexation phenomenon of pillar[5]arene towards neutral dicyanobutane, Supramol. Chem. (2022)

11002 Bin Qiu, Lizhuan Xie, Kaiyuan Liang, et al., Improved interfacial compatibility between flame-retardant electrolytes and graphite electrodes by tuning the solvation structure of Li+, Appl. Surf. Sci. (2022) (Multiwfn was not properly cited!)

11003 Diego Cortés-Arriagada, Sebastián Miranda-Rojas, María Belén Camarada, et al., The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products, Sci. Total Environ. (2022)

11004 Zhihao Niu, Sean A. C. McDowell, Qingzhong Li, Triel Bonds with Au Atoms as Electron Donors, ChemPhysChem (2022)

11005 Rongjie Li, Chenxi Wang, Yilin Wang, et al., A novel photoelectrochemical sensor based on flower-like SnS2, sea urchin-like AgBiS2 and graphene oxide nanocomposite film for efficient and sensitive detection of acetaminophen in lake water samples, Anal. Chim. Acta (2022)

11006 Tiantian Dong, Pengyun Yu, juan zhao, Jianping Wang, Probing Local Structure and Dynamics of Nucleotides Using Vibrationally Enhanced Alkynyl Stretch, Phys. Chem. Chem. Phys. (2022)

11007 Yuru Hu, Kai Wang, Yongtao Wang, Lei Ma, Perylene imide derivatives: Structural modification of imide position, aggregation caused quenching mechanism, light-conversion quality and photostability, Dyes Pigments, 210, 110948 (2023)

11008 Hooriye Yahyaei, Masoome Sheikhi, Fatemeh Azarakhshi, et al., Predicting adsorption behavior of Triacanthine anticancer drug with pure B12N12 nano-cage: A theoretical study, J. Ind. Chem. Soc. (2022)

11009 Biao Xie, Huai-Qian Wang, Hui-Fang Li, Jin-Kun Zeng, Structural and electronic properties of Ln2Si6q: (Sm, Eu, Yb; q = 0, −1) clusters, 566, 111782 (2023)

11010 Zichen Zhang, Donglin Yang, Jiaqiang Wang, et al., How to active ethanolamine for selective hydrogenation by imidazolium-based cation and conjugated π bond, Mol. Catal., 535, 112809 (2023)

11011 Ganmao Su, Jinhui Xiong, Qiushi Li, et al., Gaseous formaldehyde adsorption by eco-friendly, porous bamboo carbon microfibers obtained by steam explosion, carbonization, and plasma activation, Chem. Eng. J. (2022)

11012 Haleema Sadia, Saif Ullah, Faizan Ullah, Tabish Jadoon, DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole, Comput. Theor. Chem., 1219, 113966 (2023)

11013 C. Dabora Vincy, Jesby George, J. D. Deephlin Tarika, et al., Bioactive Small Molecule, Piperazinium Bis(4-Hydroxybenzenesulphonate) upon Spectral Investigation, Hirshfeld Surface Analysis, Molecular Docking and ADMET Prediction: A Complement DFT Calculations, Polycycl. Aromat. Comp. (2022)

11014 Hongming Jiang, Yanfei Hu, Hang Yang, et al., Systematic investigation of structure and electronic properties of Cs doped anionic Bn clusters, Comput. Mater. Sci., 218, 111931 (2023)

11015 Naven Masimukku, Malek Mahmoudi, Dmytro Volyniuk, et al., Molecular glasses based on 1,8-naphthalimide and triphenylamine moieties as bipolar red fluorescent OLED emitters with conventional versus TADF hosting, Spectrochim. Acta A (2022)

11016 R. Jayachitra, G. Thilagavathi, A. Kanagavalli, et al., Synthesis, Computational, Electronic spectra, and molecular docking studies of 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide, J. Ind. Chem. Soc., 100, 100836 (2023) (Multiwfn was not properly cited!)

11017 Mbang I. Ofem, Hitler Louis, John A. Agwupuye, et al., Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1, 3-dione, BMC Chem., 16, 109 (2022)

11018 Hitler Louis, Mary Patrick, Ismail O. Amodu, et al., Sensor behavior of transition-metals (X = Ag, Au, Pd, and Pt) doped Zn11-X-O12 nanostructured materials for the detection of serotonin, Mater. Today Commun. (2022)

11019 A. Kanagavalli, G. Thilagavathi, R. Jayachitra, et al., Synthesis, Electronic Structure, UV–Vis, Wave Function, and Molecular Docking Studies of Schiff Base (Z)-N-(Thiazol-2-yl)-4-((Thiophene-2-ylmethylene)Amino)Benzenesulfonamide, Polycycl. Aromat. Comp. (2022)

11020 Dhrubajyoti Majumdar, Sourav Roy, A. Frontera, et al., Crystal Engineering of Pb(II)-Salen Coordination Polymer Enforced for The Selective Fluorescence NACs Sensing Activity in a Dispersed Aqueous Medium: A Combined Experimental and Theoretical DFT Monologue, J. Mol. Struct. (2022)

11021 Guoqing Wang, Qixuan Du, Xiao Xu, et al., Sensitivity and Weak Interaction of Energetic Ionic Salts: An Example Case of C4N18H2, Cryst. Growth Des. (2022)

11022 Leilei Tang, Shunping Shi, Yong Song, et al., Hydrogen evolution reaction between small-sized Zrn (n=2-5) clusters and water based on density functional theory, Chin. Phys. B (2022)

11023 Mei Xue, Yunlu Li, Chunlin He, Si-Ping Pang, Design and theoretical studies of FOX-7-like novel energetic compounds, New J. Chem. (2022) (Multiwfn was not properly cited!)

11024 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Karwan W. Qadir, A. Suvitha, Theoretical investigation of intermolecular interactions between CNT, SiCNT and SiCGeNT nanomaterials with vinyl chloride molecule: A DFT, NBO, NCI, and QTAIM study, Dyes Relat. Mater., 131, 109602 (2023)

11025 Fei Ying, Linhao Wang, Chongyang Zhao, Jing Xie, Elucidating the Mechanism of Simultaneous Activation of CH4 and CO2 Mediated by Single Group 10 Metal Anions in Gas Phase, ChemPhysChem (2022)

11026 Pawanjeet Kaur, Indresh Verma, Shashikant, et al., Dimeric ZnII complex of carboxylate-appended (2-pyridyl)alkylamine ligand and Exploration of experimental, theoretical, molecular docking and electronic excitation studies of ligand, J. Mol. Struct. (2022) (Multiwfn was not properly cited!)

11027 Jian Su, Deng Zhao, Haoyuan Feng, et al., Using molecular dynamics simulations to study the non-thermal effects of microwave radiation on the mechanism of char gasification, Renewable Energy (2022)

11028 Ziyi Liu, Qiang Zhou, Lihan Zhu, Dongqi Wang, Structure–aromaticity–reactivity relationship of one- and two-dimensional polyaromatic hydrocarbons and polyborazines, Int. J. Quantum Chem. (2022)

11029 Kobe De Knijf, Johan van der Tol, Piero Ferrari, et al., Influence of oxidation on the magnetism of small Co oxide clusters probed by Stern-Gerlach deflection, Phys. Chem. Chem. Phys. (2022)

11030 Jie Liu, Chengrang Leng, Quanan Chen, et al., A Novel AIE Fluorescent Probe for Cu2+ Recognition Based on Salicylaldehyde-azine System, ChemistrySelect (2022) (Multiwfn was not properly cited!)

11031 Sudip Bhunia, Rosa M. Gomila, Antonio Frontera, Shouvik Chattopadhyay, An insight to the role of perchlorate counter ions and different non-covalent interactions in the solid state structures of mono-anionic malonic acid bridged trinuclear mixed valence cationic complexes of cobalt with tetradentate N2O2 donor ligands, Inorg. Chim. Acta (2022)

11032 BOUCHAMENI Chahra, ZEGHOUAN Ouahida, Mahesha, Design and Structural Analysis of Centrosymmetric and Non-centrosymmetric Zn(II) complexes by the host-guest complexation method, J. Mol. Struct. (2022)

11033 Muhammad Aetizaz, Sehrish Sarfaraz, Khurshid Ayub, Interaction of imidazolium based ionic liquid electrolytes with carbon nitride electrodes in supercapacitors; a step forward for understanding electrode–electrolyte interaction, J. Mol. Liq., 369, 120955 (2023)

11034 Ultra-high NH3 absorption by triazole cation-functionalized ionic liquids through multiple hydrogen bonding, Sep. Purif. Technol. (2022)

11035 Anil Kumar, Biswajit Mohanty, Parthapratim Munshi, Probing Diversity in Binding Affinities of Polymorphs of an Anticancer Agent against Human γ-Enolase: A Quantum Crystallographic Perspective, Cryst. Growth Des. (2022)

11036 Pavel Shelyganov, Mehdi Elsayed-Mousa, Michael Seidl, Manfred Scheer, Diantimony Complexes [(CpR)2Mo2(CO)4(μ,η2-Sb2)] (CpR = C5H5, C5H4tBu) as Unexpected Ligands Stabilizing Silver(I)n (n = 1-4) Monomers, Dimers and Chains, Angew. Chem. (2022)

11037 Fredrick C. Asogwa, Ugwu D. Izuchukwu, Hitler Louis, et al., Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives, Polycycl. Aromat. Comp. (2022)

11038 W. Abisha, D. Arul Dhas, S. Balachandran, I. Hubert Joe, Synthesis, Structural, and Quantum Chemical Spectroscopic, Hydrogen Bonding, and Molecular Docking Investigation of Antifungal Compound Pyrazole-Pyrazolium Picrate, Polycycl. Aromat. Comp. (2022) (Multiwfn was not properly cited!)

11039 Zhi-Hao Ma, Sheng Li, Chun Guo, et al., Application of dual-solvent extraction for separating a low-temperature coal tar: A detailed experimental and quantum chemical study, Fuel, 334, 126654 (2023)

11040 Ming-jun HAN, Jian-yong HE, Wei SUN, et al., Coordination configurations of cupric tartrate in electronic industry wastewater, Transactions of Nonferrous Metals Society of China, 32, 3753 (2022)

11041 Muhammad Imran Khan, N.M. Hadia, Ahmed M. Shawky, et al., Quantum mechanical modeling of fused rings-based small-donor molecules with enhanced optoelectronic attributes for high performance organic photovoltaic cells, J. Phys. Chem. Solids (2022)

11042 Yirui Lu, Lei Yan, Xiangtai Xi, et al., Selective Raman Enhancement with Electronic Sensitivity in Tip-Enhanced Raman Spectroscopy, J. Phys. Chem. A (2022)

11043 Zeqian Du, Yongzhen Li, Yihan Liu, Ting Shi, Molecular Insights into Bifunctional Ambruticin DH3 for Substrate Specificity and Catalytic Mechanism, Chem. Eur. J. (2022)

11044 Igor D. Borges, Eduardo C. M. Faria, Jean F. M. Custódio, et al., Insights into chalcone analogues with potential as antioxidant additives in diesel–biodiesel blends, RSC Adv., 12, 34746 (2022)

11045 Dashi Lei, Lu Zhang, Huikun Yan, et al., Simultaneous removal of Arsenic(III) and Chromium(VI) over ZnFe2O4 {100}/{111} Z-scheme photocatalyst: Facet-dependent active site and overlooked As(III)/Cr(VI) complex, J. Clean. Prod., 383, 135493 (2023)

11046 Xin Shi, Jin Wang, Fan Yang, et al., Metallic Zinc Anode Working at 50 and 50 mAh cm−2 with High Depth of Discharge via Electrical Double Layer Reconstruction, Adv. Funct. Mater. (2022) (Multiwfn was not properly cited!)

11047 Qiwen Zhan, Qixuan Lin, Yao Liu, et al., Insights into Lewis/Brønsted acidity of metal chlorides and solvent effect of alcohols for synthesis of γ-valerolactone by combining molecular dynamics simulations and experiments, Fuel (2022)

11048 Fanjue Wen, Shuai Cao, Xin Ren, et al., Nonflammable Dual-Salt Electrolytes for Graphite/LiNi0.8Co0.1Mn0.1O2 Lithium-Ion Batteries: Li+ Solvation Structure and Electrode/Eelectrolyte Interphase, ACS Appl. Energy Mater. (2022)

11049 Dashi Lei, Chunli Gou, Chunli Wang, et al., Visible Light Accelerates Cr(III) Release and Oxidation in Cr–Fe Chromite Residues: An Overlooked Risk of Cr(VI) Reoccurrence, Environ. Sci. Technol. (2022)

11050 Guy Maurel Dzifack Kenfack, Fridolin Tchangnwa Nya, Marius Ousmanou Bouba, et al., Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics, J. Mol. Model., 29, 1 (2023)

11051 Ta Cong Khiem, Duong Dinh Tuan, Eilhann Kwon, et al., Hollow and oval-configured ultrafine Co3O4as a highly-efficient activator of monopersulfate for catalytic elimination of Azorubin S, Sus. Environ. Res., 32, 48 (2022)

11052 Nourhan El Malahany, Muhammed Abdel Tawab, Hanan Elwy, et al., Design and Application of Molecularly Imprinted Electrochemical Sensor for the New Generation Antidiabetic Drug Saxagliptin, Electroanal. (2022)

11053 Hironobu Nakazawa, Yuta Uetake, Yumi Yakiyama, Hidehiro Sakurai, Pentagon-fused sumanenes on the aromatic peripheries en route to the bottom-up synthesis of fullerenes, Synlett (2022)

11054 Zi-Mian Fang, Li-Long Zhang, Jin-Jing Wang, et al., In vivo monitoring an important plant immune signaling molecule salicylic acid by rhodamine-engineered probes and their density functional theory (DFT) calculations, Arab. J. Chem., 16, 104476 (2023)

11055 K.R.Justin Thomas, Abhishek Maurya, Mangey Ram Nagar, Jwo-Huei Jou, Tuning hybridized local and charge transfer emission in pyrene derivatives by incorporating phenanthroimidazole to realize high exciton harvest in blue organic light-emitting diodes, Dyes Pigments (2022) (Multiwfn was not properly cited!)

11056 Lipeng Su, Jiankun Zhuo, Hao Liu, et al., Fragmentation modeling of gas-phase ionic liquid clusters in high-voltage electric field, Fuel, 335, 126919 (2023)

11057 Surajit Metya, Aloke Das, S–H···O Hydrogen Bond Can Win over O–H···S Hydrogen Bond: Gas-Phase Spectroscopy of 2-Fluorothiophenol···H2O Complex, J. Phys. Chem. A (2022)

11058 A. S. Novikov, I. F. Sakhapov, A. S. Zaguzin, et al., HALOGEN BOND IN POROUS MATERIALS: RATIONAL SELECTION OF BUILDING BLOCKS, J. Struct. Chem., 63, 1880 (2022)

11059 Qingqing Zhang, Yonggang Yang, Yufang Liu, Recognition mechanism of imidazo[1,5-α]pyridine-based fluorescence probe towards thiophenols with multi-mechanisms of PET and ESIPT, J. Photochem. Photobiol. A, 437, 114477 (2023)

11060 Ya-Ting La, Yuan-Ji Yan, Lu-Lu Gan, et al., Novel phenoxo-bridged di- and tri-nuclear Cu(II) salamo-like complexes driven by various counter-anions, Inorg. Chim. Acta, 546, 121336 (2023)

11061 Pai Liu, Yu-ling Liu, He Huang, et al., Theoretical investigation on FRET strategy of ratio metric fluorescent probe sensing hydrogen sulfide, Spectrochim. Acta A, 289, 122223 (2023)

11062 Jiajie Liang, Shaojie Wang, Zhen Luo, et al., Correlating the Interfacial Polar-Phase Structure to the Local Chemistry in Ferroelectric Polymer Nanocomposites by Combined Scanning Probe Microscopy, Nano-Micro Lett., 15, 5 (2023) (Multiwfn was not properly cited!)

11063 Hitler Louis, Terkumbur E. Gber, Destiny E. Charlie, et al., Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters, J. Iran. Chem. Soc. (2022)

11064 Huanling Liu, Kai Zhang, Haipei Zou, et al., Controllable construction of red thermally activated delayed fluorescence molecules based on spiro-acridine donor, Phys. Chem. Chem. Phys. (2022)

11065 Amanda-Lee E. Manicum, Hitler Louis, Gideon E. Mathias, Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re(I) tricarbonyl complexes, Inorg. Chim. Acta, 546, 121335 (2023)

11066 Trishnajyoti Baishya, Rosa M. Gomila, Antonio Frontera, et al., Enclathration of Mn(II)(H2O)6 guests and unusual Cu⋯O bonding contacts in supramolecular assemblies of Mn(II) Co-crystal hydrate and Cu(II) Pyridinedicarboxylate: Antiproliferative evaluation and theoretical studies, Polyhedron, 230, 116243 (2023)

11067 Pengzhi Bei, Antony Rajendran, Jie Feng, Wen-Ying Li, Anthracene separation from analogous polycyclic aromatic hydrocarbons using the naphthalene-based solvents, Fuel, 335, 127029 (2023)

11068 Caiyu Zhang, Wei Li, Baoming Ning, Enantiomeric Resolution of Pidotimod and Its Isomers in Pidotimod Oral Solutions Using Chiral RP-HPLC with Quadrupole Dalton Analyzer Detection, Chromatographia (2022)

11069 Guide Lin, Min Liang, Liying Liu, et al., P–P Orbital Interaction Enables Single-Crystalline Semimetallic β-MoTe2 Nanosheets as Efficient Electrocatalysts for Lithium–Sulfur Batteries, ACS Appl. Mater. Interfaces (2022)

11070 Qianqian Deng, Jiaying Su, Jun Zhu, Probing the Mechanism of Adaptive Aromaticity in Metallapyridiniums, Inorg. Chem. Front. (2023)

11071 Alvina Rasool, Saba Zahid, Abraham Elmushyakhi, et al., Theoretical study of [36]adamanzane (36Adz) based alkalides with remarkable non-linear optical properties, Phys. Scripta (2023)

11072 Shuaifeng Wang, Peng Sun, Na Li, et al., The catalytic performance enhanced via π-electron cloud interaction of polymerized cobalt phthalocyanine/3D-graphene as bifunctional oxygen catalysts for Zn-air battery, J. Power Sources, 556, 232471 (2023)

11073 Li Jiaxiu, Guo Jiangshui, Cheng Lin, et al., Study on Geometric Structures and Electronic and Thermodynamic Properties of CoSi16- and Co2Si322- Clusters, 激光与光电子学进展, 60, 0102001 (2023)

11074 Yuchen Liu, Ziyi Liu, Dongqi Wang, An-Hui Lu, Suppressing Deep Oxidation by Detached Nano-sized Boron Oxide in Oxidative Dehydrogenation of Propane Revealed by the Density Functional Theory Study, J. Phys. Chem. C (2022)

11075 Lijuan Yan, Jun Liu, Jianmei Shao, et al., Theoretical prediction of superatomic orbitals in spherical trihedral metallo-borospherenes Be3B12+1/+2, Results Phys., 44, 106162 (2023)

11076 Himangshu Mondal, Shanti Gopal Patra, Pratim Kumar Chattaraj, Unveiling novel reactivity of P/Al frustrated Lewis pair: ring size-dependent activation of cyclic ethers/thioethers and CO2 insertion therein, J. Chem. Sci., 134, 119 (2022)

11077 Jingjing Li, Jinzhao Wang, Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes exploits a PTSA-assisted NH-Pd mechanism: a DFT mechanistic study, Phys. Chem. Chem. Phys. (2022)

11078 Qi Liang Lu, Xiao Dong Liu, Qi Quan Luo, Chen Ri Wang, Quasi-planar Co atom-doped boron cluster: CoB192−, J. Mol. Model., 29, 7 (2023)

11079 Heyao Yuan, Peng Zhang, Hongbin Zhan, et al., Theoretical investigation of turn off–on mechanism of a new fluorescence probe L, Chem. Phys. Lett. (2022)

11080 Wenjin Liu, Huan Tang, Beichen Yang, et al., Molecular level insight into the different interaction intensity between microplastics and aromatic hydrocarbon in pure water and seawater, Sci. Total Environ., 862, 160786 (2023)

11081 Li Li, Li-Min Lu, Shi-Quan Wu, et al., Study on spectral properties of butyl hydroxytoluene: experiment and theoretical calculation, Inorg. Chem. Commun. (2022)

11082 Natalia S. Soldatova, Vitalii V. Suslonov, Daniil M. Ivanov, et al., Controlled Halogen-Bond-Involving Assembly of Double-σ-Hole-Donating Diaryliodonium Cations and Ditopic Arene Sulfonates, Cryst. Growth Des. (2022)

11083 Haiqian Zhao, Ziyu Tang, Mingqi He, et al., Effect of oxygen functional groups on competitive adsorption of benzene and water on carbon materials: Density functional theory study, Sci. Total Environ. (2022)

11084 Li Xinying, Energy property and covalency of H2S···X (X = N2, CO, CS and SiO) hydrogen bond, Phys. Scripta (2022)

11085 G. Thilagavathi, R. Jayachitra, A. Kanagavalli, Synthesis, computational, and molecular docking studies, photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide, J. Ind. Chem. Soc. (2022) (Multiwfn was not properly cited!)

11086 Theoretical study of the thermally activated delayed fluorescence (TADF) combined with aggregation-induced emission (AIE) molecular solid-state effect on the luminescence mechanism, Chem. Phys. Lett., 811, 140257 (2023)

11087 Fan-Zhi Bu, Yueming Yu, Yu Yu, et al., Self-assembly of antifungal agent 5-fluorocytosine and nutrient trans-p-coumaric acid furnishes a cocrystallization clue with the potential to reduce toxicity and side effects for the drug: a case research of combining theory with experiment, New J. Chem. (2022)

11088 Xiyuan Sun, Pengfei Yin, Yi Zhang, et al., Efficient hydrogen storage capacity of La3B18: A DFT study, Int. J. Hyd. Energy (2022)

11089 A. JUMABAEV, U. HOLIKULOV, H. HUSHVAKTOV, et al., Interaction of Valine with Water Molecules Raman and DFT Study, Ukr. J. Phys., 67, 602 (2022)

11090 Qing-Hua Lu, Jun Lu, Xiao-Jun Li, Structural evolution and electronic properties of neutral and anionic TiASil (A = Sc, Ti; l ≤ 12): relatively stable TiASi4 as a structural unit, Phys. Chem. Chem. Phys. (2023)

11091 Md Al Mamunur Rashid, Byounghwak Lee, Kwang Ho Kim, Keunhong Jeong, Theoretical prediction on the hydrolysis rate of the new types of nerve agents: A density functional study, Toxicol. Rep., 10, 27 (2023)

11092 Rajneesh Kumar, Santosh Kumar Yadav, Ritu Seth, Ajeet Singh, Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study, J. Mol. Model., 29, 5 (2023)

11093 Mehrangiz Torkzadeh, Majid Moosavi, DFT and COSMO-RS studies on dicationic ionic liquids (DILs) as potential candidates for CO2 capture: the effects of alkyl side chain length and symmetry in cations, RSC Adv., 12, 35418 (2022)

11094 Xixi Zhang, Xiaoke Wang, Guangmeng Qu, et al., Reversible Solid-Liquid Conversion Enabled by Self-Capture Effect for Stable Non-flow Zinc-Bromine Batteries, Green Energy Environ. (2022) (Multiwfn was not properly cited!)

11095 Shaaban A. Elroby, Khalid H. Aloufi, Saadullah G Aziz, Osman I Osman, Substituent and Solvent Effects on Excited-State Intramolecular Proton Transfer Reactions of Orotic and Isoorotic Azo Dyes, ResearchSquare (2022)

11096 Mizhen Sun, Tengyue Li, Mingliang Xie, et al., Highly efficient deep-blue electrofluorescence with optimized excited state composition and "hot-exciton" channel, Dyes Pigments, 210, 111002 (2023)

11097 Shuang Yue, Chunbo Wang, Edward J. Anthony, Intrinsic kinetics mechanisms for the catalytic reduction of NO by Na-loaded char, Proc. Combust. Inst. (2022)

11098 Liqin Hao, Shuping Jia, Xueling Qiao, et al., Pore Geometry and Surface Engineering of Covalent Organic Frameworks for Anhydrous Proton Conduction, Angew. Chem. (2022) (Multiwfn was not properly cited!)

11099 Hongxin Qiu, Xiaohao Sun, Bozeng Wu, et al., Evaluation of the difference in adsorption of sodium alginate as an efficient and non-toxic arsenopyrite inhibitor on the surface of arsenopyrite and chalcopyrite, Appl. Surf. Sci. (2022)

11100 K.J. Rajimon, N. Elangovan, Ali Amir Khairbek, Renjith Thomas, Schiff bases from chlorine substituted anilines and salicylaldehyde: Synthesis, characterization, fluorescence, thermal features, biological studies and electronic structure investigations, J. Mol. Liq. (2022)

11101 Kexin Yin, Yuanyuan Shen, Yuyang Jiao, et al., Mechanism analysis of liquid-liquid extraction separation for dimethyl carbonate and methanol by choline-based DESs as extractants, Fluid Phase Equil., 566, 113701 (2023) (Multiwfn was not properly cited!)

11102 R. Jayachitra, M. Padmavathy, A. Kanagavalli, et al., Synthesis, computational, experimental antimicrobial activities and theoretical molecular docking studies of (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzenesulfonamide, J. Ind. Chem. Soc. (2022)

11103 Wei Li, Wei-Liang Jin, Hong-Xin Jiang, et al., Facile fabrication of hierarchically porous melamine foam@COF composite for sample treatment of non-targeted food safety analysis and oil/water separation, Chem. Eng. J., 455, 140900 (2023)

11104 C.S. Dileep, K.M. Chandini, M.A. Sridhar, K. Ajay Kumar, Structure property relationship of two pyrazole derivatives: Insights from crystal structure and computational studies, J. Mol. Struct. (2022)

11105 Deepak Patkar, Milind M. Deshmukh, Deepak Chopra, Characterization of non-covalent contacts in mono- and di-halo substituted acetaldehydes: Probing the substitution effects of electron donating and withdrawing groups, Phys. Chem. Chem. Phys. (2022)

11106 M. Amin Mir, DFT, Hirshfeld Surface, Molecular Docking and Drug Likeness Studies of Medicinally Important Coumarin Molecule, Arab. J. Sci. Eng. (2022)

11107 Tabe N. Ntui, Emmanuella E. Oyo-Ita, John A. Agwupuye, et al., Synthesis, Spectroscopic, DFT Study, and Molecular Modeling of Thiophene-Carbonitrile Against Enoyl-ACP Reductase Receptor, Chem. Africa (2022)

11108 Zohra Douaa BENYAHLOU, Fayssal TRIKI BAARA, Salem YAHIAOUI, et al., Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-RDG, theoretical calculations and molecular docking of (Z)4,4′-bis[-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane, J. Mol. Struct. (2022)

11109 Pengfei Sang, Yubing Si, Shuai Tang, Wei Guo, Yongzhu Fu, Thiolate-Based Electrolytes with Anion-Dominated Solvation for Highly Stable Lithium Metal Batteries, J. Phys. Chem. C (2022) (Multiwfn was not properly cited!)

11110 Yu Xiao, Congshu Huang, Hui Li, et al., A novel AIEE pillar[5]arene-based conjugated oligomer as paraquat fluorescence turn-off sensor, Dyes Pigments (2022)

11111 Peibin Kang, Dongli Chen, Lingyun Wu, et al., Insight into Poly(1,3-dioxolane)-based Polymer Electrolytes and their Interfaces with Lithium Metal: Effect of Electrolyte Compositions, Chem. Eng. J. (2022)

11112 Zhong-Zheng Ding, Cheng-Long Shen, Jiang-Fan Han, et al., In Situ Confining Citric Acid-Derived Carbon Dots for Full-Color Room-Temperature Phosphorescence, Small (2022) (Multiwfn was not properly cited!)

11113 Guanglin Zhang, Jie Sun, Genwang Wei, et al., High-efficiency Photo-induced Charge Transfer for SERS Sensing in N-doped 3D-Graphene on Si Heterojunction, Energy Environ. Mater. (2022) (Multiwfn was not properly cited!)

11114 Atmospheric microplastics and nanoplastics as vectors of primary air pollutants - A theoretical study on the polyethylene terephthalate (PET) case, Environ. Pollut., 318, 120860 (2023)

11115 Madelyn Smith, Zhen Li, Luke Landry, et al., Consequences of Overfitting the vander Waals Radii of Ions, ChemRxiv (2022)

11116 Yunning Chen, Renquan Guan, Xueying Cheng, et al., Construction of surface oxygen vacancies by bimetallic doping combined with ellagic acid modification to enhance the photocatalytic degradation of ethinyl estradiol by TiO2, Chem. Eng. J. (2022)

11117 Zhenwu Yu, Fanfei Meng, Jinzhou Ren, et al., 3D-QSAR Directed Discovery of Novel Halogenated Phenyl 3-Trifluoroethoxypyrazole Containing Ultrahigh Active Insecticidal Anthranilic Diamides, J. Agric. Food Chem. (2022)

11118 Andrey Petrov, Reactivity of sodium pentaphospholide towards C≡E (E = C, N, P, As) triple bonds, PhD Dissertation of Freie Universität Berlin (2022);jsessionid=12185333F854E9A994B7D18D7E581D06?sequence=3

11119 Huifang Xing, Qiyu Meng, Liangrong Yang, et al., Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation, J. Mol. Liq., 370, 121054 (2023) (Multiwfn was not properly cited!)

11120 Tarun Chaudhary, Manoj Kumar Chaudhary, Bhawani Datta Joshi, A Theoretical Study on Charge Transfer and Hyperpolarizability of (S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic Acid, J. Nepal Phys. Soc. (2022)

11121 Permono Adi Putro, Akhiruddin Maddu, Hendradi Hardhienata, et al., Revealing incorporation of NH2 group into the edge of carbon dots for H2O2 sensing via C–N···H hydrogen bond interaction, Phys. Chem. Chem. Phys. (2022)

11122 Hongyan Mu, Yuhang Sun, Jiaan Gao, et al., Switching the ESIPT and TICT process of DP-HPPI via intermolecular hydrogen bonding, J. Mol. Struct. (2022)

11123 Lin Tu, Theoretical investigation of the electronic absorption spectra of the glucosides, Biophys. Chem. (2022)

11124 Yanan Wang, Chao Wang, Jingran Zhang, et al., Ultralong room temperature phosphorescence via the charge transfer-separation-recombination mechanism based on organic small molecule doping strategy, Chin. Chem. Lett. (2022)

11125 Xinya Han, Qinfei Xia, Qi Wang, et al., A highly selective and sensitive hydrogen sulfide scavenger along with its imaging in cells and zebrafish, Sens. Actuat. B (2022)

11126 Kaiqing Wu, Jingjing Ji, Hong Yang, et al., Multifunctional semiconducting carbon nitrides enabling sequential fluorescent sensing of telomerase activity and internal self-checking, Sens. Actuat. B, 378, 133170 (2023)

11127 Maroof Ahmad Khan, Yanhong Zhu, Shehwas Kalsoom, et al., Self-assembly for hybrid biomaterial of uridine monophosphate to enhance the optical phenomena, Chem. Papers (2022) (Multiwfn was not properly cited!)

11128 Yi Wang, Zhibin Li, Ge Guo, Yunsheng Xia, Liver Injury Traceability: Spatiotemporally Monitoring Oxidative Stress Processes by Unit-Emitting Carbon Dots, Anal. Chem. (2022)

11129 Dalila Kamli, Douniazed Hannachi, Djamila Samsard, Henry Chermette, Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation, New J. Chem. (2023)

11130 Evgenii Titov, Alkit Beqiraj, Exciton states of azobenzene aggregates: A first-principles study, ChemRxiv (2022)

11131 Meng Li, Xinjie Wan, Xin He, et al., Impacts of External Fields on Aromaticity and Acidity for Benzoic Acid: A Density Functional Theory, Conceptual Density Functional Theory and Information-Theoretic Approach Study, Phys. Chem. Chem. Phys. (2022)

11132 Abdulrahman Allangawi, Hasnain Sajid, Khurshid ayub, et al., High drug carrying efficiency of boron-doped Triazine based COF toward anti-cancer tegafur; a theoretical perspective, Comput. Theor. Chem. (2022)

11133 Mei Deng, Xuejuan Cao, Boming Tang, Ying Yuan, Revealing Self-aggregation Mechanism of Asphaltenes during Oxidative Aging using Quantum Mechanical Calculations, J. Mol. Liq. (2022)

11134 Changlin Zhou, Shida Gong, Jishi Chen, Zonghua Wang, Cavity Size Effect on Host-Guest Property of Tiara-like Structural Mn(SR)2n Nanoclusters Probed by NMR Spectroscopy, Processes, 10, 2683 (2022)

11135 Xingyu Ouyang, Gongquan Liu, Shunjia Ji, et al., Dioxetane and lactone pathways in dioxygenolytic ring cleavage catalyzed by 2,5-dihydroxypyridine dioxygenase, Chem Catal. (2022)

11136 Dong Zeng, Hui-Fen Hu, Jiang-Bo Ming, Wei Wang, Hierarchically Organized Cocrystal of Tetra-Anionic Porphyrin and Di-Cationic Viologen: Ion Conformations, Supramolecule Interactions, and Porphyrin Arrays, Chem. Eur. J. (2022)

11137 Zhengyuan Feng, Yuhan Zheng, Haishuang Wang, et al., Sodium humate based double network hydrogel for Cu and Pb removal, Chemosphere (2022)

11138 Yong-Qiang Xie, Ming-Ming Han, You-Ming Zhang, et al., A novel fluorescent probe with high sensitivity for sequential detection of CN− and Al3+ in highly aqueous medium and its applications in living cell bioimaging, J. Photochem. Photobiol. A (2022)

11139 Yanrong Jiang, Zhaojie Cai, Qinqin Yuan, et al., Highly Structured Water Networks in Microhydrated Dodecaborate Clusters, J. Phys. Chem. Lett., 13, 11787 (2022) (Multiwfn was not properly cited!)

11140 Jiafu Xing, Yajuan Qu, Zihao Su, et al., Phase Equilibria and Mechanism Insights into the Separation of Isopropyl Acetate and Methanol by Deep Eutectic Solvents, Ind. Eng. Chem. Res. (2022)

11141 B. Aysha Rifana, Johanan Christian Prasana, S. Muthu, et al., Experimental Spectroscopy, Eco-friendly solvents effect on transitions, Reactive sites and Biological research on Methyl Gallate - MTT assay (cytotoxicity), J. Mol. Liq. (2022)

11142 Precious S. Idante, Gloria C. Apebende, Hitler Louis, et al., Spectroscopic, DFT study, and molecular docking investigation of N-(3-methylcyclohexyl)-2-phenylcyclopropane-1-carbohydrazide as a potential antimicrobial drug, J. Ind. Chem. Soc. (2022)

11143 Yi-Lin Wu, Anna I. Wright, Why does thionating a carbonyl molecule make it a better electron acceptor? Phys. Chem. Chem. Phys. (2022)

11144 Arpita Poddar, C. N. Ramachandran, Pratim Kumar Chattaraj, Behavior of HF and (HF)2 inside a fullerene cage: An in silico study using different density functionals, Int. J. Quantum Chem. (2022)

11145 Daniela Mirela Lima Pinheiro, Lucas Lima Bezerra, Ana Aline Coelho Alcanfor, et al., Ag+ ion in choline chloride and glycerol mixture: evaluation of electrochemical properties and molecular modelling approaches, J. Mol. Liq. (2022)

11146 Wentian Li, Juan Wang, Shuguang Li, et al., Solubility modeling, dissolution and solvation thermodynamics, and solute-solvent interactions of diflufenican in aqueous aprotic and protic cosolvents, J. Chem. Thermodyn. (2022)

11147 Hui-Ying Wang, Jin-Ting Ye, Yong-Qing Qiu, Fei-Wu Chen, Toward the design of inorganic-organic hybrid Ir(III) complexes containing borazine and benzene ligands with excellent second-order NLO responses: An appropriate substitution and π-conjugated extension, J. Mol. Liq. (2022)

11148 Diana O. Odey, Henry O. Edet, Hitler Louis, et al., Heteroatoms (B, N, P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: Insight from theoretical calculations, Mater. Today Sust. (2022)

11149 Jinyang Kang, Jiahui Hang, Bo Chen, et al., Amide Linkages in Pyrene-Based Covalent Organic Frameworks toward Efficient Photocatalytic Reduction of Uranyl, ACS Appl. Mater. Interfaces (2022)

11150 Sahar Imeni, Morteza Rouhani, Javad Mokhtari Aliabad, NiN4S-doped single walled carbon nanotube as an ultrafast H2 gas sensor: A DFT simulation, Inorg. Chem. Commun. (2022)

11151 S. Eswari, P. Lakshmanan, S. Thirumaran, Synthesis, spectral, crystal structure, DFT and Hirshfeld surface analysis of Zn(II) complexes involving dithiocarbamate and imine ligands and usage as precursor to prepare ZnS for photodegradation of dyes, J. Mol. Struct. (2022)

11152 Yu-Qin Xiang, Yuan-Hao Wang, Hao Chen, et al., Efficient enrichment of iodine by supported ionic liquid with three effective adsorption sites: heteroatoms, fused aromatic rings and ionic bonds, Chem. Eng. J. (2022)

11153 B. Gassoumi, N. Aouled Dlala, M. Echabaane, et al., Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights, Heliyon (2022)

11154 Akaninyene D. Udoikono, Ernest C. Agwamba, Hitler Louis, et al., Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation, J. Biomol. Struct. Dyn. (2022)

11155 Lu Lin, Zirui Lin, Jiaqi Zhu, et al., A semi-conductive organic cathode material enabled by extended conjugation for rechargeable aqueous zinc batteries, Energy Environ. Sci. (2023)

11156 Yun-He Xu, Jian-Lin Xu, Zi-Lu Wang, Jinbo Zhao, Enantioselective Construction of Si-Stereogenic Linear Alkenylhy-drosilanes via Copper-Catalyzed Anti-Markovnikov Hydrosilyla-tion of Alkynes, ResearchSquare (2022)

11157 Andre Nicolai Petelski, Darío Jorge Roberto Duarte, Nélida María Peruchena, Nature and Strength of Weak O⋅⋅⋅O Interactions in Nitryl Halide Dimers, ChemPhysChem (2022)

11158 Xiaolei Liu, The intermolecular interactions of ammonia with chlorine and bromine oxides: a theoretical study, J. Mol. Model., 29, 11 (2023)

11159 Yumiao Ma, Aqeel A. Hussein, Partner Effect in Accelerating Pincer-Co Catalyzed Nitrile Hydroboration Reactions, Phys. Chem. Chem. Phys. (2022)

11160 Huiying Wang, Xiangwen Zhang, Guozhu Li, Constructing optimally hierarchical HY zeolite for the synthesis of high-energy-density tricyclic hydrocarbon fuel, Mol. Catal., 535, 112871 (2023)

11161 Dong Yao, Tao Ge, Liang Xu, et al., Complexation mechanism of crown ether with indium in the presence of KI: Toward efficient recovery of indium from secondary resources, Sep. Purif. Technol. (2022)

11162 Ze-Qi Dai, Li Song, You-Yu Wang, Jian-Teng Wang, et al., Two Luminescent Materials of CuI Clusters Based on Mono-phosphine Ligands and Their Fluorescence Sensing Properties, J. Clust. Sci. (2022)

11163 S. Dolmaseven, N. Yuksel, M.F. Fellah, Au, Ag and Cu Doped BNNT for Ethylene Oxide Gas Detection: A Density Functional Theory Study, Sens. Actuat. A (2022)

11164 Yaning Wang, Xiaolin Zhao, Youwei Wang, et al., Trinitroaromatic Salts as High-Energy-Density Organic Cathode Materials for Li-Ion Batteries, ACS Appl. Mater. Interfaces (2022) (Multiwfn was not properly cited!)

11165 Hao Dong, Wenkun Jiang, Gang Lv, Yinghui Han, Unraveling solvent-dependent hydrogen bonding interaction and excited-state intramolecular proton transfer behavior for 2-(benzo[d]thiazol-2-yl)-4-(9H-carbazol-9-yl)phenol: A theoretical study, J. Chin. Chem. Soc. (2022) (Multiwfn was not properly cited!)

11166 Hongyu Sun, Xin Ma, Lingyun Fei, et al., Amide group enhanced self-assembly and adsorption of dicarboxylic amino acid surfactants on a rhodochrosite surface through intermolecular weak interaction, Sep. Purif. Technol. (2022)

11167 Shouqiang Wu, Yiying Zhang, An Yong Li, Effects of Electron-Withdrawing and -Donating Substituents in N-Donor Scorpionate Ligands and the Metal 5 f/4 f Orbitals on Am(III)/Eu(III) Complexation and Separation, ChemistrySelect (2022)

11168 W.Abisha, D.Arul Dhas, I.Hubert Joe, et al., Synthesis, characterization and biological evaluation of novel 2-aminopridinium nicotinate invitro antifungal, insilico ADME and molecular docking studies, J. Mol. Struct. (2022)

11169 Jianwei Xi, Elvis Wang Hei Ng, Chun-Yu Ho, Unsymmetric N-Aryl Substituent Effects on Chiral NHC-Cu: Enantioselectivity and Reactivity Enhancement by Ortho-H and Syn-Configuration, ACS Catal., 13, 407 (2023)

11170 Poonam Bhadoria, Manish Kumar Tripathi, Ramanathan Venkatnarayan, To cleave or not—disulfide bond of cystine on nanocopper: a computational approach, J. Nanopart. Res., 25, 2 (2023)

11171 Pimsuda Pansa-Ngat, Kamalpreet Singh, Bhrugu Patel, et al., Stereoelectronic Effect from B-Site Dopants Stabilizes Black Phase of CsPbI3, Chem. Mater. (2022)

11172 Sena Karaosmanoglu, Yunsen Zhang, Wenli Zhou, et al., Synthesis of Carrier-Free Paclitaxel–Curcumin Nanoparticles: The Role of Curcuminoids, Bioengineering, 9, 815 (2022)

11173 Xueying Li, Yuefei Zhang, Lian Zou, et al., A density functional theory (DFT) on the leaching process of weathered crust elution-deposited rare earth ore with lixiviants, Miner. Eng., 191, 107980 (2023)

11174 Tan-Hao Shi, Yuuya Nagata, Shigehisa Akine, et al., A Twisted Chiral Cavitand with 5-Fold Symmetry and Its Length-Selective Binding Properties, J. Am. Chem. Soc. (2022)

11175 Qian Zhou, Lihong Wei, Yinbo Yang, et al., Effect of iron on heterogeneous reduction reaction of NO by char: A combined experimental and theoretical study, Combust. Flame, 248, 112579 (2023)

11176 Qiong Wu, Jing Lv, Linghua Tan, et al., Dual functions of cyclo[18]carbon in desensitizing and sensing two powerful energetic molecules DNTF and ICM103, Mater. Today Commun., 34, 105206 (2023) (Multiwfn was not properly cited!)

11177 Meijie Sun, Suqian Gu, Xiangyang Liu, et al., Adsorption mechanism of ammonia nitrogen and phenol on lignite surface: Molecular dynamics simulations and quantum chemical calculations, Fuel, 337, 127157 (2023)

11178 Siyuan Chen, Haiming Cai, Xiaodong Du, et al., Adsorption behavior of hierarchical porous biochar from shrimp shell for tris(2-chloroethyl) phosphate (TCEP): Sorption experiments and DFT calculations, Environ. Res., 219, 115128 (2023)

11179 Chao Sun, Yanli Zhang, Yasen Dai, et al., Separation of ethyl acetate and ethanol by imidazole ionic liquids based on mechanism analysis and liquid-liquid equilibrium experiment, J. Mol. Liq. (2022)

11180 Mohammed A. Assiri, Suman Hanif, Hafiz Muhammad Junaid, et al., AIEE Active Fluorophores for the Sensitive Detection of Iron Ions: An Advanced Approach towards Optical and Theoretical Investigation, J. Photochem. Photobiol. A (2022) (Multiwfn was not properly cited!)

11181 Xiaodong Ge, Guanhua Meng, Baohe Liu, Efficient degradation of antibiotics by oxygen vacancy-LaFeO3/polystyrene-driven photo-Fenton system: Highlight the impacts of molecular structures, J. Water Proc. Eng., 51, 103428 (2023) (Multiwfn was not properly cited!)

11182 John A. Agwupuye, Terkumbur E. Gber, Henry O. Edet, et al., Molecular modeling, DFT studies and biological evaluation of methyl 2,8-dichloro-1,2-dihydroquinoline-3-carboxylate, Chem. Phys. Impact, 6, 100146 (2022)

11183 Cong-cong Ge, Ting-ou Yan, Guang-bin Cheng, Hong-wei Yang, Tricyclic compounds with 1,4,2,5-dioxadiazine bridged triazoles and pyrazoles as potential energetic materials, Energ. Mater. Front. (2022)

11184 Lu-jia Ding, Tian-yang Hou, Yuan-gang Xu, et al., C−C linked fused triazolo-triazine with vicinal C−NH2/C−NO2 groups: A new heat-resistant explosive, Energ. Mater. Front. (2022)


11186 Prasenjit Das, Pratim Kumar Chattaraj, BSinGe4−n+ (n = 0−2): prospective systems containing planar tetracoordinate boron (ptB), J. Chem. Sci., 135, 1 (2023)

11187 Halit Muğlu, Fatih Sönmez, M. Serdar Çavuş, et al., New Schiff bases based on isatin and (thio)/carbohydrazone: preparation, experimental–theoretical spectroscopic characterization, and DFT approach to antioxidant characteristics, Res. Chem. Intermed. (2022)

11188 Tong Sun, Yuebing Sun, Yingming Xu, et al., Effective removal of Hg2+ and Cd2+ in aqueous systems by Fe–Mn oxide modified biochar: A combined experimental and DFT calculation, Desalination, 549, 116306 (2023)

11189 Qungui Wang, Keli Wang, Cheng Yan, et al., Molecularly understanding and regulating carrier injection behavior of ETL/perovskite towards high performance PeLEDs, Chem. Eng. J., 456, 141077 (2023)

11190 P.U. Neenu Krishna, K. Muraleedharan, Metal chelation ability of Protocatechuic acid anion with 210Po84; A theoretical insight, Comput. Theor. Chem. (2022)

11191 Chinyere A. Anyama, Hitler Louis, Bassey E. Inah, et al., Hydrothermal Synthesis, crystal structure, DFT studies, and molecular docking of Zn-BTC MOF as potential antiprotozoal agents, J. Mol. Struct. (2022)

11192 Alexandra V. Krivitskaya, Maria G. Khrenova, Evolution of Ceftriaxone Resistance of Penicillin-Binding Proteins 2 Revealed by Molecular Modeling, Int. J. Mol. Sci., 24, 176 (2023)

11193 Jie Yang, Quan-Song Li, Ze-Sheng Li, Efficient regulation of active layer morphology and interfacial charge-transfer process by porphyrin-based additive in organic solar cells, Coll. Surf. A, 659, 130818 (2023)

11194 Lei Hua, Yuchao Liu, Binbin Liu, et al., Constructing high-efficiency orange-red thermally activated delayed fluorescence emitters by three-dimension molecular engineering, Nat. Commun., 13, 7828 (2023)

11195 Evgenii S. Mozhaitsev, Evgeniy V. Suslov, Daria A. Rastrepaeva, et al., Structure-Based Design, Synthesis, and Biological Evaluation of the Cage–Amide Derived Orthopox Virus Replication Inhibitors, Viruses, 15, 29 (2023)

11196 Yang Zheng, Junhua Chen, Chunguo Duan, et al., Accurate geometry and non-covalent interactions in 1-phenylethanol and its monohydrate: A rotational study, ChemPhysChem (2022)

11197 Jianfeng Zhu, Hongwu Wang, Abing Duan, Yanqiong Wang, Mechanistic insight into the degradation of ciprofloxacin in water by hydroxyl radicals, J. Hazard. Mater. (2022)

11198 Bo Li, Lei Lou, Peng Jin, Locating the hydrogen atoms in endohedral clusterfullerenes by density functional theory, Phys. Chem. Chem. Phys. (2022)

11199 Subhendu Sarkar, Tanay Debnath & Abhijit K. Das, Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective, Theor. Chem. Acc., 142, 3 (2023)

11200 Zhi-Yao Wang, Zhi-Gang Fang, Jie Wang, et al., Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory, Theor. Chem. Acc., 142, 2 (2023)

11201 Junfeng Lin, Shengda Wang, Fan Zhang, et al., Highly efficient charge transport across carbon nanobelts, Sci. Adv., 8, eade4692 (2022)

11202 Huazi Wang, Zhaoqiang Liu, Tian Xie, et al., Electron-deficient moiety regulated structure: an efficient strategy for the design of a highly sensitive cyanide “turn-on” fluorescent probe, Sens. Actuat. B (2022)

11203 Khadija, Hasher Irshad, Sanwa Rafique, et al., AIEE Active J-aggregates of Naphthalimide Based Fluorescent Probe for Detection of Nitrobenzene: Combined Experimental and Theoretical Approaches for Non-covalent Interaction Analysis, Spectrochim. Acta A (2022)

11204 Numan Yuksel, M. Ferdi Fellah, Hydrogen adsorption and sensing properties of p-tert-butylcalix[4]arene and its transition metal complexes: A DFT study, Int. J. Hyd. Energy (2022)

11205 Wenbiao Zhang, Yilin Zhao, Xiaoyan An, Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study, Mol. Phys. (2022)

11206 Jianxin Li, Panpan Heng, Baoshan Wang, et al., Initial Unimolecular Decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from Quantum Mechanics and ReaxFF Molecular Dynamics Simulation, FirePhysChem (2022)

11207 Xiongtao Ji, Jingkang Wang, Ting Wang et al., Supramolecular Self-Assembly Process during Gelation and Crystallization of Cefradine, Ind. Eng. Chem. Res. (2022)

11208 SuSu Liu, Zheng Lian, Mingjia Zhang, et al., Intensification of NO2 removal in sulfite solutions with reusable copper chloride: Mechanism and process parameters, Sep. Purif. Technol., 308, 122996 (2023)

11209 Neha Agarwal, Aysha Fatima, Prabuddha Bhattacharya, et al., Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine, J. Biomol. Struct. Dyn. (2022)

11210 Yunhui Pang, Xiaoli Zhu, Ning Li, Zhenbo Wang, Investigation on reaction mechanism for CO2 gasification of softwood lignin by ReaxFF MD method, Energy (2022)

11211 Murillo S.M. Monteiro, Antônio S.N. Aguiar, Ademir J. Camargo, et al., Chlorine counterion effect into the supramolecular arrangement of phenylephrine solid state, Comput. Theor. Chem. (2022)

11212 Jingwei Cao, Qi Liu, Rongyang Xia, et al., Experimental and density functional theory study of benzohydroxamic acid as a corrosion inhibitor in chemical mechanical polishing of Co interconnects, Coll. Surf. A, 660, 130848 (2023)

11213 Mustafa J. Bichan, Faiz M. AL-Abady, Yehya K. Al-Bayati, Firas F. Awwadi, Preparation and computational investigation of molecular imprinted polymers for Clidinium Bromide, J. Ind. Chem. Soc. (2022) (Multiwfn was not properly cited!)

11214 Susanta Ghanta, Design of derivatives of FOX-7-based new four-member heterocyclic insensitive high energy density molecules: a theoretical prospectives, J. Mol. Model., 29, 18 (2023)

11215 Xiaoye Ding, Shengping Zhao, Lei Ni, Yong Pan, Thermal hazard and mechanism study of 5-(4-Pyridyl)tetrazolate (H4-PTZ), Emergency Management Science and Technology, 2, 13 (2022) (Multiwfn was not properly cited!)

11216 Pedro J. Silva, The Reaction Mechanism of the Cu(I) Catalyzed Alkylation of Heterosubstituted Alkynes, Catalysts, 13, 17 (2023)

11217 Tingdong Liang, Xinnan Jiang, Jiao Wang, et al., A theoretical study on the effects of intramolecular and intermolecular interactions on excited state properties of two NIR-TADF combined with AIE molecules, Comput. Theor. Chem. (2022)

11218 Yang Liu, Qing-Qing Pan, Fengwei Gao, et al., Theoretical study on the structure and properties of Au-Au interlocking gold(I) thiolate [2]catenanes, New J. Chem. (2023)

11219 Mingwei Cao, Lei Wang, Huanhuan Gao, et al., Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations, New J. Chem. (2023)

11220 Mengya Xia, Qiaoxian Tong, Huai Sun, et al., A theoretical study on the methanol to propene mechanism catalyzed by a phosphorus-modified acidic FAU zeolite, New J. Chem. (2023)

11221 Jie Zhang, Shibin Wang, Jianbang Chen, Xuchu Huang, Design of Deep-Ultraviolet Nonlinear Optical Materials Based on Fundamental Building Blocks with Excellent Microscopic Properties, New J. Chem. (2023)

11222 Lin-Yan Feng, Ying-Jin Wang, Xiao-Bo Hu, et al., Boron-based tubular BeB12+ and quasi-planar BeB120/- clusters: structural transformation and chemical bonding, New J. Chem. (2023)

11223 Mehrangiz Torkzadeh, Majid Moosavi, CO2 Capture Using Dicationic Ionic Liquids (DILs): Molecular Dynamics and DFT-IR Studies on the Role of Cations, J. Chem. Phys. (2022)

11224 Ming-jie Ma, Chun-mei Xiao, Xi-lin Xiao, et al., Probing into complexation and separation of chiral-at-uranium complex to chiral sulfur enantiomers R/S-ethiproles, Appl. Organomet. Chem. (2023)

11225 V.S. Jeba Reeda, V. Bena Jothy, Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy-2-oxo-2H-chromen-4-yl) methyl morpholine-4-carbodithioate, J. Mol. Liq., 371, 121147 (2023)

11226 Yanpeng Liu, Congcong Pei, Xiaoyu Chen, et al., Visible-Light-Induced Direct C-H Amination of Quinoxalin-2(1H)-ones, Adv. Synth. Catal. (2023) (Multiwfn was not properly cited!)

11227 Tianyong Liu, Xiaoyang Qu, Yuqin Zhang, et al., Regulating the charge densities of s-Block calcium single-atom site catalysts for efficient N2 activation and reduction, Chem. Eng. J., 457, 141187 (2023)

11228 Naveen Kosar, Maryium Bibi, Faizan Ullah, et al., Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex, J. Inorg. Organomet. Polym. Mater. (2022)

11229 Xingtao Wang, Jiangshan Zhao, Yongwang Li, et al., The Pincer Ligand Supported Ruthenium Catalysts for Acetylene Hydrochlorination: Molecular Mechanisms from Theoretical Insights, Catalysts, 13, 31 (2023)

11230 Kseniya V. Belyaeva, Lina P. Nikitina, Veronika S. Gen', et al., Benzo[1,4]diazocinone/Pyrrole Ensembles via the Catalyst-Free Insertion of Pyrrolylacetylenic Ketones into Benzimidazoles, ChemistrySelect (2023)

11231 Xiaoyan An, Wenbiao Zhang, Chunying Rong, Shubin Liu, Understanding Ramachandran plot for dipeptide: A density functional theory and information-theoretic approach study, J. Chin. Chem. Soc. (2023)

11232 Qudsia Sehar Hameed, Khadijah Mohammedsaleh Katubi, Rao Aqil Shehzad, et al., Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials, Struct. Chem. (2022)

11233 Hengyi Dai, Jianping Zhou, Guoyun Meng, et al., Highly efficient and stable blue OLEDs based on B-N bonds embedded 6,12-diphenyl-5,11-dihydroindolo[3,2-b]carbazole with narrowband emission and extended lifetime, Chin. J. Chem. (2023)

11234 David I. Ramirez-Palma, Brandon Meza-Gonzalez, Luis E. Orozco-Valdespino, Fernando Cortes-Guzman, Substituent effect on the photoinduced geometrical changes of Cu(I) Phen2 complexes, Chem. Phys. (2023)

11235 Andrés Verde, Susana Blanco, Juan Carlos López, The Conformations of Isolated Gallic Acid: A Laser-Ablation Rotational Study, Molecules, 28, 159 (2023)

11236 Yong Liu, Long Wang, Chang Liu, et al., Enhanced cadmium removal by biochar and iron oxides composite: Material interactions and pore structure, J. Environ. Manag., 330, 117136 (2023)

11237 Shengya Zhang, Wenhui Fang, Bo Zhao, et al., Investigating the H-Bond network of Ternary (Xylitol-Water-Acetic acid) Aqueous Solutions by Raman Spectroscopy and DFT, J. Mol. Liq. (2022)

11238 Mahsa Pooyan, Zahra Shariatinia, Fahimeh Mohammadpanah, et al., Spectral studies, crystal structures, DNA binding, and anticancer potentials of Pd(II) complexes with iminophosphine ligands: Experimental and computational methods, Inorg. Chim. Acta, 547, 121368 (2023)

11239 Xiaochun Jiang, Wenchao Jiang, Dongxiang Zhang, et al., Rational design of aza-BODIPY derived near-infrared fluorescent probe for CN− in aqueous solutions, Dyes Pigments, 210, 111044 (2023)

11240 Innocent Benjamin, Hitler Louis, Francis O. Ekpen, et al., Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N2-phenyl-N4-(4-Phenyl-5-(Phenyl Diazinyl)-2λ3, 3 λ2- Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine, Polycycl. Aromat. Comp. (2022) (Multiwfn was not properly cited!)

11241 P. Rajeswaran, A. Alfind Paul Frit, R. Rajesh, et al., Quantum computational, spectroscopic and molecular docking studies on 6-amino-3-bromo-2-methylpyridine, J. Ind. Chem. Soc., 100, 100868 (2023)

11242 Saleh S. Alarfaji, Doua Fatima, Bakhat Ali, et al., Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices, ACS Omega (2023) (Multiwfn was not properly cited!)

11243 Yi Cao, Yanting Feng, Chenyu Li, et al., Plasmonic Gradient and Plexcitonic Effects in Single-Molecule Tip-Enhanced (Resonance) Raman Spectroscopy, J. Phys. Chem. C (2022) (Multiwfn was not properly cited!)

11244 Ivan Shtepliuk, Cd-substitution effect on photoexcitation properties of ZnO nanodots surrounded by carbon moiety, Arxiv (2022)

11245 Qifan Liu, Kelaiti Xiao, Bumaliya Abulimiti, et al., A DFT-based study of the hydrogen-bonding interactions between epicatechin and methanol/water, J. Chin. Chem. Soc. (2022)

11246 Tianshi Zhang, Yuan Liu, Jiguang Li, et al., High-performance fluorescent and colorimetric dual-mode nitrite sensor boosted by a versatile coumarin probe equipped with diazotization-coupling reaction-sites, Sens. Actuat. B, 379, 133261 (2023)

11247 Quan Luo, Huiju Shao, Jinyan Chang, et al., One-step fabrication of robust polyvinyl chloride loose nanofiltration membranes by synthesizing a novel polyether amine grafted styrene-maleic anhydride copolymer, Sep. Purif. Technol., 309, 123033 (2023)

11248 Zhuang Qi, Zhiqian Sun, Ning Li, et al., Electrophoretic coalescence behavior of oil droplets in oil-in-water emulsions containing SDS under DC electric field: A molecular dynamics study, Fuel, 338, 127258 (2023)

11249 Yunfei Zuo, Junkai Liu, Pei Li, et al., Full-color-tunable AIE luminogens for 4D code, security patterns, and multicolor LEDs, Cell Rep. Phys. Sci. (2022)

11250 Lohith Tumakuru Nagarajappa, Krishna Ravi Singh, Bienfait Kabuyaya Isamura, et al., SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations, J. Biomol. Struct. Dyn. (2022)

11251 Zijian Wang, Qingzhu Zhang, Guoqiang Wang, et al., Hydrolysis Mechanism of Carbamate Methomyl by a Novel Esterase PestE: A QM/MM Approach, Int. J. Mol. Sci., 24, 433 (2023)

11252 José Solar-Encinas, Alejandro Vásquez-Espinal, Luis Leyva-Parra, et al., Planar Elongated B12 Structure in M3B12 Clusters (M = Cu-Au), Molecules, 28, 236 (2023)

11253 Runzhi Sun, Yeming Wang, Changwei Ge, et al., Molecular structure, spectroscopic and DFT computational studies on 3,9-diazatetraasteranes, Chem. Papers (2022)

11254 S. Selvakumari, C. Venkataraju, S. Muthu, et al., Vibrational spectroscopic, electronic influences, reactivity analysis and molecular docking studies of 2-Fluoro-4-iodo-5-methylpyridine, Spectrosc. Lett. (2022)

11255 The Change of Hydrogen Position on π-conjugated Bridge to Affect NLO Property of D(-NH2)-π(DHTPs)-A(-NO2) System, Comput. Theor. Chem. (2023)

11256 T. Sanakarganesan, N. Elangovan, S. Chandrasekar, et al., Synthesis, Hirshfeld surface analysis, computational, wave function properties, anticancer and cytotoxicity activity of di[(p-chlorobenzyl) (dibromo)] (4,7-dimethyl-1,10-phenanthroline)tin (IV) complex, Inorg. Chim. Acta, 547, 121361 (2023)

11257 Jun Cao, Meihua Zhao, Tingting Xiao, et al., Regulation of external electric field on the high-energy polynitrogen compound 1,5-diaminotetrazole-4 N-oxide, J. Mol. Model., 29, 28 (2023)

11258 Bobo Cao, Chao Wang, Zhengyu Zhou, Insights into the interactions between cellulose and biological molecules, Carbohyd. Res., 523, 108738 (2023)

11259 Yuan-Yuan Cheng, Cheng-Xing Cui, Theoretical Study on Hydrogen Transfer in the Dissociation of Dimethyl Disulfide Radical Cation, Phys. Chem. Chem. Phys. (2022)

11260 Yajie Zhang, Changjiao Shang, Yunjian Cao, Chaofan Sun, Quantum mechanics/molecular mechanics studies on the photoprotection mechanisms of three chalcones, J. Mol. Liq., 372, 121165 (2023)

11261 Peng Liu, Shanshan Dai, Jian Lan, et al., Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution, J. Mol. Model., 29, 29 (2023)

11262 Lauren E. Hatcher, Lucy K Saunders, Ben A Coulson, Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2, Faraday Discuss., (2022)

11263 M. Sumithra, N. Sundaraganesan, K. Venkata Prasad, et al., Effect of green solvents physical, chemical, biological and bonding nature on 5-acetyl-thiophene-2-carboxylic acid by DFT and TD-DFT approach – An antiviral agent, J. Ind. Chem. Soc. (2023)

11264 Yang Gao, Bing-Feng Qian, Jun-Ling Wang, et al., μ-Disulfido complexes of ruthenium(III) 1,1′-dithiolate [{(Me3tacn)Ru}2(κ2-S2COR)(κ2-S2C=O)(μ-S2)]PF6 (Me3tacn = 1,4,7-trimethyl-1,4,7-triazacyclononane; R = alkyl), Inorg. Chim. Acta (2023)

11265 Yuhang Zhang, Jin Qian, Peifang Wang, et al., Rapid degradation of levofloxacin using peroxymonosulfate activated by SrTiO3/CoFe2O4/rGO magnetic nano-composite: Efficiency, stability, and mechanism investigation, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

11266 Ugwu D. Izuchukwu, Fredrick C. Asogwa, Sunday G. Olisaeloka, et al., Anti-hypertensive Properties of 2-[N-(4-Methylbenzenesulfonyl)-1-Phenylformamido]-N-(4-Nitrophenyl)-3-Phenylpropenamide: Experimental and Theoretical Studies, Chem. Phys. Impact (2023) (Multiwfn was not properly cited!)

11267 Qiang-qiang Liu, Han Wang, Yun-jie Kang, et al., Obtaining advanced insensitive energetic materials by regioselectively introducing N-oxide groups onto 6-trifluoromethyl-1,2,4,5-tetrazine-3-amine, Energ. Mater. Front. (2023)

11268 Taishan Yan, Xiaoyan Li, Zheng Xu, et al., Experimental and theoretical study on photochromism of triphenylvinyl-naphthopyrans, Dyes Pigments, 211, 111070 (2023)

11269 Luis R. Domingo, Nivedita Acharjee, Unveiling the Mg(II) Promoted [3+2] Cycloaddition Reaction of Mesitonitrile Oxide to Baylis-Hilman Adduct from the Molecular Electron Density Theory Perspective, New J. Chem. (2023)

11270 Longfei Tang, Xueli Chen, Xiuxiang Tao, et al., Non-thermal effect of microwave on organic sulfur removal from coal by microwave with peroxyacetic acid, Fuel, 338, 127262 (2023) (Multiwfn was not properly cited!)

11271 Cheng Zhang, Qiuhui Liao, Xiaoxun Zhang, et al., Characterization of porosity in lack of fusion pores in selective laser melting using the wavefunction, Mater. Res. Exp. (2023)

11272 Baoxin Wang, Wenhuan Ding, Lei Zhang, Xiangtai Meng, Construction of Polyaromatic Hydrocarbons Containing Sulfur and Nitrogen via Controllable Domino Reactions and DFT Studies, Org. Lett. (2023)

11273 F. Montejo-Alvaro, H. M. Alfaro-López, M. G. Salinas-Juárez, et al., Metal clusters/modified graphene composites with enhanced CO adsorption: a density functional theory approach, J. Nanopart. Res., 25, 11 (2023)

11274 Zhang-Ting Wei, Shao-Yi Wu, Gao-Qiang Shen, et al., Density Functional Study on the Hydrogenation of Phosphorus Oxides: Structural, Electronic, and Spectral Properties, Russ. J. Phys. Chem. A, 96, 2928 (2022)

11275 Insights into the HCl formation and volatilization mechanism from organochlorine in coal: A DFT study, Fuel, 338, 127271 (2023)

11276 Hitler Louis, Martilda U. Akem, Innocent Benjamin, et al., Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective, ChemistrySelect (2023)

11277 Tulsi R. Patel, Bishwajit Ganguly, Metal-Free Catalytic Functionalization of Second −Csp2−H Bond of 1-Methyl Pyrrole Using Bishomocubane-Derived Aminoborane Frustrated Lewis Pairs: A Computational Study, ChemistrySelect (2023)

11278 Yu-Xin Li, Rong Zhang, Yuling Song, et al., A DFT Study on the Endo-selectivity Mechanism of Diels-Alder Reaction in Lindenane Dimeric Sesquiterpenes Synthesis Promoted by Pyridines, Phys. Chem. Chem. Phys. (2022)

11279 M. Amin Mir, Farah Manzer Manhas, Kim Andrews, et al., Molecular Dynamic, Hirshfeld Surface, Molecular Docking and Drug likeness Studies of a Potent Anti-oxidant, Anti-malaria and Anti-Inflammatory medicine: Pyrogallol, Results Chem. (2023)

11280 Poonam Bhadoria, Venkatnarayan Ramanathan, Conformational Landscape and Hydrogen Bonding Pattern of Psilocin: Computational Insights, ChemistrySelect (2023)

11281 Ya-Ling Ye, Kai-Yun Pan, Wen-Lu Wang, et al., On the Catalytic Performance of (ZrO) n (n = 1–4) Clusters for CO Oxidation: A DFT Study, ChemPhysChem (2023)

11282 Pei-Fang Huang, Hsueh-Han Yang, Ming-Chuan Cheng, et al., Thermoinduced Metal-to-Metal Charge Transfer in Trinuclear Metal String Complex Ru2M(dpa)4Cl2 (M=Ni, Cu, dpa=Dipyridylamido), ChemistrySelect (2023)

11283 Louis Hitler, John F. Eze, Adanna D. Nwagu, et al., Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule, ChemistrySelect (2023) (Multiwfn was not properly cited!)

11284 Honglu Hu, Jinhan Li, Qiu Zhang, et al., Non-concentrated electrolyte with weak anion coordination enables low Li-ion desolvation energy for low-temperature lithium batteries, Chem. Eng. J. (2023)

11285 Tongtong Xu, Beibei Zhou, Yu Tao, et al., Functionality-Induced Locking of Zeolitic Imidazolate Frameworks, Chem. Mater. (2023)

11286 Qian Huang, Guangyuan Meng, Xinwan Zhang, et al., Natural manganese sand activates sodium hypochlorite to enhance ionic organic contaminants removal: Optimization, modeling, and mechanism, Sci. Total Environ. (2023) (Multiwfn was not properly cited!)

11287 Tingwei Wang, Shu Bu, Zujia Lu, et al., New form of high energy primary explosive: Dual structure composed of ionic salt-based coordination polymers, Chem. Eng. J., 457, 141267 (2023)

11288 She Chen, Yulei Wang, Qihang Li, et al., A DFT Study of Plasma-Catalytic Ammonia Synthesis: Effect of Electric Field, Excess Electrons and Catalyst Surface on N2 Dissociation, Phys. Chem. Chem. Phys., (2022)

11289 Chun-Lin Sun, Xiao-Zhen Wang, Hu-Hu Tian, et al., Tuning Intermolecular Singlet Fission Efficiencies of Perylenediimide Derivatives through Bay Aromatic Substitution, Chin. J. Chem. (2023)

11290 Yue-Ju Yang, Shi-Xiong Li, De-Liang Chen, Zheng-Wen Long, Structural Evolution and Electronic Properties of Selenium-Doped Boron Clusters SeBn0/− (n = 3–16), Molecules, 28, 357 (2023)

11291 Zaheer Masood, Qingfeng Ge, Mechanism and Selectivity of Electrochemical Reduction of CO2 on Metalloporphyrin Catalysts from DFT Studies, Molecules, 28, 375 (2023)

11292 Tianyi Ma, Wenqing Wang, Rui Wang, Thermal Degradation and Carbonization Mechanism of Fe-Based Metal-Organic Frameworks onto Flame-Retardant Polyethylene Terephthalate, Polymers, 15, 224 (2023)

11293 Xu Li, Shanshan Dong, Ting Fan, et al., Role of Chiral Skeleton in Chiral Phosphoric Acids Catalyzed Asymmetric Transfer Hydrogenation: A DFT Study, Catalysts, 13, 98 (2023)

11294 Faheem Abbas, Mohsen D. Mohammadi, Hitler Louis, Ernest C. Agwamba, High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials, J. Mol. Model., 29, 31 (2023)

11295 Dongze Li, Lei Chen, Gang Liu, Application of Facilitated Transfer Mechanisms of SEBS/[P(14)666][TMPP] Composite Membrane on CH4/N2 Separation, J. Environ. Chem. Eng. (2023)

11296 Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Nayra A. M. Moussa, et al., Investigation of Aluminum Nitride Nanocarrier for Drug Delivery Process of Favipiravir: A DFT Study, J. Mol. Liq. (2023)

11297 Peng-Fei Han, Ying-Jin Wang, Qiang Sun, Hua-Jin Zhai, A plier-shaped binary molecular wheel B7Mg4+ cluster: hybrid in-plane heptacoordination, double π/σ aromaticity, and electronic transmutation, New J. Chem., 47, 758 (2023)

11298 Adebayo A. Adeniyi, Joy N. Adeniyi, Emmanuel G. Olumayede, The theoretical study of the oxidation reaction of hydroxyl radical for the removal of volatile organic aliphatic and aromatic aldehydes from the atmosphere, Struct. Chem. (2023)

11299 Gururaj Kudur Jayaprakash, Kumara Swamy, Roberto Flores-Moreno, Kayim Pineda-Urbina, Theoretical and Cyclic Voltammetric Analysis of Asparagine and Glutamine Electrocatalytic Activities for Dopamine Sensing Applications, Catalysts, 13, 100 (2023) (Multiwfn was not properly cited!)

11300 Gui Yang, Yujun Liang, Han Zheng, et al., A self-circulating cerium-rich CeO2-x/Bi2MoO6 heterojunction catalyst for boosting photo-Fenton degradation of fluoroquinolone antibiotics, Sep. Purif. Techol., 309, 123084 (2023) (Multiwfn was not properly cited!)

11301 Yao Shen, Yujie Gong, Li Sun, et al., Machine learning-driven assessment of relationship between activator properties in phase change solvent and its absorption performance for CO2 capture, Sep. Purif. Techol., 309, 123092 (2023)

11302 Jorge Lopez-Tellez, Israel S. Ibarra, Julian Cruz-Borbolla, et al., Retention and Determination of Polycyclic Aromatic Hydrocarbons from Urban Air Based on Recycled Polyurethane Foam Modified with Expanded Polystyrene, Polycycl. Aromat. Comp. (2023) (Multiwfn was not properly cited!)

11303 Mingqiang Liu, Lu Yao, Yuchen Ji, et al., Nanoscale Ultrafine Zinc Metal Anodes for High Stability Aqueous Zinc Ion Batteries, Nano Lett. (2023) (Multiwfn was not properly cited!)

11304 Weishan Wang, Yuqin Tian, Aojue Ke, et al., Enalapril maleate as a green accelerator for zinc phosphating coating on low-carbon steel, J. Ind. Eng. Chem. (2023) (Multiwfn was not properly cited!)

11305 Yu Feng, Xindi Huang, Meiheng Lv, et al., The two-pronged approach of heteroatoms and substituents to achieve a synergistic regulation of the ESIPT process in amino 2-(2'-hydroxyphenyl)benzoxazole derivatives, Spectrochim. Acta A (2023)

11306 Ashraf H. S. AlSilaykhee, Ahmed Al-Yasari, Hasan F. Alesary, Substantial second-order nonlinear optical properties of novel hexamolybdate-julolidine hybrids: A density functional theory (DFT) study, Int. J. Quantum Chem. (2023)

11307 Jingran Zhang, Lele Liu, Yanan Wang, et al., A highly selective red-emitting fluorescent probe and its micro-nano-assembly for imaging endogenous peroxynitrite (ONOO−) in living cells, Anal. Chim. Acta, 1241, 340778 (2023)

11308 Long-Ying Jiang, Huai-Qian Wang, Hui-Fang Li, et al., The influence of double lanthanide metal atoms on the stability of germanium-based clusters, Chem. Phys. (2023)

11309 Weirui Chen, Muxin Lin, Jiaxin Zhou, et al., The regulation of electron distribution on Fe Lewis acidic sites within silicon skeleton and its contribution to Ketoprofen ozonation, Sep. Purif. Technol. (2023)

11310 Aleksandr S. Kazachenko, Noureddine Issaoui, Olga Yu. Fetisova, Comprehensive Study of the Ammonium Sulfamate–Urea Binary System, Molecules, 28, 470 (2023)

11311 Haodong Sun, Yazhang Wu, Yuxin Xiao, et al., Promoting intense mechanoluminescence by strengthening C-H⋯π interactions in thioxanthene derivatives, Dyes Pigments (2023)

11312 Morad M. El-Hendawy, Ibtesam M. Desoky, Mahmoud M. A. Mohamed, Henry J. Curran, Pyridinium-Inspired Organocatalysts for Carbon Dioxide Fixation: A Density Functional Theory Inspection, J. Phys. Chem. A (2023)

11313 Wentao Fan, Ying Yang, Qing You, et al., Size- and Shape-Dependent Photoexcitation Electron Transfer in Metal Nanoclusters, J. Phys. Chem. C (2023)

11314 Yuting Luo, Kun Wang, Ji Mu, et al., Exploring the adsorption behavior of pyrazinamide on the surface of X12Y12(X= B, Al; Y = N, P) nanocages: A in-silico study, J. Mol. Liq. (2023)

11315 Yaping Tao, Hengwei Zhang, Yi Wang, Revealing and predicting the relationship between the molecular structure and antioxidant activity of flavonoids, LWT (2023)

11316 Yue Lu, Fangyi Liang, Fanzhi Qin, et al., Tourmaline guiding the electric field and dechlorination pathway of 2,3-dichlorophenol by Desulfitobacterium hafniense, J. Environ. Sci. (2023)

11317 Niharika Keot, Manabendra Sarma, Computational insight into a mechanistic overview of water exchange kinetics and thermodynamic stabilities of bis and tris-aquated complexes of lanthanides, RSC Adv., 13, 1516 (2023)

11318 Jing Wang, Ying Zhang, Wenhao Wang, et al., How Does Molecular Diameter Correlate with the Penetration Barrier of Small Gas Molecules on Porous Carbon-Based Monolayer Membranes? J. Phys. Chem. A (2023)

11319 A. Kanagavalli, R. Jayachitra, G. Thilagavathi, et al., Synthesis, characterization, computational, excited state properties, wave function, and molecular docking studies of (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzenesulfonamide, J. Ind. Chem. Soc., 100, 100885 (2023) (Multiwfn was not properly cited!)

11320 Yasair S. S. Al-Faiyzby, Sehrish Sarfaraz, Muhammad Yar, et al., Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach, Nanomaterials, 13, 251 (2023) (Multiwfn was not properly cited!)

11321 Reza Ghiasi, Alireza Valizadeh, Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage, Results Chem., 5, 100768 (2023)

11322 S.S. Abdullayev, A.G. Eshimbetov, J.M. Ashurov, A.A. Mamadrahimov, THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF THE ORGANIC SALT OF KETOROLAC WITH MONOETHANOLAMINE, ISJ Theoretical & Applied Science, 12, 1 (2022)

11323 Tianxiang Zhao, Shanshan Jiang, Xiao-Dong Tao, et al., Dihydrophenazine-derived thermally activated delayed fluorescence emitters for highly efficient orange and red organic light-emitting diodes, Dyes Pigments, 211, 111065 (2023) (Multiwfn was not properly cited!)

11324 Thekkayil Sangeetha, Senthilkumar Lakshmipathi, Intramolecular Interactions (O-H•••O, C-H•••N, N-H•••π) in Isomers of Neutral, Cation, and Anion Dopamine Molecules - A DFT Study on the Influence of Solvents (Water and Ethanol), ResearchSquare (2023)

11325 Xiu-Dong Jia, Zhiwei Du, 18-valence-electron rule lighted planar tetracoordinate carbon and nitrogen: the global energy minima of CAl4Zn and NAl4Zn+, Phys. Chem. Chem. Phys. (2023)

11326 B. Suryaprasad, Swaroop Chandra, N. Ramanathan, K. Sundararajan, Collective stabilization through n→π* and P…π phosphorous bonding with cooperative halogen and hydrogen bonding in POCl3-Nitrile dimers: Matrix isolation infrared spectroscopic and ab initio computational studies, J. Mol. Struct. (2023)

11327 Xianhu Long, Rongfu Huang, Yajing Li, et al., Understanding the electro-cocatalytic peroxymonosulfate-based systems with BDD versus DSA anodes: Radical versus nonradical dominated degradation mechanisms, Sep. Purif. Technol., 309, 123120 (2023)

11328 Lele Liu, Jingran Zhang, Zihan Yuan, Guangjiu Zhao, AIE-based fluorescence probes with different torsional configurations for monitoring human serum albumin, Sens. Actuat. B, 380, 133320 (2023)

11329 Hai-Yang Sun, Zi-Yue Yu, Ai-Ping Zhou, et al., Theoretical insights on the luminescent mechanism of a highly efficient green-activated delayed fluorescence emitter using the QM/MM method, Mol. Phys. (2023) (Multiwfn was not properly cited!)

11330 Muniba Iqbal, Ajaz Hussain, Asma Aziz, Riaz Hussain, et al., Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification, Spectrochim. Acta A (2023)

11331 Meysam Madadi, Mahdy Elsayed, Fubao Sun, et al., Sustainable lignocellulose fractionation by integrating p-toluenesulfonic acid/pentanol pretreatment with mannitol for efficient production of glucose, native-like lignin, and furfural, Biores. Technol., 371, 128591 (2023) (Multiwfn was not properly cited!)

11332 Wei Wang, Minjuan Gong, Donghai Zhu, et al., Post-synthetic thiol modification of covalent organic frameworks for mercury(II) removal from water, Environ. Sci. Ecotechnol. (2023)

11333 Aysha Fatima, Ghazala Khanum, Arun Sharma, et al., Synthesis, Crystal Structure, DFT Studies on Tetramethyl-(p-Tolyl)-Hexahydro-1H-Xanthene-1,8(2H)-Dione, Polycycl. Aromat. Comp. (2023)

11334 Ola A. Abu Ali, Muhammad Usman Khan, Muhammad Adnan Asghar, et al., A new cyano (−Ctriple bondN) free molecular design perspective for constructing carbazole-thiophene based environmental friendly organic solar cells, Phys. B (2023)

11335 Hamid Reza Masoodi, Roghayeh Sadat Pourhosseini, Sotoodeh Bagheri, The role of nature of aromatic ring on cooperativity between π–π stacking and ion–π interactions: a computational study, Comput. Theor. Chem. (2023)

11336 Panhang Liu, Annan Wu, Yi Song, Jing Zhao, Virtual Screening of Soybean Protein Isolate-Binding Phytochemicals and Interaction Characterization, Foods, 12, 272 (2023)

11337 Zhongxu Zhu, Feng Tang, Yuqi Jin, et al., Computational study on the chain cracking mechanisms and rate constants of C2 chain hydrocarbons during pyrolysis/gasification, Journal of Fuel Chemistry and Technology (2023)

11338 Weijie Chi, Pingping Sun, Restriction of photoinduced electron transfer as a mechanism for aggregation-induced emission of trityl-functionalised maleimide fluorophore, Phys. Chem. Chem. Phys. (2023)

11339 Thamer A.A.M. Alalwani, Sinitsin Vladimir Vladimirovich, Afrasyab Khan, Molecular insights into the functionalization of Au13 nanocluster with mercaptopurine anti-cancer drug, Phys. B (2023)

11340 Huta Banjade, Aaron Shah, Puru Jena Janus behavior of Au atoms interacting with fluorine, Theor. Chem. Acta, 142, 9 (2023)

11341 Ramkumar Subramaniyan, Rajalakshmi Ramarajan, Arulraj Ramalingam, et al., Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzylidene)hydrazine, J. Mol. Struct. (2023)

11342 Yuliya P. Tupolova, Igor N. Shcherbakov, Leonid D. Popov, et al., Copper Coordination Compounds Based on BIS-Quinolylhydrazone of 2,6-Diacetylpyridine: Synthesis, Structure and Cytotoxic Activity, Polyhedron (2023)

11343 Athanasios Koliogiorgos, Tomas Polcar, Energy transfer between Si nanocrystals and protoporphyrin molecules as a function of distance, orientation and size, J. Comput. Chem. (2023)

11344 Rodrigo Báez-Grez, Osvaldo Yáñez, Ricardo Pino-Rios, Electronic Transmutation Concept: Is the Inverse Process Possible? An Evaluation of Main Group Compounds, ACS Omega (2023)

11345 Immaculata J. Ikot, Praise O. Olagoke, Hitler Louis, et al., Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations, Int. J. Hyd. Energy (2023)

11346 Chengmin Gui, Guoxuan Li, Zhigang Lei, et al., Experiment and Molecular Mechanism of Two Chlorinated Volatile Organic Compounds in Ionic Liquids, Ind. Eng. Chem. Res. (2023)

11347 Udochukwu G. Chuwkwu, Hitler Louis, Henry O. Edet, et al., Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications, Energy Fuels (2023)

11348 Braden M. Weight, Todd D. Krauss, Pengfei Huo, Investigating Molecular Exciton-Polaritons using Many-body Electronic Structure Theory with Cavity Quantum Electrodynamics, ChemRxiv (2023)

11349 Prokash Ghosh, Manoj Majumder, Tanushree Sutradhar, Anirban Misra, Design of a Few End-Capped Donor-Acceptor Inorganic-Organic Hybrid Nickel Dithiolene Derivatives for Efficient NLO Response, ResearchSquare (2023) (Multiwfn was not properly cited!)

11350 Zhenyuan Teng, Hongbin Yang, Qitao Zhang, et al., Atomically Dispersed d10 s-block Au Boosts Photocatalytic 1e- Water Oxidation for Self-Cleaning, Sanitation and Safe Drinkable Water­­, ResearchSquare (2023)

11351 Tao Liu, Linjiang Chen, Xiaobo Li, Andrew I. Cooper, Investigating the factors that influence sacrificialhydrogen evolution activity for three structurally-related molecular photocatalysts: thermodynamicdriving force, excited-state dynamics, and surfaceinteraction with cocatalysts, Phys. Chem. Chem. Phys. (2023)

11352 Aref Gholami, Ehsan Shakerzadeh, Ernesto Chigo Anota, Exploring the potential use of pristine and metal-encapsulated B36N36 fullerenes in delivery of β-lapachone anticancer drug: DFT approach, Polyhedron (2023)

11353 Xiaorui Dong, Ronghua Li, Yanan Zheng, et al., Synthesis, photoluminescence and electroluminescence properties of a new blue emitter with aggregation-induced emission and thermally activated delayed fluorescence characteristics, Spectrochim. Acta A (2023) (Multiwfn was not properly cited!)

11354 Yunpeng Jin, Jingying Chu, Baili Zhu, et al., Novel Inorganic-Organic Hybrid Coordination Compound: Photochromic, Amine Vapor Detection, and Theoretical Calculation, Russ. J. Inorg. Chem., 67, S29 (2022) (Multiwfn was not properly cited!)

11355 Qiao Chen, Yuanhui Ji, Thermodynamic Mechanism of Physical Stability of Amorphous Pharmaceutical Formulations, Ind. Eng. Chem. Res. (2023) (Multiwfn was not properly cited!)

11356 Jiawei Zhang, Xin Chen, Chenhao Qian, et al., Strong Convection-Dependent Adsorption of Phenothiazine Skeleton Levelers and Their Application in Copper Electroplating, J. Phys. Chem. C (2023)

11357 Zonglin Qiu, Chen Chen, Zhengqiang Huang, et al., New insights into contribution of aromatic ring versus aliphatic ring to thermal transition temperatures of heat resistant polyamides: A comparison study of PA 10T and t-PA 10C, Polymer (2023)

11358 Chenxi Hou, Mingjian He, Chunhui Li, et al., The oxidation dissolution of uranium oxides in carbonate-peroxide aqueous solution, J. Radioanal. Nucl. Chem. (2023)

11359 Dinyuy Emmanuel Kiven, Nyiang Kennet Nkungli, Stanley Numbonui Tasheh, Julius Numbonui Ghogomu, In silico screening of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate and some of its derivatives for their NLO activities using DFT, R. Soc. Open Sci., 10, 220430 (2022)

11360 Xin Qi, Weihao Chen, Liurong Chen, et al., Structurally various p-terphenyls with neuraminidase inhibitory from a sponge derived fungus Aspergillus sp. SCSIO41315, Bioorg. Chem., 132, 106357 (2023)

11361 Yanzhou Qu, Menghua Zhang, Gang Li, et al., Interfacial charge mismatch enhanced energetic crystals for efficient energy-release and improved safety, Sci. China Mater. (2022)

11362 DJENDO MAZIA SUZANE LEONIE, MOTO ONGAGNA JEAN, ADJIEUFACK ABEL IDRICE, et al., Influence of Multiplicity on Properties of Ndx (X= 6, 7 and 8) Halide Transition Metal(Ii) Complexes of Glyoxime Ligand in Gas Phase and Aqueous Solution: Computational Assessment, ResearchSquare (2023)

11363 Sergio Antônio de Souza Farias, Kauê Santana da Costa, João B. L. Martins, Comparative Analysis of the Reactivity of Anthocyanidins, Leucoanthocyanidins, and Flavonols using a Quantum Chemistry Approach, ResearchSquare (2023)

11364 Jianhuai Liang, Bingfeng Wang, Yang Yang, et al., Approaching the Dimerization Mechanism of Small Molecule Inhibitors Targeting PD-L1 with Molecular Simulation, Int. J. Mol. Sci., 24, 1280 (2023)

11365 Z.J. Xiao, J.W. Chen, Y. Wang, Z.Y. Wang, In silico package models for deriving values of solute parameters in linear solvation energy relationships, SAR and QSAR in Environmental Research (2023)

11366 Hui Yuan, Bin Xue, Dingyi Yang, et al., Rational Design of Biological Crystals with Enhanced Physical Properties by Hydrogen Bonding Interactions, Research (2023)

11367 Jianxun Zhang, Quan Zhu, Jun Li, Multiple Pathways for Dissociative Adsorption of SiCl4 on the Si(100)-c(4×2) Surface, Symmetry, 15, 213 (2023)

11368 Asif Ahmad, Suvam Saha, Mohammad Zafar, et al., Synthesis and Structures of Facial and Meridional Stereoisomers of κ2-N,S-Chelated Ruthenium Borate Complexes, Eur. J. Org. Chem. (2023)

11369 Ji Liu, Yuan-Gu Xia, Yang-Wen Wu, et al., Microscopic mechanism for the effect of potassium on heterogeneous NO–char(N) interaction: A theoretical account, Fuel Proc. Technol., 242, 107657 (2023)

11370 Yixin Ma, Yajuan Qu, Yaojin ji, et al., Structure-activity relationship and experimental study of organic solvents and deep eutectic solvents in separation of cyclohexane-ethyl acetate, J. Mol. Liq. (2023)

11371 Ling Zheng, Jinfeng Zhong, Xiong Liu, et al., Physicochemical properties and intermolecular interactions of a novel diacylglycerol oil oleogel made with ethyl cellulose as affected by γ-oryzanol, Food Hydrocolloids (2023)

11372 Xiao-Wei Guo, Zhen-Qing Yu, Junmin Xi, et al., Isolation and Identification of Novel Antioxidant Polyketides from an Endophytic Fungus Ophiobolus cirsii LZU-1509, J. Agric. Food Chem. (2023)

11373 Mariusz Michalczyk, Beata Kizior, Wiktor Zierkiewicz, Steve Scheiner, Factors contributing to halogen bond strength and stretch or contraction of internal covalent bond, Phys. Chem. Chem. Phys. (2023)

11374 Hitler Louis, Chioma M. Chima, Ismail O. Amodu, et al., Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X), ChemistrySelect (2023)

11375 Dan Jia, Wangli Miao, Yuefan Rui, et al., Thyroid hormone transporters binding affinity of methoxypoly chlorinated biphenyls: Insights from molecular simulations and fluorescence competitive binding experiment, Int. J. Biol. Macromol. (2023)

11376 Krishnayan Basuroy, Jose de J. Velazquez-Garcia, Darina Storozhuk, et al., Axial vs. Equatorial: Capturing the Intramolecular Charge Transfer State Geometry in Conformational Polymorphic Crystals of a Donor-Bridge-Acceptor Dyad in Nanosecond-time-scale., J. Chem. Phys. (2023)

11377 H. Wang, W. X. Wu, W. J. Jin, Cocrystals assembled from iodo­perfluoro­benzene and flexible NTPO via halogen and π-hole bonds, Acta Cryst., C79 (2023)

11378 Zhuyu Sun, Luxiang Zhu, Yujia Liu, et al., Degradation of 1,3,6,8-tetrabromocarbazole by sulfidated zero-valent iron activated peroxydisulfate: Mechanistic insight and transformation pathways, Chem. Eng. J., 458, 141439 (2023)

11379 Mikhail A. Kinzhalov, Daniil M. Ivanov, Anastasia V. Shishkina, et al., Halogen Bonding between Metal-bound I3– and Unbound I2: The Trapped I2···I3– Intermediate in the Controlled Assembly of Copper(I)-based Polyiodides, Inorg. Chem. Front. (2023)

11380 Thomas Duhamel, Simone Scaringi, Baptiste Leforestier, et al., Assisted Tandem Pd Catalysis Enables Regiodivergent Heck Arylation of Transiently Generated Substituted Enol Ethers, JACS Au (2023)

11381 Avni Berisha, Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster, Sci. Rep., 13, 752 (2023)

11382 Yixin Ma, Yajuan Qu, Yaojin ji, et al., Structure-activity relationship and experimental study of organic solvents and deep eutectic solvents in separation of cyclohexane-ethyl acetate, J. Mol. Liq. (2023)

11383 Xiaohan Yu, Yuhang Hu, Jinya Li, Li Wang, Insight into the role of [C2C1mim][OAc] and AgNO3 in the reaction of propargylic alcohols, CO2, and 2-aminoethanols, Mol. Catal., 537, 112909 (2023)

11384 ShiQuan Wu, LiMin Lu, Li Li, et al., Density functional studies of probucol excited states and spectral properties, Eur. Phys. J. D, 77, 10 (2023)

11385 Beata Kizior, Mariusz Michalczyk, Jarosław J. Panek, et al., Unraveling the Nature of Hydrogen Bonds of “Proton Sponges” Based on Car-Parrinello and Metadynamics Approaches, Int. J. Mol. Sci., 24, 1542 (2023)

11386 Tianjiang Sun, Weijia Zhang, Qingshun Nian, Zhanliang Tao, Molecular Engineering Design for High-Performance Aqueous Zinc-Organic Battery, Nano-Micro Lett., 15, 36 (2023)

11387 Elaheh Hosseinzadeh, Alireza Foroumadi, Loghman Firoozpour, A DFT study on the transition metal doped BN and AlN nanocages as a drug delivery vehicle for the cladribine drug, J. Mol. Liq. (2023)

11388 Zhaolong He, Jiuyan Li, Di Liu, et al., Performance enhancement in thermally activated delayed fluorescence emitters by multi-fold layout, Dyes Pigments (2023)

11389 Kainat Atiq, Muhammad Adnan, Shabbir Muhammad, et al., Fused ring pyrrolo[3,2-b]pyrrole-based tilde-shaped acceptor molecules for highly efficient organic solar cells, J. Phys. Chem. Solids (2023)

11390 Lifan Zeng, Zece Zhu, Ruiqi Mo, et al., Luminescence lifetime tuning of non-conjugated organic clusters through external heavy-atom effect for smartphone-based time-resolved imaging, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

11391 Shi Quan Wu, Li Li, Qi Qi Liang, et al., Density Functional Study of transition metal (Fe,Co,Ni) doped C60 fullerenes as 6-thioguanine delivery system, Appl. Organomet. Chem. (2022) (Multiwfn was not properly cited!)

11392 Jiayi Li, Xiujuan Wang, Xinyue Zhang, et al., Stepwise Hydrations of Anhydride Tuned by Hydrogen Bonds: Rotational Study on Maleic Anhydride-(H2O)1-3, Phys. Chem. Chem. Phys. (2023)

11393 R. Sukanya, D. Aruldhas, I. HubertJoe, S. Balachandran, Synthesis, Spectroscopic (FTIR, FT-Raman and UV-Vis), Structural Investigation, Chemical Reactivity, AIM, NBO, NLO, Hirshfeld Analysis of 4-Aminobenzoic Acid Pyrazinoic AcidFull Access, Polycycl. Aromat. Comp. (2023)

11394 Ekeng-Ita I. Emmanuel, Okon E. E. Duke, Hitler Louis, et al., Molecular Modeling of Cu(II), Zn(II), and Hg(II) Metal Complexes of (E)-Benzo[d][1,3-dioxol-6-ylimino)methyl-4-bromophenol Schiffbase as Potential Antibacterial Agent, Chem. Africa (2023)

11395 Lei Jiang, Ning Han, Tingting Luo, et al., Novel supported low-temperature solid molten salt (SMS) anode materials for Li-ion batteries, Chem. Eng. J. (2023)

11396 Yuto Fukasawa, Satoru Nakashima, Investigation of enhanced Am selectivity for Eu in solvent extraction using a BTPhen ligand substituted with halogen, RSC Adv., 13, 2476 (2023)

11397 Vinduja Puthanveedu, T.K. Shameera Ahamed, K. Muraleedharan, Theoretical insights into Zn2+chelated complexes of herbacetin for the application in Alzheimer's disease, Chem. Phys. Impact, 6, 100163 (2023) (Multiwfn was not properly cited!)

11398 Xuyi Zhang, Xun Zhang, Haifeng Zheng, et al., Yttrium Separation by Phosphorylcarboxylic Acid and the Underlying Tetrad Effect along Lanthanide Unveiled from Different Microscopic Interactions, Fund. Res. (2023)

11399 Daniel Schröder, Peter Kluefers, Bonding in PdCl(NO) and Related Nitrosylmetal Species of the Enemark–Feltham {MNO}10 Type, ZAAC (2023)

11400 Ernest C. Agwamba, Hitler Louis, Bartholomew B. Isang, et al., Pristine fullerene (C24) metals (Mo, Fe, Au) engineered nanostructured materials as an efficient electro-catalyst for hydrogen evolution reaction (HER): A density functional theory (DFT) study, Mater. Chem. Phys. (2023)

11401 S. Abdel Aal, Aziza K. Alfuhaidi, Enhanced hydrogen storage performance of Li and Co functionalized h-GaN nanosheets: DFT study, J. Mol. Graph. Model. (2023)

11402 Hitler Louis, Goodness J. Ogunwale, Ernest C. Agwamba, et al., Spectroscopic, structural, and intermolecular interactions of 4-(2‑hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers, J. Mol. Struct. (2023)

11403 Yilong Zhu, Junnan Hao, Yan Huang, Yan Jiao, A New Insight of Anti-Solvent Electrolytes for Aqueous Zinc-Ion Batteries by Molecular Modeling, Small (2023)

11404 Yu Wang, Huang Wu, Leighton O. Jones, et al., Color-Tunable Upconversion-Emission Switch Based on Cocrystal-to-Cocrystal Transformation, J. Am. Chem. Soc. (2023)


11406 Chunjian Tan, Shaogang Wang, Huiru Yang, et al., Understanding the interaction of nucleotides with UVC light: an insight from quantum chemical calculation-based findings, Phys. Chem. Chem. Phys. (2023)

11407 Xin-bo Yang, Chen-hui Jia, Xiang-yan Miao, et al., Synthesis and characterization of potential polycyclic energetic materials using bicyclic triazole and azetidine structures as building blocks, RSC Adv., 13, 2600 (2023)

11408 Yuling Zhang, Hongwei Ren, Hasmerya Maarof, et al., The Effect of Water Content on Lignin Solubilization in Deep Eutectic Solvents, J. Mol. Liq. (2023)

11409 Wei Liu, Xinli Wang, Renfu Li, et al., The location of benzothiazole on the skeleton of rofecoxib defines an AIEgen and its potential application as multifunctional materials, J. Mol. Struct. (2023)

11410 G. Thilagavathi, R. Jayachitra, A. Kanagavalli, et al., (E)-4-((4-chlorobenzylidene)amino)-N-(thiazole-2yl) benzenesulfonamide: Synthesis, characterization and electronic structure theory and docking studies, J. Ind. Chem. Soc., 100, 100910 (2023)

11411 Serigne Fallou Pouye, Sylvain Bernes, Lamine Yaffa, et al., Synthesis and topology analysis of chloridotriphenyl(triphenyl phosphate-jO)tin(IV), Acta Cryst., E79 (2023)

11412 Milan Kumar Bisai, V. S. Ajithkumar, K. Vipin Raj, et al., A zwitterionic disilanylium from an unsymmetric disilene, Chem. Commun. (2023) (Multiwfn was not properly cited!)

11413 Adanna D. Nwagu, Hitler Louis, Henry O. Edet, et al., Computational study on nickel doped encapsulated Mg, K, Ca on pristine C24 nanocage for gas sensing applications, Mater. Sci. Semicond. Proc., 157, 107334 (2023) (Multiwfn was not properly cited!)

11414 K. Vedhapriya, G. Balaji, B. Dhiyaneshwari, et al., Effect of green solvents, molecular structure and topological studies on 4-amino-1-β-d-ribofuranosyl-1,3,5 triazin-2(1H)-one - anti-blood cancer agent, J. Ind. Chem. Soc. (2023)

11415 Xuqin Liu, Lina Hao, Renfa Zhang, et al., Synthesis and thermal stability of a novel polyfunctional pyridine-based derivative featuring amino, nitro, and guanidine groups, Can. J. Chem. (2023)

11416 Bingze Wu, Hao Su, Aoyuan Cheng, et al., The El-Sayed’s rule analogy enables long-lived room temperature phosphorescence in twisted biphenyls, Cell Rep. Phys. Sci. (2023)

11417 Yuanying Liu, Huanxia Cui, Kehui Wei, et al., A new Schiff base derived from 5-(thiophene-2-yl)oxazole as “off-on-off” fluorescence sensor for monitoring indium and ferric ions sequentially and its application, Spectrochim. Acta A (2023)

11418 Masato Nakaya, Takuya Kawai, Shinta Watanabe, Jun Onoea, Micro/macroscopic and density functional studies of the interactions between Molybdenum Trioxide and C60molecule, J. Chem. Phys. (2023)

11419 Kangkan Sarmah, Siddhartha Kumar Purkayastha, Amlan Jyoti Kalita, Ankur Kanti Guha, In Silico Study of Selective Adsorption and Separation of CO2 from Flue Gas Mixture (CH4, CO2, N2) by ZnLi5+ Cluster, Phys. Chem. Chem. Phys. (2023)

11420 Qian Gao, Yu-Hang Li, De-Zhan Chen, Jian-Biao Liu, Exploration of Ligand-Centered Hydride Transfer in La/Y-Catalyzed Deoxygenative Reduction of Tertiary Amides with Pinacolborane, Inorg. Chem. (2023)

11421 Mohsen Tamtaji, Qiuming Peng, Tongchao Liu, et al., Non-bonding Interaction of Dual Atom Catalysts for Enhanced Oxygen Reduction Reaction, Nano Energy (2023)

11422 Yuan Wang, Yi-Hui Qian, Ming-Huang Hong, et al., Preparation, characterization, and crystal structures of novel sophocarpine salts with improvements on stability and solubility, J. Mol. Struct., 1279, 134992 (2023)

11423 Hongyan Mu, Hui Li, Chaofan Sun, et al., Different competition mechanism between ESPT and TICT process regulated by protic and aprotic solvent in DHP, J. Mol. Liq. (2023)

11424 Mengjiao Guan, Dengfeng Yang, Qing Li, et al., Desalination behavior of composite membrane with petal shaped pore—formed by superimposition of covalent organic framework with large aperture difference, Appl. Surf. Sci. (2023)

11425 Hai-Yuan Chi, Xiao-Xia Zhou, Min-Rong Wu, et al., Regulating the reaction pathway of nZVI to improve the decontamination performance through magnetic spatial confinement effect, J. Hazard. Mater., 447, 130799 (2023)

11426 Yaser Balmohammadi, Simon Grabowsky, Arsenic-Involving Intermolecular Interactions in Crystal Structures: The Dualistic Behavior of As(III) as Electron-Pair Donor and Acceptor, Cryst. Growth Des. (2023)

11427 Muhammad Da’i, Maryati, Arifah Sri Wahyuni, et al., Vitamin-B3 Adsorption by a Ti-Doped Graphene, Biointerf. Res. Appl. Chem., 13, 482 (2023)

11428 Honggang Shi, Zeping Lu, Huajin Xu, et al., Selective and Efficient Synthesis of Pine Sterol Esters Catalyzed by Deep Eutectic Solvent, Molecules, 28, 993 (2023)

11429 Wen Yu, Yiyang Bo, Yiling Luo, et al., Enhancing effect of choline chloride-based deep eutectic solvents with polyols on the aqueous solubility of curcumin–insight from experiment and theoretical calculation, Chin. J. Chem. Eng. (2022)

11430 Xiang-Zhao Zhu, Hong-Dan Hu, Songhua Chen, et al., Nonlinear Properties of Benzothiadiazole-based Intramolecular Charge-Transfer Compounds, New J. Chem. (2023)

11431 Chengping Zhang, Tongyun Zhang, Hengdao Quan, Bifunctional solvent-driven hydrodechlorination of 1,2-dichlorohexafluorocyclopentene and mechanism study, J. Fluorine Chem., 266, 110091 (2023)

11432 Ying Tu, Keke Chai, Junjie Wu, et al., A rational design to improve selective imaging of tau aggregates by constructing side substitution on N,N-dimethylaniline/quinoxaline D-π-A fluorescent probe, Sens. Actuat. B, 380, 133406 (2023) (Multiwfn was not properly cited!)

11433 Rubarani P. Gangadharan, A. Saral, R. Niranjana Devi, et al., Experimental spectral investigations for structural, electronic, topological properties and molecular docking studies of 2-cyclohexylidene hydrazine carbaxamide, J. Ind. Chem. Soc., 100, 100902 (2023)

11434 Xianju Yan, Jianan Xue, Yue Wang, Synthesis and Theoretical and Photophysical Study on a Series of Neutral Ruthenium(II) Complexes with Donor–Metal–Accepter Configuration, Inorg. Chem. (2023)

11435 Zhaofeng Yang, Zhenzhu Cao, Lin Cheng, et al., Theoretical study on the influence of the extra N in transition metal-N4 embedded graphene as efficient CO2 reduction catalysts, Appl. Surf. Sci., 616, 156494 (2023)

11436 Hao Peng, Yulin Xu, Changjiang Zhou, et al., Donor Extension on Spiro-Acridine Enables Highly Efficient TADF-OLEDs with Relieved Efficiency Roll-Off, Adv. Funct. Mater. (2023)

11437 Aynur Alizada, Hakan Arslan, Experimental and theoretical studies of a thiourea derivative: 1-(4-Chloro-benzoyl)-3-(2-trifluoromethyl-phenyl)thiourea, J. Mol. Struct. (2023)

11438 Erwin García-Hernández, Pristine and X-doped (X = B, N) phosphorene as platform materials to the removal of phenol: A theoretical insight, J. Mol. Liq., 374, 121280 (2023)

11439 Qian Zhang, Rui Yang, Jie Li, et al., Computational investigations on the 4–cyanopyridine adsorbed on ZnO–graphene oxide nanocomposite toward the efficient performance of surface–enhanced Raman scattering, Diamond Relat. Mater. (2023)

11440 Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, et al., Adsorption of Molnupiravir anti-COVID-19 drug over B12N12 and Al12N12 nanocarriers: a DFT study, J. Biomol. Struct. Dyn. (2023)

11441 Merzaka Mettai, Ismail Daoud, Fouzia Mesli, et al., Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson’s disease with novel scaffold, In Silico Pharmacology, 11, 3 (2023)

11442 Yang Wang, Rongkai Ren, Fang Chen, et al., Molecularly imprinted MOFs-driven carbon nanofiber for sensitive electrochemical detection and targeted electro-Fenton degradation of perfluorooctanoic acid, Sep. Purif. Technol., 310, 123257 (2023)

11443 Ziying Li, Huanzhang Xie, Huifang Shi, et al., Photosensitizers Dispersed on Nanosized Triterpenoid Matrix with Deaggregation-Enhanced Singlet Oxygen Production, ACS Appl. Mater. Interfaces (2023)

11444 Chen Guo, Chong Wang, Stability and hydrogen storage properties of Sc6O8 and Y6O8 cage-like complexes, Int. J. Hyd. Energy (2023)

11445 Cristian Guerra, Leandro Ayarde-Henríquez, Eduardo Chamorro, Adolfo Ensuncho, Uncovering Triradicaloid Structures in S1 Benzene Photochemistry, ChemPhotoChem (2023)

11446 Wei-Sen Xu, Jing Zhu, Yan-Fei Hu, Guang-Fu Ji, Molecular Dynamics Study on the Reaction of RDX Molecule with Si Substrate, ACS Omega (2023)

11447 Angelo Pio Sebaaly, Hugo Dias, Lorraine Christ, et al., Insight into the Varying Reactivity of Different Catalysts for CO2 Cycloaddition into Styrene Oxide: An Experimental and DFT Study, Int. J. Mol. Sci., 24, 2123 (2023)

11448 Haonan Wu, Lu Shen, Li Tian, et al., Excitation of quantum-sized (CuS)n clusters for NIR-II photothermal application: Insights from experiment and DFT calculation, J. Alloys Comp., 941, 169005 (2023)

11449 Huan Niu, Guanghao Qu, Mingru Li, et al., Improved surface flashover voltage of epoxy following polythiourea-assisted coating with high gas adsorption ability, Appl. Surf. Sci. (2023)

11450 M. Vimala, S. Stella Mary, Ahmad Irfan, S. Muthu, Solvent role in molecular structure, thermodynamic quantities, reactions and electronic transitions (TDDFT) on 2-[piperidin-1-yl] phenol, J. Mol. Liq., 375, 121313 (2023)

11451 Xican Li, Xiaojian Ouyang, Ban Chen, et al., Linkage and Stereochemistry Characters of Phenolic Antioxidant Product Formation, J. Agric. Food Chem. (2023) (Multiwfn was not properly cited!)

11452 Yuan Yuan Li, Yan Fei Hu, Qi Lai, et al., Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaBn (n = 1–12) clusters, Mol. Phys. (2023)

11453 A. Suvitha, N. Y. Maharani, Hewa Y. Abdullah, et al., Experimental and theoretical analysis for the structural, FT-IR, NLO, NBO and RDG properties of lindane using DFT technique, AIP Conf. Proceed., 2554, 050001 (2023)

11454 Swaroop Chandra, Nandalal Mahapatra, N. Ramanathan, K. Sundararajan, The influence of N⋯π pnicogen bonding in π-stacked parallel displaced geometry of nitrobenzene dimers: Evidence using matrix isolation infrared spectroscopy and ab initio computations, J. Mol. Struct., 1279, 135022 (2023)

11455 Mengyi Wang, Wenfa Zhou, Yuehua Yuan, et al., Investigation of third-order nonlinear optical properties in two novel ethyne-linked chromophores: Effect of donor-acceptor alternation, Opt. Mater., 136, 113511 (2023) (Multiwfn was not properly cited!)

11456 Panpan Huang, Mengyang Wang, Zixuan Lu, et al., Putrescine accelerates the differentiation of bone marrow derived dendritic cells via inhibiting phosphorylation of STAT3 at Tyr705, Int. Immunopharmacol., 116, 109739 (2023) (Multiwfn was not properly cited!)

11457 Xueli Wang, Junnian Wei, Zhenfeng Xi, Inverse Sandwich Arene-Bridged Titanium Complexes Supported by a Bulky Tridentate [O, P, O] Ligand, Organometallics (2023)

11458 Yunan Zhang, Yujiao Li, Xin Su, et al., Improving the solubility of tetrahydropalmatine by introducing sulfonic acid by forming pharmaceutical salts of tetrahydropalmatine with supramolecular helical structure via CAHBs, Journal of Drug Delivery Science and Technology, 80, 104207 (2023)

11459 Shuai-Ting Yan, Zhen-Chao Long, Xi-Ling Xu, et al., Anion photoelectron spectroscopy and quantum chemical calculations of bimetallic niobium-aluminum clusters NbAln‾/0 (n = 3-12): Identification of half-encapsulated symmetric structure for NbAl12‾, Phys. Chem. Chem. Phys. (2023)

11460 K. Upendranath, Talavara Venkatesh, S.H Sukanya, H. Shanavaz, Facile synthesis and in-vitro cytotoxicity study of some 5-(4-substituted phenyl)-7-hydroxy-9-methyl-2-thioxo-2,3-dihydro-1H-dipyrimido[1,2-a:4′,5′-d]pyrimidin-4(5H)-one derivative and their Optoelectronic, DFT, and LFPs applications, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

11461 Meijin Du, Qikun Pu, Xixi Li, et al., Perfluoroalkyl and polyfluoroalkyl substances (PFAS) adsorbed on microplastics in drinking water: Implications for female exposure, reproductive health risk and its mitigation strategies through in silico methods, J. Cleaner Prod. (2023) (Multiwfn was not properly cited!)

11462 Guijie Zhao, Wei Shi, Hongbin Zhuang, et al., Regulation of ESIPT process based on aromaticity of cyanine dye molecules, J. Lumin., 257, 119735 (2023) (Multiwfn was not properly cited!)

11463 Jinxiang Zuo, Jimin Shen, Jing Kang, et al., B-doped NiFe2Ox based on the activation of peroxymonosulfate for degrading 2,4-dichlorophenoxyacetic acid in water, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

11464 Snehasish Thakur, Wahedur Sk, Rosa M. Gomila, et al., Theoretical insight on the importance of CH···O and NH···O interactions in the crystal packing of a decavanadate synthesized from a simple V(IV) precursor, Inorg. Chim. Acta (2023)

11465 Innocent Benjamin, Hitler Louis, Akaninyene D. Udoikono, et al., Hydrazineylidene-3-oxopropanal derivatives as antiviral agents for treatment of HBV and HCV: Experimental, DFT, and molecular docking studies, Vietnam J. Chem. (2023)

11466 Wei Cao, Exploring the deagglomerating behaviors of selected additives on oxidized asphaltenes using the steered molecular dynamics approach, J. Mol. Liq. (2023)

11467 Yi-lin Wang, Feng-feng Li, Zhe Xiao, et al., Experimental and theoretical studies on the extraction behavior of Cf(III) by NTAamide(C8) ligand and the separation of Cf(III)/Cm(III), RSC Adv., 13, 3781 (2023)

11468 Yuanming Tan, Zhao Chen, Zengren Tao, et al., A Two-Dimensional Porphyrin Coordination Supramolecular Network Cathode for High-performance Aqueous Dual-Ion Battery, Angew. Chem. (2023)

11469 Han Zhang, Jun-Cheng Jiang, Tian-Yi Yan, et al., Thermal hazard risk and decomposition mechanism identification of 1-Hexyl-2,3-dimethylimidazolium nitrate: Combined thermal analysis experiment and DFT emulation, Proc. Safety Environ. Prot. (2023)

11470 Xiaomin Song, Meishan Wang, Yanliang Zhao, et al., Molecular structure and spectroscopic properties of two radicals of C4H2N: a DFT study, J. Mol. Model., 29, 56 (2023)

11471 Galina Polotskaya, Nadezhda Tian, Ilya Faykov, et al., Novel Design of co-Poly(hydrazide imide) and Its Complex with Cu(I) for Membrane Separation of Methanol/Dimethyl Carbonate Mixture, Membranes, 13, 160 (2023)

11472 D.V. Padmaja, H.R. Rajegowda, B.S. Chethan, et al., New thioether-hydrazide based ONS donor Schiff base and its Pd(II) complex: Synthesis, crystal structure, thermal analysis, hirshfeld surface analysis, quantum chemical studies and molecular docking, J. Mol. Struct. (2023)

11473 Yang Liu, Xueping Dang, Shicheng Zhang, et al., Migration detection of six aromatic amines in polyamide food contact materials by HPLC after molecularly imprinted polymer pipette tip solid phase extraction, Food Packag. Shelf Life, 36, 101029 (2023)

11474 Jose L. Trenzado, Cristina Benito, Mert Atilhan, Santiago Aparicio, Hydrophobic Deep Eutectic Solvents Based on Cineole and Organic Acids, J. Mol. Liq. (2023)

11475 Wilfredo Evangelista-Falcón, Clément Denhez, Angélica Baena-Moncada, Miguel Ponce-Vargas, Revisiting the Sweet Taste Receptor T1R2-T1R3 through Molecular Dynamics Simulations Coupled with a Noncovalent Interactions Analysis, J. Phys. Chem. B (2023)

11476 Wanrong Huang, Famin Yu, Yu Zhu, et al., “Z”-Type Tilted Quasi-One-Dimensional Assembly of Actinide-Embedded Coinage Metal Near-Plane Superatoms and Their Optical Properties, Adv. Sci. (2023)

11477 Carlo Gatti, Giovanna Bruno, Chapter 11 - Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry, Advances in Quantum Chemical Topology Beyond QTAIM, 269-333 (2023)

11478 Haofan Yang, Chao Li, Tao Liu, et al., Packing-induced selectivity switching in molecular nanoparticle photocatalysts for hydrogen and hydrogen peroxide production, Nat. Nanotechnol. (2023)

11479 Shiyao Niu, Xiaoqing Wu, Qifeng Hou, et al., Theoretical Kinetic Studies on Thermal Decomposition of Glycerol Trinitrate and Trimethylolethane Trinitrate in the Gas and Liquid Phases, J. Phys. Chem. A (2023)

11480 Hai-bo LI, Wen-xin ZHANG, Ying-hua LI, Wen-gang LIU, Study on Mechanism of Weak Interaction Between Biochar and Phenol Based on Quantum Chemical Calculation, Journal of Northeastern University(Natural Science), 44, 117 (2023)

11481 Divya Bhikharee, Lydia Rhyman, Ponnadurai Ramasami, Computational study of the interaction of the psychoactive amphetamine with 1,2-indanedione and 1,8-diazafluoren-9-one as fingerprinting reagents, RSC Adv., 13, 4077 (2023)

11482 Hanbo Zheng, Yongji Feng, Weijie Lv, et al., Unraveling Weak Interaction of Kinematic Viscosity of Fatty Acid Methyl Esters in Natural Ester Insulating Oils, IEEE Transactions on Dielectrics and Electrical Insulation (2023)

11483 Xinmiao Liu, Li Sheng, Potential of Single Transition Metal Atom Embedded C2N as Efficient Catalysts for N2O Reduction: Theoretical Investigation, Adv. Theory Simulat. (2023)

11484 F.E. Abeng, B.I. Ita, V.C. Anadebe, et al., Multidimensional insight into the corrosion mitigation of clonazepam drug molecule on mild steel in chloride environment: Empirical and computer simulation explorations, Results Eng. (2023)

11485 Yingli Su, Guanlin Song, Yan Shen, et al., Mechanisms and Energetics for Hydrogen Abstraction of Thymine Photosensitized by Benzophenone from Theoretical Principle, Phys. Chem. Chem. Phys. (2023)

11486 Chafia Sobhi, Lynda Merzoud, Souad Bouasla, et al., Understanding the mechanism and regio- and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3,3,3-trifluoro-1-nitroprop-1-ene, within the molecular electron density theory, J. Comput. Chem. (2023)

11487 Dhruva Bhat, L Spoorthy, R Sharanya, et al., Influence of hydroxyl group in stabilizing the Schiff base crystal structure: Crystal structure, computational and molecular docking studies, J. Mol. Struct. (2023)

11488 Nabajyoti Baildya, Sourav Mazumdar, Niranjan Kumar Mridha, et al., Comparative study of the efficiency of silicon carbide, boron nitride and carbon nanotube to deliver cancerous drug, azacitidine: A DFT study, Comput. Biol. Med. (2023)

11489 Tong-fang Jing, Da-xia Zhang, Yao-zhong Zhang, et al., Adsorption behaviour and mechanism of Avermectin-based pesticides in soil driven by H-bonds formed between the compounds and humus, Chem. Eng. J., 459, 141647 (2023)

11490 Qiao-Qiao Yan, XiaoYun Zhao, Ting Zhang, Si-Dian Li, Perfect core-shell octahedral B@B38+, Be@B38, and Zn@B38 with an octa-coordinate center as superatoms following the octet rule, ChemPhysChem (2023)

11491 Sumit Kumar Panja, Sumit Kumar, Weak Intra and Intermolecular Interactions via Aliphatic Hydrogen Bonding in Piperidinium Based Ionic Liquids: Experimental, Topological and Molecular Dynamics Studies, J. Mol. Liq. (2023)

11492 Yachao Wang, Xiaoran Lin, Mei Wang, Xiaojuan Li, Properties of CF3SO2F under the influence of external electric field: A DFT study, Results Phys. (2023)

11493 Shirong Kang, Hongjie Zhu, Linhua Wang, et al., Adjusting hydrophilicity of g-C3N4 based heterojunction photocatalyst through sulfur-impregnation to enhancing degradation effect of tetracycline, Mater. Sci. Semicond. Proc., 158, 107351 (2023)

11494 A. Aathif Basha, F. Liakath Ali Khan, Predhanekar Mohamed Imran, et al., Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies, Polycycl. Aromat. Comp. (2023)

11495 Kapil S. Ingle, Keshab M. Bairagi, Jyoti Swarup Thakur, et al., Synthesis and Structural and Theoretical Analyses of C≡N···I Halogen-Bonded Liquid Crystalline Complexes of 4-Cyano-4′-alkoxy Biphenyl Systems, Cryst. Growth Des. (2023)

11496 Zeinab Hezarkhani, Paria-Sadat Saei, Alireza Sabri, et al., Metal and nitrogen co-doped carbon dots in the sensitized solar cells, Appl. Organomet. Chem. (2023)

11497 Qiang Peng, Tao Xiong, Fangling Ji, Jun Ren, Lingyun Jia, Reduction-Activatable Fluorogenic Nanobody for Targeted and Low-Background Bioimaging, Anal. Chem. (2023)

11498 Xuan Zheng, Nairong Yang, Yanjun Hou, Kaicong Cai, Dissecting amide-I vibrations in histidine dipeptide, Spectrochim. Acta A (2023)

11499 Aikebaier Jumai, Guo-An Zou, Ge-yu Liu, Haji Akber Aisa, Pyrrolizidine alkaloids from Jacobaea vulgaris Gaertn and theoretical studies on intramolecular interactions, Nat. Prod. Res. (2023)

11500 Ranran Pei, Yulin Xu, Jingsheng Miao, et al., A Tetrahedral Bisacridine Donor Enables Fast Radiative Decay in Thermally Activated Delayed Fluorescence Emitter, Angew. Chem. (2023)

11501 Wenqian Zhao, Richie Yang, Shengfu Yang, Kan Zhang, Experimental and computational investigations on ring-opening polymerization mechanisms of amide-functional benzoxazines, Macromol. Res. (2023) (Multiwfn was not properly cited!)

11502 K.V.S. Mani Chandrika, Prathyusha V, Is chitin a promising hydrogen storage material? A thorough quantum mechanical study, Int. J. Hyd. Energy (2023)

11503 Meryem Alp, Senay Yurdakul, Experimental and Theoretical Vibrational Spectroscopic, Quantum Chemical Analysis, and Electronic Properties Investigations of Novel Ruthenium Complexes (RuLCl2.2H2O; L: 4,4´-Dimethoxy-2,2´-Bipyridine, 4,4´-Dimethyl-2,2´-Bipyridine), Polyhedron (2023)

11504 Abdulrahman Allangawi, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood, First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction, Int. J. Hyd. Energy (2023)

11505 Kaixin Li, Zhanghao Chen, Xin Jin, et al., Electronic manipulating in hydrated electron simulation of the carbon-halogen bond reductive cleavage, ResearchSquare (2023)

11506 Chengmin Gui, Guoxuan Li, Minghao Song, Zhigang Lei, Absorption of dichloromethane in deep eutectic solvents: Experimental and computational thermodynamics, Sep. Purif. Technol. (2023)

11507 Fan Xie, Wenhao Sun, Pablo Pinacho, Melanie Schnell, CO2 Aggregation on Monoethanolamine: Observation from Rotational Spectroscopy, Angew. Chem. (2023)

11508 Jiayu Dai, Ling Zhou, Wenchao Yang, et al., Assembly Rules and Dehydration Mechanism of an Unconventional Hydrate: On the Complexity of the Hydrates of Creatine Phosphate Sodium, Cryst. Growth Des. (2023)

11509 Xia-Ping Lei, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Substitution Effect of Phenanthroline Derivatives on Am(III)/Eu(III) Separation, Inorg. Chem. (2023)

11510 Zouaoui Setifi, N´estor Cubill´an, Christopher Glidewell, et al., A combined experimental, Hirshfeld surface analysis, and theoretical study on fac-[tri(azido)(tris(2-pyridyl)amine)iron(III)], Polyhedron, 233, 116320 (2023)

11511 Jae moon Lee, Jeong-Min Park, Jun ho Yoon, et al., Enhanced triplet-triplet annihilation upconversion luminescence through conformational restriction based on donor-acceptor-heavy atom molecules, ChemPhotoChem (2023)

11512 Collin N. Muniz, Claire A. Archer, Jack S. Applebaum, et al., Two-Coordinate Coinage Metal Complexesas Solar Photosensitizers, ChemRxiv (2023)

11513 Mohsen Doust Mohammadi, Hitler Louis, Hadi Afaridoon, Ernest C Agwamba, Theoretical study of the interaction of trimethylamine with aluminium nitride nanotube and gallium-doped aluminium nitride nanotube, Bull. Mater. Sci., 46, 22 (2023)

11514 Jinhao Gao, Xiaohan Yang, Zhenjuan Chen, et al., CO2 and Magnetic Dual-Responsive Microspheres That Reversibly and Selectively Capture Target Proteins under Mild Conditions, ACS Appl. Polym. Mater. (2023) (Multiwfn was not properly cited!)

11515 Rui Gao, Zhen Liu, Zeyu Liu, Tongling Liang, et al., Open-Cage Fullerene as a Selective Molecular Trap for LiF/[BeF]+, Angew. Chem. (2023)

11516 Yang Liu, Wangchang Li, Peiying Li, et al., Theoretical exploration of noncovalent interactions in Sc2C2@C2n (n = 40, 41, and 42)⊂[12]CPP, PF[12]CPP, RSC Adv., 13, 4553 (2023)

11517 Chunlin Xu, Dong Wang, Molecular Descriptor and Criterion for Efficient N-Doping of Organic Semiconductors, ChemRxiv (2023)

11518 Jia Gao, Li Chen, Wendong Xing, et al., “Nanomagnet-inspired” design on molecularly imprinted nanofiber membrane: Mechanisms for improved transport selectivity of sufficient specific sites, J. Membrane Sci. (2023)

11519 Renfa Zhang, Meihua Zhao, Wenxin Xia, et al., Regulation of external electric field on sensitivity of ICM energetic materials, J. Mol. Model., 29, 62 (2023)

11520 Serap Senturk Dalgic, Zaid H. Al-Sawaff, Seyfettin Dalgic, Fatma Kandemirli, A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection, Mater. Sci. Semicond. Proc., 158, 107360 (2023)

11521 Zhimin Gong, Jiahao Wang, Shuai Shao, et al., H2O2 activation over Cu-Schiff bases nanozyme for the removal of amlodipine: Kinetics, mechanism and toxicity evaluation, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

11522 Pretam Kumar, Tahira Firdoos, Rosa M. Gomila, et al., Experimental and Theoretical Study of Tetrel Bonding and Noncovalent Interactions in Hemidirected Lead(II) Phosphorodithioates: An Implication on Crystal Engineering, Cryst. Growth Des. (2023)

11523 Azido azole-1,3,4-triazine fused energetic materials: A bioinspired strategy for tuning thermal stability and sensitivity of metal-free primary explosives via hierarchical hydrogen-bond self-assembly, Chem. Eng. J., 459, 141689 (2023)

11524 Chaogan Liu, Fangfang Xiao, Yushu Li, et al., Intermolecular through-space charge transfer enabled by bicomponent assembly for ultrasensitive detection of synthetic cannabinoid JWH-018, Aggregate (2023)

11525 Renato Pereira Orenha, Saulo Samuel Pereira Furtado, Giovanni Finoto Caramori, et al., Anion recognition using enhanced halogen bonding through intramolecular hydrogen bonds – a computational insight, New J. Chem. (2023)

11526 Huanhuan Du, Guocai Tian, The effect of alkyl chain length on imidazole chloroaluminate ionic liquid/Pt(1 1 1) interface and aluminum deposition: A DFT-D3 study, Chem. Phys., 568, 111842 (2023)

11527 Wenxuan Bai, Jinxiang Chen, Fen Liu, et al., Effect of aprotic solvents on physicochemical properties and ferric ion oxidation activity of iron-based ionic liquid, Phys. Chem. Chem. Phys. (2023)

11528 Highly reinforce the interface stability using 2-Phenyl-1H-imidazole-1-sulfonate electrolyte additive to enhance the high temperature performance of LiNi0.8Co0.1Mn0.1O2/graphite batteries, J. Energy Chem. (2023)

11529 Gen Lu, Kang Ou, Yiwen Jing, et al., The Structural Basis of African Swine Fever Virus pS273R Protease Binding to E64 through Molecular Dynamics Simulations, Molecules, 28, 1435 (2023)

11530 David W. Kastner, Aditya Nandy, Rimsha Mehmood, Heather J. Kulik, Mechanistic Insights into Substrate Positioning That Distinguish Non-heme Fe(II)/α-Ketoglutarate-Dependent Halogenases and Hydroxylases, ACS Catal., 13, 2489 (2023)

11531 M.J. Saadh, A.H. Amin, S. Farhadiyan, et al., Sensing functions of an iron-doped boron nitride nanocone towards acetaminophen and its thio/thiol analogs: A DFT outlook, Diamond Relat. Mater. (2023)

11532 Lijun Sun, Xingyu Gu, Dongliang Hu, et al., Anti-aging mechanism and rheological properties of lignin, quercetin, and gallic acid as antioxidants in asphalt, Constr. Build. Mater., 369, 130560 (2023)

11533 Xin-Guan Tan, Xue-Feng Liu, Xin Li, et al., Exploring the Unbinding Mechanism of Drugs from SERT via Molecular Dynamics Simulation and its Implication in Antidepressants, Preprints (2023)

11534 Jie Lin, Dinghu Zhang, Jian Yu, et al., Amorphous Nitrogen-Doped Carbon Nanocages with Excellent SERS Sensitivity and Stability for Accurate Identification of Tumor Cells, Anal. Chem. (2023)

11535 Huafa Liang, Kungang Chai, Fang Shen, et al., Methylthiazole Schiff base functionalized SBA-15 for high-performance Pb(Ⅱ) capture and separation, Microporous Mesoporous Mater. (2023)

11536 Daniel Santibañez, Fernando Mendizabal, Understanding lead and mercury adsorption by post-synthetically modified linkers in UiO-66 MOF. A computational theoretical study, Mol. Simulat. (2023)

11537 Chuangye Lu, Da Zhu, Yan Su, et al., Linear Conjugated Coordination Polymers for Electrocatalytic Oxygen Evolution Reaction, Small (2023)

11538 X. Wang, W.L. Xu, Y.Y. Li, et al., In-depth unveiling the interfacial adsorption mechanism of triazine derivatives as corrosion inhibitors for carbon steel in carbon dioxide saturated oilfield produced water, J. Coll. Interf. Sci. (2023)

11539 Hui Yu, Chuanqi Geng, Xinyu Li, et al., Highly selective extraction of aromatics from aliphatics using an N-methylpyrrolidone-based protic ionic liquid, Can. J. Chem. Eng. (2023)

11540 Qingfang Mu, Kai Zhang, Huanling Liu, et al., The role of halogen effects and cyclic imide groups in constructing red and near-infrared room temperature phosphorescence molecules: Theoretical perspective and molecular design, Phys. Chem. Chem. Phys. (2023) (Multiwfn was not properly cited!)

11541 Swapan Sinha, Santanab Giri, Arindam Chakraborty, Exploring an intermolecular Ge/B frustrated Lewis pair from a multicentre Zintl Lewis base, Theor. Chem. Acc., 142, 21 (2023)

11542 SheikRameeza Begum, DasariJagadeeswara Rao, Kothagorla Venkata Raghava Rao, et al., Spectral Characterization and Quantum Mechanical Studies of 5-Amino-2-(6-(2-Hydroxyethyl)-3-Oxononyl) Cyclohex-2-Enone Isolated from a Marine Algae, Biointerf. Res. Appl. Chem., 13, 413 (2023)

11543 Katarzyna M. Krupka, Sylwia Banach, Michał Pocheć, et al., Making and Breaking—Insight into the Symmetry of Salen Analogues, Symmetry, 15, 424 (2023)

11544 Tianshi Zhang, Jiguang Li, Baiyi Zu, Xincun Dou, Multi-Hydration Induced Zwitterionic Hydrogel with Open Environment Stability for Chemical Sensing, Adv. Sens. Res. (2023)

11545 Colton T. Calvert, Elijah G. Schnitzler, Light Absorption by Cinnamaldehyde Constituents of Biomass Burning Organic Aerosol Modeled Using Time-Dependent Density Functional Theory, ACS Earth Space Chem. (2023)

11546 Samira Sedighi Zadeh, Ali Ebrahimi, Asiyeh Shahraki, The impact of π-π stacking interactions on photo-physical properties of hydroxyanthraquinones, Spectrochim. Acta A, 292, 122453 (2023)

11547 Ziying Zhang, Weiye Qiao, Meinlin Zhu, et al., The Interaction between Nucleotide Bases and Nano Carbon: The Dimension Dominates, Surf. Interf. (2023)

11548 Danting Li, Yadong Wei, Yangyang Hu, et al., Electronic Structures and NLO Properties of a Series of TMDs Lateral-Core–Shell Heterostructures Quantum Dots, Adv. Theory Simulat. (2023)

11549 Daniel Rauber, Frederik Philippi, Julian Becker, et al., Anion and Ether Group Influence in Protic Guanidinium Ionic Liquids, Phys. Chem. Chem. Phys. (2023)

11550 Muhammad Da'i, Arifah Sri Wahyuni, Erindyah Retno Wikantyasning, et al., Insights into the Delivery of Hydrea Anticancer Drug by the Assistance of an Oxidized Silicon Carbide Nanocage, Biointerf. Res. Appl. Chem., 13, 497 (2023)

11551 Muhammad Da'i, Erindyah Retno Wikantyasning, Maryati, et al., A Titanium-Enhanced Boron Nitride Fullerene for the Drug Delivery of 5-Fluorouracil Anticancer: DFT Study, Res. Appl. Chem., 13, 434 (2023)

11552 Deli Li, Jiaji Yang, Jiting Chen, et al., Efficient narrowband green OLEDs with TADF sensitizers combining multiple charge-transfer pathways, Mater. Chem. Front. (2023)

11553 Eiji Yamamoto, Kaoru Kobayashi, Kodai Wakafuji, et al., Theoretical Mechanistic Investigation of the Dynamic Kinetic Resolution of N-Protected Amino Acid Esters using Phase-Transfer Catalysts, J. Org. Chem. (2023)

11554 Xiaochen Qi, Na Liu, Zhongen Tang, et al., Quantitative structure–activity relationship models for predicting apparent rate constants of organic compounds with ferrate (VI), Sci. Total Environ., 871, 162043 (2023)

11555 Chongchong Liu, Peifang Wang, Peilin Huang, et al., Photo-induced heterogeneous regeneration of Fe(Ⅱ) in Fenton reaction for efficient polycyclic antibiotics removal and in-depth charge transfer mechanism, J. Coll. Interf. Sci. (2023)

11556 Leiqian Zhang, Jiajia Huang, Hele Guo, et al., Tuning Ion Transport at the Anode-Electrolyte Interface via a Sulfonate-Rich Ion-Exchange Layer for Durable Zinc-Iodine Batteries, Adv. Energy Mater. (2023)

11557 Qiaozhuo Wu, Sean A. C. McDowell, Qingzhong Li, Single-electron spodium bonds: Substituent effects, Appl. Organomet. Chem. (2023)

11558 Xiang Wang, Jinchang Yin, Lu Shen, et al., Luminescence properties and excitation behavior of ICG-conjugated nanoparticles for optical theranostics, Opt. Mater., 137, 113541 (2023)

11559 Ganesan Paramasivam, Sangaraju Sambasivam, Mahesh Kumar Ravva, Modulating the strength of acceptor in D-A-D type hole transport materials for efficient inverted perovskite solar cells, Chem. Phys., 568, 111847 (2023)

11560 Wen Cheng, Ning Duan, Linhua Jiang, et al., The characteristics of ultraviolet absorption and electronic excitation of sulfate at high concentrations, Spectrochim. Acta A, 293, 122455 (2023)

11561 Tao Tang, Haomin Huang, Jing Hu, et al., Discovery of novel anti-cyanobacterial allelochemicals by multi-conformational QSAR approach, Aquatic Toxicology, 256, 106420 (2023)

11562 Ahmet Kose, M. Ferdi Fellah, A DFT study of hydrogen adsorption on Pt modified carbon nanocone structures: Effects of modification and inclination of angles, Int. J. Hyd. Energy (2023)

11563 Numan Yuksel, Ahmet Kose, Derya Düzenli, M. Ferdi Fellah, Hydrogen molecule adsorption and sensing on lanthanide (La) doped/decorated carbon nanotube and graphene structures, Journal of Vacuum Science & Technology A, 41, 023202 (2023)

11564 Ehsan Ullah Rashid, N. M. A. Hadia, Ahmed M. Shawky, et al., Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential, RSC Adv., 13, 4641 (2023)

11565 Mengdi Guo, Shaodong Zhou, Xiaoyan Sun, Room-Temperature Conversion of Methane to Methanediol by [FeO2]+, J. Phys. Chem. Lett., 14, 1633 (2023)

11566 Hui Dong, Yiwei Feng, Yuxiang Bu, Electron Presolvation in Tetrahydrofuran-Incorporated Supramolecular Sodium Entities, J. Phys. Chem. A (2023)

11567 Si-Han Zhou, Wen-Hui Liao, Yun Yang, et al., (8-Hydroxyquinoline) Gallium(III) Complex with High Antineoplastic Efficacy for Treating Colon Cancer via Multiple Mechanisms, ACS Omega (2023)

11568 Pratibha Agarwal, Akhilesh Kumar, Indresh Verma, et al., Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand: Theoretical and Experimental Insights, Polycycl. Aromat. Comp. (2023)

11569 Hongxiang Li, Yun Li, Changbin Wang, et al., Improved degradation of iohexol using electro-enhanced activation of persulfate by a CuxO-loaded carbon felt with carbon nanotubes as an interlayer, Sep. Purif. Technol. (2023)

11570 Shuaijie Jiang, Qing Lang, Yuangang Xu, et al., Theoretical exploration of polynitrogen compounds N6, N8, N10, and N6 ions based on N3− and cyclo-N5−, J. Energ. Mater. (2023)

11571 Jinrui Zhang, Jie Yin, Wendi Fu, et al., Highly efficient extractive desulfurization by specific functionalized porous ionic liquids via C-H···π interactions, Fuel Proc. Technol., 243, 107687 (2023)

11572 Xinyue Wang, Hongxiang Wang, Meixia Zhang, et al., Charge-Separated States Determined Photoinduced Electron Transfer Efficiency in a D-D-A System in an External Electric Field, J. Phys. Chem. C (2023)

11573 Shuichi Nakamura, Masato Kibe, Tsunayoshi Takehara, Takeyuki Suzuki, Direct Catalytic Enantioselective Reaction of α-Isocyanoacetonitriles with Ketimines Using Cinchona Alkaloid Amide–Cu(II) Catalysts, Org. Lett. (2023)

11574 Mengmeng Bai, Zuo Li, Mingxia Shi, et al., Reconstructed Cd(0001) Surface Induced by Adsorption of Triphenyl Bismuth, Coatings, 13, 394 (2023)

11575 Tingwei Wang, Zu-Jia Lu, Zhenxin Yi, et al., Preparation of Multi-functional Type Coordination Compounds: Spanning the quantitative restriction of Oxidizing Groups, Inorg. Chem. Front. (2023)

11576 Brian S. Daniels, Xintong Hou, Stephanie A. Corio, et al., Copper-Phosphido Catalysis: Enantioselective Coupling of Phosphines and Cyclopropenes, ChemRxiv (2023)

11577 Yifan Zhang, Xianwei Hu, Fengguo Liu, et al., Experimental and quantum chemical investigations on the generation mechanism of Al-V intermediate alloy by aluminothermic reduction of NaVO3, J. Alloys Compd. (2023)

11578 Gholamreza Jafari, Heidar Raissi, Ali Saberinasab, Samaneh Pasban, Phosphatidylcholine in the tear film of the eye: Enhanced topical delivery of fluorometholone to the eye, Inorg. Chem. Commun., 150, 110506 (2023)

11579 Zeqi Wang, Yidan Wu, Zidan Cao, et al., Absorption of ethylene dichloride with imidazolium-based ionic liquids, J. Mol. Liq. (2023)

11580 Yu Zhou, Peng Luo, Li-Jun Xu, et al., A new fan-like adaptive porous organic cage for the structure determination of liquid perfume molecules, Org. Chem. Front. (2023)

11581 Jing Ge, Xue-Dong Zhang, Yue Peng, Xi-Lin Bai, Unraveling the effect of solvents on the excited state dynamics of C540A by experimental and theoretical study, RSC Adv., 13, 4924 (2023)

11582 Xia Wu, Ying Gao, Weijie Chi, et al., Molecular design of dual-emission rhodamine analogs,
Mater. Chem. Front. (2023)

11583 Li Cui, Yuheng Fan, Jin Kang, et al., Novel Class of Crown Ether Functionalized Ionic Liquids with multiple binding sites for Efficient Separation of Lithium Isotopes, J. Mol. Liq. (2023)

11584 Fengqi Liu, Yonggang Jiang, Fei Peng, et al., Fiber-Reinforced Alumina-Carbon Core-Shell Aerogel Composite with Heat-Induced Gradient Structure for Thermal Protection up to 1800 ℃, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

11585 Snehasish Thakur, Sk Wahedur, Rosa M. Gomila, et al., A combined experimental and theoretical study of covalent vs noncovalent dimer formation in vanadium(V) complexes with Schiff base ligands, Polyhedron (2023)

11586 Cui Yu, Yueqian Sang, Yao Li, Xiaosong Xue, Theoretical Study on the Origin of Abnormal Regioselectivity in Ring-Opening Reaction of Hexafluoropropylene Oxide, Molecules, 28, 1669 (2023)

11587 Qian Yi, Xiaoyu Hao, Xinnong Li, et al., Effect of TiO2 nanoparticles on the mass transfer process of absorption of toluene: experimental investigation and molecular dynamics simulation, J. Environ. Chem. Eng. (2023) (Multiwfn was not properly cited!)

11588 Ming Liu, Guoshuai Liu, Penghui Shao, et al., Electrochemical Removal of Ni–EDTA Mediated by Chlorine and Hydroxyl Radicals on BDD Anodes, ACS EST Water (2023)

11589 Yuancheng Qin, Zhenhua Jiang, Yue Guo, et al., Benzotriazole-based structure in porous organic polymer enhancing O2 activation for high-efficient degradation of tetracycline under visible light, Chem. Eng. J., 460, 141810 (2023)

11590 Xiaobin Zhou, Chao Liu, Jie Zhang, et al., Novel 2-amino-2-methyl-1-propanol-based biphasic solvent for energy-efficient carbon dioxide capture using tetraethylenepentamine as a phase change regulator, Fuel, 270, 126930 (2023)

11591 Qianqian Tang, Qing Chen, Mingsong Zhou, Dongjie Yang, Preparation of nano disperse dyes using sulfomethylated lignin: Effects of sulfonic group contents, Int. J. Biol. (2023)

11592 Hejie Qin, Tanjie Zha, Kun Qian, et al., Efficient full dechlorination of chlorinated ethenes on single enzyme-like Co−N4 sites in nitrogen-doped carbons, Appl. Catal. B (2023)

11593 Afef Gannouni, Hitler Louis, Thierry Roisnel, et al., X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C9H15N3)[CdCl4] Hybrid Material against Methicillin-Resistant Staphylococcus aureus (MRSA), Polycycl. Aromat. Comp. (2023)

11594 Jianlin Yan, Ruyue Wang, Zhenyu Zhang, et al., Unveiling the thermodynamic and molecular mechanisms for the separation of diethoxymethane and ethanol azeotrope by deep eutectic solvents, J. Mol. Liq. (2023)

11595 Himabindu Battulaa, Moromi Nath, Sabyashachi Mishra, Subbalakshmi Jayanty, Spirocyclic rhodamine B benzoisothiazole derivative: a multi-stimuli fluorescent switch manifesting ethanol-responsiveness, photo responsiveness, and acidochromism, RSC Adv., 13, 5134 (2023)

11596 Qing-rui Zeng, Zi-ang Jia, Xu Liu, et al., Multi-Interface polarization engineering constructed 1T-2H MoS2 QDs/Y-NaBi(MoO4)2 Multiple heterostructure for high-efficient piezoelectric-photoelectrocatalysis PDE-5i degradation, Appl. Catal. B (2023) (Multiwfn was not properly cited!)

11597 Subrahmanya Prasad Kuntar, Ayan Ghosh, Tapan K. Ghanty, Prediction of Donor-Acceptor Type Novel Noble Gas Complexes in the Triplet Electronic State, Phys. Chem. Chem. Phys. (2023)

11598 Tabe N. Ntui, Hitler Louis, Bartholomew B. Isang, et al., Trapping of dichlorosilane (H2SiCl2) gas by transition metals doped fullerene nanostructured materials, J. Ind. Chem. Soc. (2023) (Multiwfn was not properly cited!)

11599 S Selvakumari, Ahmad Irfan, S Muthu, Solvent –solute interactions, electronic properties, topological and biological explorations of 6-Bromo-7-methylimidazo[1,2-a]pyridine, J. Mol. Liq. (2023)

11600 Guan Zhang, Xinxin Liang, Jin Li, Zongkuan Liu, Heuristic-Based Alkaline Hydrolysis Mechanism of Nitrate Ester (Nitrocellulose Monomer) and Nitroamine (Hexogen) Compounds: Electrostatic Attraction Effect of the Nitro Group, J. Phys. Chem. A (2023)

11601 Yu wang, Rao Chen, Dongmei liu, et al., New functionalized thioxanthone derivatives as Type I photoinitiators for polymerization under UV-Vis LEDs, New J. Chem. (2023)

11602 Gen Li, Arslan Akbar, Lu-Wen Zhang, et al., Exploring durability and environmental impact of cementitious composites modified by fluoroalkyl-silane based additive, Const. Build. Mater., 370, 130665 (2023)

11603 Fen Liu, Wenxuan Bai, Zhiping Gu, et al., Determination of the acidic structure and Lewis activity in an Fe-based ionic liquid with slope analysis of the quantitative pyridine-IR spectrum, New J. Chem. (2023)

11604 Zhan-Yun Zhang, Ding Peng, Lihong Liu, et al., Machine Learning Prediction of Hydration Free Energy with Physically Inspired Descriptors, J. Phys. Chem. Lett., 14, 1877 (2023)

11605 Anjali Ganai, Biswajit Ball, Pranab Sarkar, Modulating the Energetics of C–H Bond Activation in Methane by Utilizing Metalated Porphyrinic Metal–Organic Frameworks, J. Phys. Chem. Lett., 14, 1832 (2023)

11606 Hassan Hashemzadeh, Mohammad Yahya Hanafi-Bojd, Milad Iranshahy, et al., The combination of polyphenols and phospholipids as an efficient platform for delivery of natural products, Sci. Rep., 13, 2501 (2023)

11607 Olga Yu. Vassilyeva, Elena A. Buvaylo, Oksana V. Nesterova, et al., New Low-Dimensional Organic–Inorganic Lead Halide Hybrid Systems Directed by Imidazo[1,5-a]pyridinium-Based Cation or Imines: Synthesis, Structures, Non-Covalent Interactions and Optical Properties, Crystals, 13, 307 (2023)

11608 Juncai Long, Yongkang An, Zhongzhuo Yang, et al., Efficient boron-based electrolytes constructed by anionic and interfacial co-regulation for rechargeable magnesium batteries, Chem. Eng. J., 461, 141901 (2023)

11609 Jiahui Peng, Bin Li, Wenkai Chen, et al., Atomically dispersed nano Au clusters stabilized by Zr on the TS-1 surface: Significant enhancement of catalytic oxidation ability using H2 and O2, Appl. Surf. Sci., 619, 156733 (2023)

11610 Guangrui Liu, Jingyu Zhao, Kairui Xue, et al., Energetics and Ionic–Electronic and Geometric Variabilities of Hydroxylammonium-Based Salts, Cryst. Growth Des. (2023)

11611 Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, et al., Synthesis of Disubstituted Carboxonium Derivatives of Closo-Decaborate Anion [2,6-B10H8O2CC6H5]−: Theoretical and Experimental Study, Molecules, 28, 1757 (2023)

11612 Xiaowen Wu, Samy Boulos, Victoria Syryamina, et al., Interaction of barley β-glucan with food dye molecules – An insight from pulse dipolar EPR spectroscopy, Carbohyd. Polym. (2023)

11613 Qiuyi Huang, Xiaoxian Chen, Wenlang Li, et al., Local dynamics in a hydrogen-bonded organic framework for adaptive guest accommodation with programmable luminescence, Chem (2023)

11614 Tianyu Zheng, Rui Chen, Jingxian Huang, et al., Cross-assembly confined bifunctional catalysis via non-covalent interactions for asymmetric halogenation, Chem (2023)

11615 Xinbo Yang, Nan Li, Yuchuan Li, Siping Pang, Insensitive High-Energy Density Materials Based on Azazole-Rich Rings: 1,2,4-Triazole N-Oxide Derivatives Containing Isomerized Nitro and Amino Groups, Int. J. Mol. Sci., 24, 3918 (2023)

11616 Noureddine Mhadhbi, Souad Dgachi, Ali Ben Ahmed, et al., Vibrational Spectroscopies, Global Reactivity, Molecular Docking, Thermodynamic Properties and Linear and Nonlinear Optical Parameters of Monohydrate Arsonate Salt of 4-Aminopyridine, Chem. Africa (2023)

11617 Sergi Burguera, Rosa M. Gomila, Antonio Bauzá, Antonio Frontera, Square Planar Pt(II) Ion as Electron Donor in Pnictogen Bonding Interactions, Inorganics, 11, 80 (2023)

11618 Huixin Wang, Xiaoou Wang, Meiyan Wang, et al., Degradation and transformation of linear alkyl-benzene sulfonates (LAS) in integrated constructed wetland–microbial fuel cell systems, Chemosphere, 321, 138135 (2023) (Multiwfn was not properly cited!)

11619 Yue Liu, Shukai wang, Yunan Qin, et al., Enhanced TSG stability through co-assembly with C3G: the mechanism behind processing Polygonum multiflorum Thunb with black beans via supramolecular analysis, Food Funct. (2023)

11620 Jing Wang, Xiao-Jun Liu, Dezhan Chen, Jian-Biao Liu, Mechanistic insights into the catalyst-dependent divergent cycloaddition reactions via discrimination between diazo compounds, Org. Chem. Front. (2023)

11621 Yang Wu, Jing-ying Zhu, Jia-wen Bai, et al., The ability of pre-magnetized zero-valent iron for peroxymonosulfate activation to remove ofloxacin, Chem. Eng. J., 461, 141825 (2023)

11622 Chao Lv, Zhen Tong, Shi-Yuan Zhou, et al., Spontaneous local redox reaction to passivate CNTs as lightweight current collector for high energy density lithium ion batteries, J. Energy Chem. (2023) (Multiwfn was not properly cited!)

11623 Xinbo Yang, Nan Li, Yuchuan Li, Siping Pang, Insensitive High-Energy Density Materials Based on Azazole-Rich Rings: 1,2,4-Triazole N-Oxide Derivatives Containing Isomerized Nitro and Amino Groups, Int. J. Mol. Sci., 24, 3918 (2023)

11624 Benduan Cheng, Feng Yang, Jichuan Zhang, et al., Energetic Salts Based on a Bicyclic Nitrogen-Rich Compound with Good Molecular Stability, Cryst. Growth Des. (2023)

11625 Mohammad Vakili, Ramesh Kheirabadi, Mahmood Akbari, et al., Computational studies of chalcogen doped on graphene vs. chalcogen doped on CNT and their role in the catalytic performance of electrochemical CO2 reduction, Mater. Today Commun., 35, 105631 (2023)

11626 Shiyan Chen, Congcong Cao, Ziwen Yu, et al., A dπ-pπ Conjugated System with High Mobility and Strong Emission Simultaneously, Adv. Funct. Mater. (2023)

11627 Lianjun Hu, Guofeng Pan, Qi Chen, et al., Experimental and computational investigation of complexing agents on copper dissolution for chemical mechanical polishing process, Coll. Surf. A, 664, 131142 (2023)

11628 Yongbo Wei, Wei Liu, Zexin Wang, et al., Facile Transformation from Rofecoxib to a New Near-Infrared Lipid Droplet Fluorescent Probe and Its Investigations on AIE Property, Solvatochromism and Mechanochromism, Molecules, 28, 1814 (2023)

11629 Yimeng He, Huiqin Wang, Changwei Ge, Hong Yan, A comprehensive discussion on photophysical properties of dihydropyridines: Experimental and theoretical studies, J. Mol. Struct., 1281, 135167 (2023)

11630 Chenghao Zou, Waqar Ahmad, Linghui Yan, et al., Efficient oxygen reduction using a polymorphic tungsten catalyst, Cell Rep. Phys. Sci. (2023)

11631 Solubility measurement and molecular simulation of unsolvated and solvated estrogen receptor agonist (R)-equol in binary solvents (alcohols + n-heptane) from 273.15 K to 333.15 K, J. Mol. Liq., 376, 121460 (2023)

11632 Xiaoyan Fu, Shaofeng Yuan, Fangwei Yang, et al., Characterization of the interaction between boscalid and tannic acid and its effect on the antioxidant properties of tannic acid, Food Sci. (2023)

11633 Rao Aqil Shehzad, Javed Iqbal, Shaukat Ali, Hafeez Anwar, Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications, J. Mol. Graph. Model. (2023)

11634 Pengbin Lai, Boyang Huang, Xiaodie Deng, et al., A localized high concentration carboxylic ester-based electrolyte for high-voltage and low temperature lithium batteries, Chem. Eng. J., 461, 141904 (2023)

11635 Rabiya Mehandi, Razia Sultana, Saiema Ahmedi, et al., 1,3,4-Oxadiazole derivatives as potential antifungal agents: Synthesis, characterization, Ct-DNA binding, molecular docking, and TD-DFT studies, ResearchSquare (2023)

11636 Xu Yang, Bao Zhang, Yao Tian, et al., Electrolyte design principles for developing quasi-solid-state rechargeable halide-ion batteries, Nat. Commun., 14, 925 (2023)

11637 Huajian Xu, Zongwei Hao, Junwei Gao, et al., Complexation between rice starch and cellulose nanocrystal from black tea residues: Gelatinization properties and digestibility in vitro, Int. J. Biol. Macromol., 234, 123695 (2023)

11638 Muhammad Hamid Butt, Qurat Ul Ain, Mirza Arfan Yawer, et al., Carboxyl substituted Bambus[6]uril as a Novel Macrocyclic Receptor for Cyanide Anion: A DFT Study, Comput. Theor. Chem. (2023)

11639 Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants, Comput. Theor. Chem. (2023)

11640 Shiqing Huang, Xiaoyu Yan, Rational Design to Activate Tetrafluoromethane by Two-Coordinate Borinium, Inorg. Chem. (2023)

11641 Yayun Hu, Jing Lu, Chunliu He, et al., Molecular dynamics study on the structure and antifouling performance of aromatic polyamide membrane with sulfonamide group, Mater. Today Commun., 35, 105674 (2023)

11642 Genwang Wei, Xinyue Zhang, Jianan Li, Intrinsic Charge Transport for DTzTI-Based All-Acceptor Homopolymer n-Type Organic Semiconductors: Roles of Conjugation Length and Orbital Delocalization, J. Phys. Chem. C (2023)

11643 Rudranarayan Khatua, Bibhas Das, Anirban Mondal, Rational Design of Non-Fullerene Acceptors via Side-Chain and Terminal Group Engineering: A Computational Study, Phys. Chem. Chem. Phys. (2023)

11644 Zuobing Xiao, Chengjing Wu, Xinyu Lu, et al., Substituent Effect on Controlled Release of Fragrant Aldehydes from pH-Triggered Nicotinoylhydrazone-based Precursors, Mol. Syst. Des. Eng. (2023)

11645 Muhan Wang, Shenrong Wu, Pan Wang, et al., Nano-deterioration of steel passivation film: chloride attack in material defects, Mater. Struct., 56, 35 (2023)

11646 Shouxin Zhang, Bo Yang, Bo Yuan, et al., Dual-State Fluorescent Probe for Ultrafast and Sensitive Detection of Nerve Agent Simulants in Solution and Vapor, ACS Sens. (2023) (Multiwfn was not properly cited!)

11647 Li Zuo, Kehao Ren, Xianming Guo, et al., Amalgamation of DNAzymes and Nanozymes in a Coronazyme, J. Am. Chem. Soc. (2023) (Multiwfn was not properly cited!)

11648 Mingxiang Liu, Lei Zhang, Le Han, et al., Mechanism Analysis of PFHxS Purification in Water Using Nanofiltration under the Coexistence of Sodium Alginate and Ca2+ Based on DFT, Water, 15, 792 (2023)

11649 Vincent de Paul Zoua, Aymard Didier Tamafo Fouegue, Marius Ousmanou Bouba, et al., Adsorption of Juglone on Pure and Boron-doped C24 Fullerene-Like Nano-cage : A Density Functional Theory Investigation, Comput. Theor. Chem. (2023)

11650 Li Li, Ruoning Guo, Jie Gao, et al., Insight into mechanochemical destruction of PFOA by BaTiO3: An electron-dominated reduction process, J. Hazard. Mater. (2023)

11651 Mengtao Li, Xiaoyi Yang, Mingchen Zhao, et al., Effects of carboxyl- and amino-groups on the antioxidant activity of hydroxyanthraquinones with ESIPT property: A theoretical study, J. Mol. Liq., 376, 121497 (2023)

11652 Hanjun Zhou, Guangjia Jiao, Xianzhen Li, et al., High capacity adsorption of oxytetracycline by lignin-based carbon with mesoporous structure: Adsorption behavior and mechanism, Int. J. Biol. Macromol. (2023)

11653 Hasan Siami, Mohammad Razmkhah, Fatemeh Moosavi, Does side chain group of anion affect absorption of SO2 in amino acid ionic liquid? J. Mol. Liq., 376, 121479 (2023)

11654 Ning Li, Hao Ma, Tongyu Wang, et al., Effect of molecular weight on the properties of water-soluble terpolymers for heavy oil viscosity reduction, J. Taiwan Inst. Chem. Eng., 144, 104738 (2023)

11655 Yunfeng Zhang, Xiaojun Li, Jun Lu, et al., Endohedral group-14 clusters Au@X12 (X = Ge, Sn, Pb) and their anions: A first-principles study, J. Mol. Liq., 376, 121477 (2023)

11656 Afef Gannouni, Wiem Tahri, Thierry Roisnel, et al., Single Crystal Investigations, Hirshfeld Surface Analysis, DFT Studies, Molecular Docking, Physico-Chemical Characterization, and Biological Activity of a Novel Non-Centrosymmetric Compound with a Copper Transition Metal Precursor, ACS Omega (2023)

11657 Shideng Yuan, Heng Zhang, Shiling Yuan, Molecular Insights into Cyclodextrin–Adamantane-Modified Copolymer Host–Guest Interactions, Langmuir (2023)

11658 Diana O. Odey, Hitler Louis, Dollars K. Ita, et al., Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives, ChemistrySelect (2023)

11659 Wenjing Ding, Zhan Zhang, Xi Chen, Chang-guo Zhan, Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids, J. Mol. Model., 29, 83 (2023)

11660 Aoqing Cao, Peng Zhao, Hualai Wang, et al., The rapid and sensitive detection of trace copper ions by L-cysteine capped ZnS nanoparticle fluorescent probe and the insight into micro-mechanism: Experiments and DFT study, Spectrochim. Acta A, 294, 122570 (2023)

11661 Michal Michalski, Slawomir Berski, Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations, Molecules, 28, 2360 (2023)

11662 Sambasivarao Kotha, Mohammad Salman, Sohan Lal, et al., Design and Synthesis of Nitro Cage Heterocycles as Energetic Materials Derived from Pentacycloundecane (PCUD) Systems, Asian J. Org. Chem. (2023)

11663 Zhiyi Pang, Yi Li, Hanbo Zheng, Rui Qin, Microscopic Mechanism of Electrical Aging of PVDF Cable Insulation Material, Polymers, 15, 1286 (2023)

11664 Peilin Xu, Xiumin Chen, Jian Wu, et al., Morphological Regulation Mechanism of Tubular Ferrous Oxalate: Theoretical and Experimental Study, ChemistrySelect (2023)

11665 Jingyun Tan, Xiushang Xu, Jun Liu, et al., Synthesis of a π-Extended Double [9]Helicene, Angew Chem. (2023)


11667 Ze Xu, Shuaijie Jiang, Tianyang Hou, et al., Why can’t cyclo-pentazolate anion in Oxone solution be N-oxidized? New J. Chem. (2023)

11668 Manish Kumar Tripathi, V. Ramanathan, Nature and Strength of Sulfur-Centered Hydrogen Bond in Methanethiol Aqueous Solutions, J. Phys. Chem. A (2023)

11669 G. Vijayakumari, N. Iyandurai, M. Raja, et al., Chemical reactivity, solvent effects, spectroscopic (FTIR, Raman, SERS,UV-Visible), Hirshfeld analyses and antimalarial investigation of 3-Acetylbenzoic acid, Chem. Phys. Impact (2023)

11670 Jing-Wen Liu, Yang Xiao, Zhen-Ping Wang, Qing-Wei Li, Electron heat transport in low-rank lignite: combining experimental and computational methods, J. Therm. Anal. Calorim. (2023)

11671 Weihao Wang, Zhenghong Chen, Yang Gao, et al., Spheroid Model for Molecular Packing in Crystalline Phase, Arxiv (2023)

11672 Q.H. Zhang, N. Xu, Z.N. Jiang, et al., Chitosan derivatives as promising green corrosion inhibitors for carbon steel in acidic environment: inhibition performance and interfacial adsorption mechanism, J. Coll. Interf. Sci. (2023)

11673 Jialing Ma, Lifei Yin, Lixia Ling, et al., The prediction and assessment of properties for high energy density fuel – Adamantane derivatives: The combined DFT and molecular dynamics simulation, Fuel, 343, 127975 (2023)

11674 Wenhui Wang, Kaijin Chen, Huiyan Wu, et al., Benzoxazole-Based Hybridized Local and Charge-Transfer Deep-Blue Emitters for Solution-Processable Organic Light-Emitting Diodes and the In fluences of Hexahydrophthalimido, ACS Appl. Mater. Interfaces (2023)

11675 Li Wang, Yanli Liu, Quanjiang Li, et al., The effect of intermolecular interaction of the charge transfer complex between molecular tweezer and C60/C70 on its second-order nonlinear optical properties, Phys. Chem. Chem. Phys. (2023)

11676 Huanfei Xu, Chenyang Dong, Weixian Wang, et al., Machine learning prediction of deep eutectic solvents pretreatment of lignocellulosic biomass, Ind. Crops Prod., 196 (2023)

11677 Xipeng Yang, Yongjie Dong, Song Ma, et al., Humidity-resistant organic room-temperature phosphorescence materials synthesized using catalyst-free click reaction, Chem. Eng. J., 462, 142198 (2023)

11678 Ling Pei, Weak Interactions between Epinephrine and Thymine, Lett. Org. Chem., 20, 230 (2023)

11679 E.S. Ashlin, G. Edwin Sheela, P.R. Babila, Theoretical density functional analysis with experimental, electronic properties, and NBO analysis on (RS) 3-(-3, 5-Dichlorophenyl)-5-methyl-5-vinyloxazolidine2,4‑dione, Chem. Phys. Impact, 6, 100186 (2023) (Multiwfn was not properly cited!)

11680 Zhiyi Pang, Yi Li, Yiyi Zhang, Electrical Breakdown Mechanism of ENB-EPDM Cable Insulation Based on Density Functional Theory, Polymers, 15, 1217 (2023)

11681 Xiao-Ying Liu, Zi-Lin Zhao, Ting-Ting Hao, Xing Li, A simply visual and rapidly colorimetric detection of Hg2+ in cosmetics based on gold nanoparticles modified by sulfadiazine, Opt. Mater., 137, 113622 (2023)

11682 Shaghaf Mobin Ansari, Ghazala Khanum, Muneer-Ul-Shafi Bhat, et al., Studies towards Investigation of Naphthoquinone-based Scaffold with Crystal Structure as Lead for SARS-CoV-19 Management, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

11683 Chekatti Leyla, Madi Fatiha, Nouar Leila, Oumeddour Rabah, Solubility and Antioxidant Activity of 1,2-Dihydro-2-Methyl-2-Phenyl-3H-Indole-3-One-1-Oxyl Hosted at Randomly Methylated-Βétacyclodextrin: A Computational Investigation, Polycycl. Aromat. Comp. (2023)

11684 Long Yu, Lixiang Feng, Zhongyu Wei, et al., Tunable Fluorescent Artificial Receptor Biosensor Based on Programmable Lanthanide Metal-Organic Framework for Highly Selective Neurotransmitter Detection, Adv. Funct. Mater. (2023)

11685 Zakir Ullah, Hyun Jee Kim, Y. Sheena Mary, et al., Unlocking the potential of ovalene: A dual-purpose sensor and drug enhancer, J. Mol. Liq., 377, 121540 (2023)

11686 Chunlei Zhou, Mingda Wang, Weihan Guo, et al., Lactam node as a two-fold functional unit for achieving highly efficient and tunable dual-state emitters, Dyes Pigments, 213, 111198 (2023)

11687 Ebru Keskin, Hakan Arslan, Synthesis, crystal structure, DFT calculations, and Hirshfeld surface analysis of an NNN pincer type compound, J. Mol. Struct. (2023)

11688 Yamei Zheng, Sangyi Zhang, Yuchen Liu, et al., A novel binary solid-liquid biphasic functionalized ionic liquids for efficient CO2 capture: Reversible polarity and low energy penalty, Sep. Purif. Technol., 313, 123486 (2023)

11689 Pan Xu, Zhijie Shang, Guoxuan Li, et al., A novel silica-reinforced P(AM/AMPS/SA/TM-SiO2) microspheres for selective adsorption of methylene blue from aqueous solution, Sep. Purif. Technol., 313, 123495 (2023)

11690 Tianhang Shan, Xin Ma, Hui Li, et al., Plant-derived hybrid coatings as adsorption layers for uranium adsorption from seawater with high performance, J. Membrane Sci., 675, 121547 (2023) (Multiwfn was not properly cited!)

11691 Ling Pei, Weak Interactions between Epinephrine and Thymine, Lett. Org. Chem., 20, 232 (2023)

11692 Tianhua Wang, Jinkang Ma, Kai Xu, et al., Optimization of Spatial Arrangement and Optical Nonlinearity of Chalcone Crystals by Halogen Substituted Donor Groups, Cryst. Growth Des. (2023)

11693 Alberto Gutiérrez, Noor Alomari, Santiago Aparicio, et al., Understanding of three different polyvinylpyrrolidone (PVP) based battery binders blends on graphene surfaces from first principles via DFT simulations, Mater. Chem. Phys. (2023)

11694 Wenyang Fan, Chunliang Ge, Delong Ding, et al., Research on separation sulfides from fuel oil using sulfolane: Liquid-liquid equilibrium and mechanism exploration, J. Chem. Thermodyn. (2023)

11695 Xiaojia Wu, JunJun Shi, Hui Yu, et al., Pyridine Ionic Liquid-Based Deep Eutectic Solvents Selectively Separating Toluene from Alkanes, Energy Fuels (2023)

11696 Jie Chen, Yao Zhou, Xingyi Huang, et al., Ladderphane copolymers for high-temperature capacitive energy storage, Nature, 615, 62 (2023)

11697 Volga Kojasoy, Dean J. Tantillo, Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I, J. Phys. Chem. A (2023)

11698 Jiajing Bao, Xingchi Zhang, Hongfei Bie, et al., A quantum chemical computation and model investigation for autoignition kinetic of a long chain oxygenate: Tri-propylene glycol methyl ether, Fuel, 343, 127933 (2023)


11700 Kai Xu, Rui Chen, Tianhua Wang, et al., Design, synthesis and characterization of organic second-order nonlinear optical crystal materials DOBS, J. Mol. Struct., 1282, 135237 (2023)

11701 Jinhao Zhou, Dongyu Wu, Jie Li, et al., Rational control of π-conjugation and CT component in hybridized local and charge transfer molecules for high performance deep blue emitters, Dyes Pigments, 213, 111185 (2023)

11702 Yujiao Kan, Ruxin Zhang, Xing Xu, et al., Comparative study of raw and HNO3-modified porous carbon from waste printed circuit boards for sulfadiazine adsorption: Experiment and DFT study, Chin. Chem. Lett. (2023)

11703 Dongxu Yi, Yuhang Dong, Qinglin Wang, et al., Analysis of the dissolution behavior and solubility of Rotigotine form II in different mono-solvents, J. Mol. Liq., 377, 121532 (2023)

11704 Thangaraj Thiruppathiraja, Senthilkumar Lakshmipathi, Catalytic activity of OH functionalized N-doped graphene in oxygen reduction reaction for fuel cell applications: a DFT study, Appl. Phys. A, 129, 218 (2023)

11705 Juan Wang, Kaipian Shi, Wenjie Liu, et al., Novel ZIF-8@CHs catalysts for photocatalytic degradation of tetracycline hydrochloride, Chem. Eng. J., 461, 142130 (2023) (Multiwfn was not properly cited!)

11706 Tong He, Qian Li, Tong Lin, et al., Recent progress on highly efficient removal of heavy metals by layered double hydroxides, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

11707 Zhipeng Qiu, Ling Chen, Chenlu Rao, Bo Zheng, Starch-guar gum-ferulic acid molecular interactions alter the ordered structure and ultimate retrogradation properties and in vitro digestibility of chestnut starch under extrusion treatment, Food Chem., 416, 135803 (2023)

11708 Yilei Fan, Xin Lin, Xianxin Chen, et al., Application of mass spectrometry fragmentation patterns for rapid screening and structure identification of fentanyl analogues in suspicious powder, Forensic Chem., 33, 100485 (2023)

11709 Ding Jiang, Hongping Li, Xiaoxue Cheng, et al., A mechanism study of methylene blue adsorption on seaweed biomass derived carbon: From macroscopic to microscopic scale, Proc. Saf. Environ. (2023)

11710 Ding Jiang, Hongping Li, Xiaoxue Cheng, et al., Phosphorus-Enhanced and Calcium-Retarded Transport of Ferrihydrite Colloid: Mechanism of Electrostatic Potential Changes Regulated via Adsorption Speciation

11711 Jie Ma, Jinbo Li, Liping Weng, et al., Phosphorus-Enhanced and Calcium-Retarded Transport of Ferrihydrite Colloid: Mechanism of Electrostatic Potential Changes Regulated via Adsorption Speciation, Environ. Sci. Technol. (2023)

11712 Xi Sun, Wang-qiang Lin, Kun Jiang, et al., Accelerating screening and assembly of promising MOFs with open Cu sites for isobutene/isobutane separation with a data-driven approach, Phys. Chem. Chem. Phys. (2023)

11713 Guojing Xie, Jiadong Zhou, Ningning Tang, et al., The Multiplicity of π–π Interactions of Fused-Ring Electron Acceptor Polymorphs on the Exciton Migration and Charge Transport, J. Phys. Chem. Lett., 14, 2331 (2023)

11714 Jingyang Zhang, Yaqiu Zhao, Liansuo Zu, Pericyclic or Pseudopericyclic? Deep Mechanism Insight into The Mi-gration Selectivity of Cb-Substituted-4aH-Carbazoles: Competition between Orbital Interaction and Electrostatic Interaction, ChemRxiv (2023)

11715 Wei Li, Ning Ding, Xunlei Ding, Xiaonan Wu, The study on gas phase dehydrogenation reactions of transition metal cation and ethylene, Mol. Phys. (2023)

11716 Jiajing Bao, Xingchi Zhang, Hongfei Bie, et al., A quantum chemical computation and model investigation for autoignition kinetic of a long chain oxygenate: Tri-propylene glycol methyl ether, Fuel, 343, 127933 (2023)

11717 Liangjie Wang, Juan Li, Xinyao Liu, et al., Overestimation of 1O2 role in N-doped carbon materials/peroxymonosulfate system: The misleading of furfuryl alcohol quenching effect, 324, 138264 Chemosphere (2023)

11718 Zhongshan Chen, Jingyi Wang, Mengjie Hao, et al., Tuning excited state electronic structure and charge transport in covalent organic frameworks for enhanced photocatalytic performance, Nat. Commun., 14, 1106 (2023)

11719 Jui-Wen Chang, Rajan Deepan Chakravarthy, Nien-Tzu Chu, et al., Self-Assembly of the Tetraphenylethylene-Capped Diserine through a Hierarchical Assembly Process, Bioconjugate Chem. (2023)

11720 Rongchuan Su, Zhenmei Huang, A Series of Singlet-Triplet InVerted TADF Fluorescent Probes with High Stability, Low Molecular Weight, and Synthesis Accessibility, Adv. Theory Simulat. (2023)

11721 Qi Cheng, Wenxin Yan, Tian Li, et al., Insights into the regioselectivity and diastereoselectivity of the Nazarov cyclization of 3-alkenyl-2-indolylmethanol with tryptophol, Org. Chem. Front. (2023)

11722 Hailong Gui, Jian Dai, Jinlong Tian, et al., The isolation of anthocyanin monomers from blueberry pomace and their radical-scavenging mechanisms in DFT study, Food Chem. (2023)

11723 Hui Wang, Yunfei Yu, Xiaoyu Yang, et al., A smart mechanical-energy harvesting and self-heating textile device for photo-thermal energy utilization, EcoMat (2023) (Multiwfn was not properly cited!)

11724 Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, et al., Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study, RSC Adv., 13, 7237 (2023)

11725 Qixin Yuan, Xiayu Liu, Yi Xiao, et al., Long-term environmental stability of bromide coupled mechanical modified fly ash after mercury adsorption, J. Environ. Chem. Eng. (2023)

11726 Qiuyi Ji, Kexun Du, Jiandong Zhu, et al., Acid-tailored self-assembled perylene diimide supramolecular for visible-light-driven activation of peroxymonosulfate towards efficient degradation of iohexol, Chem. Eng. J. (2023)

11727 Xuwei Chen, Xuan Zheng, Xiangyong Yu, et al., Novel rapid coordination of ascorbic acid 2-phosphate and iron(III) as chromogenic substrate system based on Fe2O3 nanoparticle and application in immunoassay for the colorimetric detection of carcinoembryonic antigen, Talanta, 258, 124414 (2023)

11728 尤梓涵, 李玉楠, 姚琪琛, et al., 计算化学在紫外可见吸收光谱教学中的应用, 化学教育, 44, 89 (2023)

11729 Qingqing Zhang, Yonggang Yang, Yufang Liu, Theoretical insights into luminescence mechanism of Naphthyridine-based thermally activated delayed fluorescence emitter with aggregation-induced emission, Chem. Phys. Lett., 817, 140407 (2023)

11730 Angappan Mano Priya, Basheer Aazaad, Divya Maryam Biju, A Density Functional Theory Investigation On Norepinephrine Interaction With Amino Acids And Alcohols, J. Mol. Struct. (2023)

11731 Rehana Bano, Khurshid Ayub, Tariq Mahmood, et al., Diamondoid as potential nonlinear optical material by superalkali doping: A first principles study, Diamond Relat. Mater. (2023)

11732 Xinhao Wang, Zhaokun Xiong, Hongle Shi, et al., Switching the reaction mechanisms and pollutant degradation routes through active center size-dependent Fenton-like catalysis, Appl. Catal. B, 329, 122569 (2023)

11733 Hao Chen, Guo-Hao Zhang, Qiu-Hong Zhu, et al., Lead Sequestration in Perovskite Photovoltaic Device Encapsulated with Water-Proof and Adhesive Poly(ionic liquid), ACS Appl. Mater. Interfaces (2023)

11734 Yingying Cao, Yaofeng Wang, Bingtong Chen, et al., Design of Dual Stimuli-Responsive Copolymerized Ionic Liquid with Flexible Phase Transition Temperature and Its Application in Selective Separation of Artemisitene/Artemisinin, ACS Sustainable Chem. Eng. (2023) (Multiwfn was not properly cited!)

11735 Tatiana A. Shestimerova, Ivan A. Andreev, Nina K. Ratmanova, et al., Crystal and electronic structure of thiazolium pentaiodide: an experimental and theoretical study of covalent and non-covalent bonds, Struct. Chem. (2023)

11736 Haifeng Lv, Caiyun Chen, Wenbin Li, et al., Selective binding and periodic arrangement of magic boron clusters on monolayer borophene, PNAS, 120, e2215131120 (2023)

11737 Qi Wen, Di Li, Hongmiao Li, et al., Synergetic effect of photocatalysis and peroxymonosulfate activated by Co/Mn-MOF-74@g-C3N4 Z-scheme photocatalyst for removal of tetracycline hydrochloride, Sep. Purif. Technol., 313, 123518 (2023) (Multiwfn was not properly cited!)

11738 Jiandong Liu, Mingguang Wu, Xin Li, et al., Amide-Functional, Li3N/LiF-Rich Heterostructured Electrode Electrolyte Interphases for 4.6 V Li||LiCoO2 Batteries, Adv. Energy Mater. (2023)

11739 Yingzhu Fan, Ruhong Li, Ruowei Yi, et al., Surface-dipole-directed formation of stable solid electrolyte interphase, Cell Rep. Phys. Sci. (2023)

11740 Qiaozhuo Wu, Xiulin An, Qingzhong Li, Tetrel bond involving -CH3 group in HnXCH3 (X = F, Cl, and Br, n = 0; X = O, S, and Se, n = 1; X = N, P, and As, n = 2). Cooperativity with triel bond and beryllium bond, Mol. Phys. (2023)

11741 Hongjuan Zhu, Danyang Zhang, Eryin Feng, Xiaowei Sheng, Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine, Phys. Chem. Chem. Phys. (2023)

11742 Qinpei Lu, Gang Wu, Xiaomeng Hao, et al., Isolation, Structure Elucidation, and First Total Synthesis of Quinomycins K and L, Two New Octadepsipeptides from the Maowei Sea Mangrove-Derived Streptomyces sp. B475, Mar. Drugs, 21, 143 (2023)

11743 T. Sangeetha, R. Sahana, P. Mounica, et al., H – Bond interactions in water multimers and water multimers – Pyridine complexes: Natural bond orbital and reduced density gradient isosurface analyses, J. Mol. Liq., 377, 121524 (2023)

11744 Ling-Yan Ai, Jing-Jing Guo, Jing Wang, et al., Re12C80: A pentagonal hexecontahedron molecule, Chem. Phys. Lett., 816, 140392 (2023)

11745 Steve Scheiner, Does a halogen bond require positive potential on the acid and negative potential on the base? Phys. Chem. Chem. Phys., 25, 7184 (2023)

11746 Amna Zahoora, N. M. A. Hadia, Sahar Javaid Akram, et al., Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells, RSC Adv., 13, 6530 (2023)

11747 Muhammad Adnan, Zobia Irshad, Riaz Hussain, et al., Influence of end-capped engineering on 3-dimenional star-shaped triphenylamine-based donor materials for efficient organic solar cells, Arab. J. Chem., 16, 104709 (2023) (Multiwfn was not properly cited!)

11748 Enrique M. Arpa, Bo Durbeej, HOMER: A reparameterization of the harmonic oscillator model of aromaticity (HOMA) for excited states, ChemRxiv (2023)

11749 Wei Zhou, Fei Wang, Aimin Li, et al., A Superphane-based carcerand for arsenic detoxification via imprisoning arsenate, Cell Rep. Phys. Sci., 4, 101295 (2023)

11750 Natasza Trzęsowska, Rafał Wysokiński, Mariusz Michalczyk, et al., Trapping of Small Molecules within Single or Double Cyclo[18]carbon Rings, Molecules, 28, 2157 (2023)

11751 Kecheng Guan, Yanan Guo, Zhan Li, et al., Deformation constraints of graphene oxide nanochannels under reverse osmosis, Nat. Commun., 14, 1016 (2023)

11752 Si-Jun Xie, Rong-Kai Wu, Yi-Fei Huang, et al., Direct Incorporation of Dinitrogen into an Aliphatic C–H Bond, J. Am. Chem. Soc. (2023)

11753 Xingzong Dong, Guangye Liu, Zhaoan Chen, et al., Enhanced performance of Pd-[DBU][Cl]/AC mercury-free catalysts in acetylene hydrochlorination, Chin. J. Catal., 46, 137 (2023)

11754 Flávio O. Sanches-Neto, Nayara D. Coutinho, Vincenzo Aquilanti, et al., Mechanism and Kinetics of The Degradation of Nitazoxanide and Hydroxychloroquine Drugs by Hydroxyl Radicals: Theoretical Approach to Ecotoxicity, J. Braz. Chem. Soc. (2023)

11755 Qiushuang Ji, Sai Shi, Biao Ma, et al., Drug repurposing and molecular mechanisms of the antihypertensive drug candesartan as a TMEM16A channel inhibitor, Int. J. Biol. Macromol., 235, 123839 (2023)

11756 Na Hou, Ting-Ting Liu, Xiao-Hui Fang, et al., A comparative study on nonlinear optical properties of zinc porphyrins analogs: Coordination atoms and group effects, Int. J. Quantum Chem. (2023)

11757 Yuxin Jiang, Xinyuan Zhang, Xianzhen Xu, et al., Mixing behavior of 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide and 1-Ethyl-3-methylimidazolium tetrafluoroborate binary ionic liquids mixtures, Chem. Phys., 569, 111858 (2023)

11758 Sahana D., Dileep C.S., Lohith T.N., et al., Crystal structure studies, Hirshfeld surface analysis, 3D energy frameworks, computational studies and docking analysis of a 2-(4-nitrophenyl)-2-oxoethyl 2-methoxybenzoate, J. Mol. Struct., 1282, 135215 (2023)

11759 Jyotshna Saikia, Th. Gomti Devi, T. Karlo, Synthesis, spectroscopic, and molecular interaction study of lead(II) complex of DL-alanine using experimental techniques and quantum chemical calculations, J. Mol. Struct. (2023)

11760 Zishan Yan, Tong Chen, Lingpeng Yan, et al., One-Step Synthesis of White-Light-Emitting Carbon Dots for White LEDs with a High Color Rendering Index of 97, Adv. Sci. (2023)

11761 Bin Li, Lingling Liu, Yuan Wang, Chunju Li, Structurally Diverse Macrocycle Co-Crystals for Solid-State Luminescence Modulation, ResearchSquare (2023)

11762 Hamadou Hadidjatou, Olivier Holtomo, Ousmanou Motapon, Structures and solvent effects on the 1H and 13C NMR chemical shifts of the family of three pro-lithospermate molecules: DFT study, AIP Adv., 13, 025359 (2023)

11763 Jiacheng Chou, Yongzhen Wang, Xuesen Kou, et al., Understanding the mechanism for initial deposition under the coupling effect of sodium and calcium during boiler operation: The first-principles study and thermodynamic analysis, Mater. Lett. (2023)

11764 Yuyang Dai, Zhuofeng Xie, Manling Bao, et al., Multiple stable redox states and tunable ground states via the marriage of viologens and Chichibabin's hydrocarbon, Chem. Sci. (2023)

11765 Muhammad Waqas, N. M. A. Hadia, Ahmed M. Shawky, et al., Theoretical framework for achieving high Voc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics, RSC Adv., 13, 7535 (2023)

11766 Peng Wang, Jingni Li, Yulong Zhang, et al., Influence of ligands on lithium salt properties: A comprehensive approach to the structure-function relationship, J. Power Sources, 565, 232881 (2023)

11767 Shradha Lakhera, Meenakshi Rana, Kamal Devlal, et al., Photovoltaic Characteristics of Organic Heterocyclic 2,9-dimethyl Quinacridone in Different Solvents Using DFT Approach, J. Photochem. Photobiol. A (2023)

11768 Chenggang Li, Yingqi Cui, Tian Hao, et al., Theoretical investigations on the structures, electronic and optical properties of neutral and anionic M2-doped B24 clusters (M=Li, Na, K), New J. Chem. (2023)

11769 Peng Zhao, Zhen Wang, Yanan Wang, et al., A novel heavy-atom-free lysosome-targeted BODIPY as triplet photosensitizer based on SOCT-ISC mechanism for photodynamic therapy, Dyes Pigments (2023)

11770 Yuanfu Deng, Fang Nan, Wanting Li, et al., Use the Functional Electrolyte Containing 2-Propynemethanesulfonate or 2-Propynebenzenesulfonate Additives to Improve the Long-Cycle Performance of LiNi0.8Co0.1Mn0.1O2/Graphite Batteries, J. Electrochem. Soc. (2023)

11771 Lu Xing, Zhenguo Dou, Xiumian Cao, et al., Exploring Electronic Energy Level Structure and Excited Electronic States of β-carotene by DFT, Phys. Chem. Chem. Phys. (2023)

11772 Yakui Mu, Tan Wang, Zeyu Deng, et al., Unraveling the charge transfer variation of tetrathiafulvalene-based organic crystals through fragment charge difference calculation, APL Mater., 11, 031104 (2023)

11773 C. Ragi, K. Muraleedharan, Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM, Theor. Chem. Acc., 142, 30 (2023)

11774 Lucy E. Afahanam, Hitler Louis, Innocent Benjamin, et al., Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach, ACS Omega (2023)

11775 Miaofei Huang, Yan Zeng, Guangchao Han, Yuanping Yi, Impact of Polarization Effect on Exciton Binding Energies and Charge Transport for the Crystals of Chlorinated ITIC Derivatives, J. Phys. Chem. C (2023)

11776 Mengyang Li, Xilin Luo, Yaoxiao Zhao, et al., Metal Atoms (Li, Na, and K) Tuning the Configuration of Pyrrole for the Selective Recognition of C60, Inorg. Chem. (2023)

11777 Changjiang Zhou, Haichao Liu, Jianai Chen, et al., An Ultra-Sensitive Fluorescent Probe Based on Hybridized Local and Charge-Transfer Materials for Quantitative Detection of Propanol Isomers, Adv. Opt. Mater. (2023) (Multiwfn was not properly cited!)

11778 Alexander P. Voronin, Artem O. Surov, Andrei V. Churakov, Mikhail V. Vener, Supramolecular Organization in Salts of Riluzole with Dihydroxybenzoic Acids—The Key Role of the Mutual Arrangement of OH Groups, Pharmaceutics, 15, 878 (2023)

11779 Yi-Jiangcheng Li, Tian-Le Hong, Hong-Chao Chen, et al., Odorant-Binding Protein 6 Contributes High Binding Affinity to Insecticides in a Parasitic Wasp Meteorus pulchricornis (Hymenoptera: Braconidae), J. Agric. Food Chem. (2023)

11780 Qiaorui Wang, Fei He, Jinxing Gu, et al., Cu(II) removal from water by trimercapto-s-triazine trisodium salt modified alkaline lignin, Environ. Sci. Pollut. Res. (2023)

11781 Mei-Xia Ye, Xiao-Jun Luo, Yu Liu, et al., Sex-Specific Bioaccumulation, Maternal Transfer, and Tissue Distribution of Legacy and Emerging Per- and Polyfluoroalkyl Substances in Snakes (Enhydris chinensis) and the Impact of Pregnancy, Environ. Sci. Technol. (2023)

11782 Ying Liu, Baogang Sun, Wenting Jia, et al., Study on Removal Mechanism for Copper Cyanide Complex Ions in Water: Ion Species Differences and Evolution Process, Int. J. Mol. Sci., 24, 5066 (2023)

11783 Xianwu Jing, Li Zhou, Youquan Liu, et al., Molecular Dynamics Simulation of CO2 Hydrate Growth in NaCl Aqueous Solution, SPE Prod & Oper (2023)

11784 Hongxin Qiu, Xiaohao Sun, Bozeng Wu, et al., Nitrobenzoate as a flotation depressant for arsenopyrite: A theoretical study of the structure-reactivity relationship, J. Mol. Liq., 377, 121493 (2023)

11785 Junchao Ma, Bing Yang, Xiaojie Hu, et al., The binding mechanism of benzophenone-type UV filters and human serum albumin: The role of site, number, and type of functional group substitutions, Environ. Pollut., 324, 121342 (2023)

11786 R. Niranjana Devi, P. Pounraj, S Birendra Kumar, et al., Electronic, intermolecular, quantum computational investigations, molecular docking and simulation studies of the potent antiviral drug EIDD-2801, J. Ind. Chem. Soc., 100, 100953 (2023)

11787 Natalí P. Debia, Jenifer M. Muller, Paulo F.B. Gonçalves, et al., Effective enantioselective recognition by steady-state fluorescence spectroscopy: Towards a paradigm shift to optical sensors with unusual chemical architecture, Spectrochim. Acta A, 294, 122526 (2023)

11788 Xiaodong Ge, Guanhua Meng, Baohe Liu, Effects of molecular structure and existing forms on degradation of emerging contaminants by LaFeO3/NDA−99−oxygen vacancy−driven photo−Fenton system, J. Clean. Prod., 396, 136483 (2023) (Multiwfn was not properly cited!)

11789 Ruchi Jha, Pratim Kumar Chattaraj, Effect of confinement on the structure, stability and aromaticity of Be32−, Chem. Phys. Lett., 816, 140390 (2023) (Multiwfn was not properly cited!)

11790 Christopher S. Qiu, Nicholas P. Qiu, Christopher Flinna, Yuming Zhao, DFT mechanistic studies of boron–silicon exchange reactions between silyl-substituted arenes and boron bromides, Phys. Chem. Chem. Phys., 25, 6714 (2023)

11791 Shijia Pan, Wenxuan Jiang, Lu Tian, et al., Simultaneous degradation of antibiotic and removal of phosphate in water by a O3/CaO2 advanced oxidation process, Sep. Purif. Technol., 312, 123452 (2023) (Multiwfn was not properly cited!)

11792 Hitler Louis, Benita J. Usun, Ernest C. Agwamba, et al., Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption, Mater. Sci. Semicond. Proc., 159, 107402 (2023)

11793 Ying Zhao, Fei Li, Fenfen Ma, et al., Theoretical prediction of nanomolar and sequence-selective binding of synthetic supramolecular cucurbit[7]uril to N-terminal Leu-containing tripeptides, Phys. Chem. Chem. Phys. (2023)

11794 Kelechi Chukwuemeka, Hitler Louis, Innocent Benjamin, et al., Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials, ACS Appl. Bio Mater. (2023)

11795 Liping Wang, Xuechun Fan, Siyao Wang, Yuzhi Chang, High fixed carbon and low ash hydrochar production from sewage sludge with addition of phloroglucinol: Theoretical modeling of reaction mechanism using density functional theory, Fuel Proc. Technol., 244, 107703 (2023)

11796 Haoyue Xiang, Salvatore Ferla, Carmine Varricchio, et al., Biocatalytic and Chemo-Enzymatic Synthesis of Quinolines and 2-Quinolones by Monoamine Oxidase (MAO-N) and Horseradish Peroxidase (HRP) Biocatalysts, ACS Catal., 13, 3370 (2023) (Multiwfn was not properly cited!)

11797 Wen-Shuai Dong, Yong Hu, Zu-jia Lu, et al., Facile Synthesis of Energetic Multi-Heterocyclic Compound via a Promising Intramolecular Integration Strategy, Cryst. Growth Des. (2023)

11798 Aysha Fatima, Ghazala Khanum, Sanjay Kumar Srivastava, et al., Exploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate, J. Biomol. Struct. Dyn. (2023)

11799 Chenbin Lin, Zonghao Liu, Yan Zhao, et al., Oxygen-mediated dielectric barrier discharge plasma for enhanced degradation of chlorinated aromatic compounds, Sep. Purif. Technol., 313, 123445 (2023)

11800 Attar Kubaib, Predhanekar Mohamed Imran, Application of lithium and a few relevant electrolytes evaluated as secondary batteries studied using molecular descriptors, band structure and DOS, J. Mater. Sci., 58, 4005 (2023)

11801 Kuangguo Yan, Haiquan Chen, Chenjie Zhu, et al., Synthesis and Characterization of Novel Triphenylamine—Containing Electrochromic Polyimides with Benzimidazole Substituents, Molecules, 28, 2029 (2023)

11802 Poonam Parkar, Ajay Chaudhari, Reversible hydrogen storage on multiple Ti-doped B12C6N6 nanocage, J. Energy Storage, 62, 106910 (2023)

11803 Bumaliya Abulimiti, Huan An, Zhenfei Gu, et al., Femtosecond Time-Resolved Observation of Relaxation and Wave Packet Dynamics of the S1 State in Electronically Excited o-Fluoroaniline, Molecules, 28, 1999 (2023)

11804 Wenwen Jia, Jian Zhang, Ruiqing Fan, et al., A Pitaya-Inspired Modular Cylindrical MOF-Based Capsule Design for Pesticide Signal Probes, ACS Appl. Mater. Interfaces, 15, 11163 (2023) (Multiwfn was not properly cited!)

11805 Jiaxian Zhu, Haoyuan Yao, Yifan Lu, et al., Theoretical exploration on the molecular configurations, solubilities and chemical reactivities of four flavonoid-based co-crystals, J. Mol. Liq., 376, 121484 (2023)

11806 C Kiran Yadav, BP Nandeshwarappa, KM Mussuvir Pasha, Synthesis, computational study, solvatochromism and biological studies of thiazole-owing hydrazone derivatives, Chimica Techno Acta (2023) (Multiwfn was not properly cited!)

11807 Xiaoyang Jin, Guanjun Wang, Mingfei Zhou, Mg(i)–Fe(–ii) and Mg(0)–Mg(i) covalent bonding in the MgnFe(CO)4− (n = 1, 2) anion complexes: an infrared photodissociation spectroscopic and theoretical study, Phys. Chem. Chem. Phys. (2023)

11808 Somayeh Rahmati, Mojgan Ayoubi-Chianeh, Cyclic and linear germylenes as ligands: DFT study, J. Phys. Org. Chem. (2023)

11809 Meijiao Zhou, Jinhua Li, Mine Du, et al., Methoxylated Modification of Glutathione-Mediated Metabolism of Halobenzoquinones In Vivo and In Vitro, Environ. Sci. Technol., 57, 3581 (2023)

11810 Jie Cui, Yunfei Du, Long Zhao, et al., Thermal stable poly-dioxolane based electrolytes via a robust crosslinked network for dendrite-free solid-state li-metal batteries, Chem. Eng. J., 461, 141973 (2023)

11811 Guotao Sun, Hua Fang, Computational Insights into Sensing Mechanism for Al3+ in a New Acylhydrazone Fluorescent Probe Based on Excited-State Intramolecular Proton Transfer (ESIPT) and Twisted Intramolecular Charge Transfer (TICT), J. Phys. Chem. A, 127, 1857 (2023)

11812 Ruchi Gaur, Combined experimental and theoretical studies of bis-chalcone: Estimation of non-covalent interactions, J. Mol. Struct., 1282, 135189 (2023)

11813 Guangping Lei, Guojun Xi, Zihan Liu, et al., Enhancing selective adsorption of CO2 through encapsulating FeTPPs into Cu-BTC, Chem. Eng. J., 461, 141977 (2023)

11814 Jesni M. Jacob, Abigail Jennifer G, Elumalai Varathan, Mahesh Kumar Ravva, Improving the TADF in Corannulene-Based Emitters via Tuning the Strength of Donor and Acceptor Groups, Adv. Theory Simulat. (2023)

11815 Jieli Jin, Zhengcheng Wen, Shengqi Li, Ju Huang, Quantum chemical study of CO2 physisorption and chemisorption on EDA-grafted graphene oxide, Greenhouse. Gas. Sci. Technol. (2023) (Multiwfn was not properly cited!)

11816 Erik Andris, Michal Straka, Jan Vrána, et al., Can Copper(I) and Silver(I) be Hydrogen Bond Acceptors? Chem. Eur. J. (2023)

11817 Rezan Huseen Hama Salih, Aso Hameed Hasan, Narmin Hamaamin Hussen, et al., Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis, J. Mol. Struct., 1282, 135191 (2023)

11818 Yang Li, Qi Ren, Rong Hua, et al., Synergistic strategy design of (malonamide-amidoxime) bifunctional branching network crosslinked membrane and application in uranium (VI) resource recovery, Chem. Eng. J., 461, 142013 (2023) (Multiwfn was not properly cited!)

11819 Yuping Zhao, Xiang Zou, Xing Liang, et al., A non-peptide chymotrypsin activatable probe for 3D-photoacoustic and NIR fluorogenic imaging of deep tumor, Sens. Actuat. B, 382, 133553 (2023)

11820 Andrey S. Smirnov, Alexander S. Mikherdov, Anton V. Rozhkov, et al., Halogen Bond-Involving Supramolecular Assembly Utilizing Carbon as a Nucleophilic Partner of I⋅⋅⋅C Non-covalent Interaction, Chem. Asian J. (2023)

11821 Chao Li, Yun Teng, Huanong Cheng, et al., Density, viscosity, and H2S solubility of N-butylmorpholine bromide iron-based ionic liquids, J. Mol. Liq. (2023) (Multiwfn was not properly cited!)

11822 Zicheng Cai, Chun Zhu, Guoqing Chen, et al., Study on intermolecular hydrogen bond of uric acid water-clusters, Chem. Phys. Lett. (2023)

11823 Jyotshna Saikia, Th. Gomti Devi, T. Karlo, et al., DFT calculations, spectroscopic investigations, and molecular docking study of Methylprednisolone with some selective cancer proteins, Mater. Today Proceed. (2023)

11824 Fanzhi Meng, Tongyao Ju, Siyu Han, et al., Novel monoethanolamine absorption using ionic liquids as phase splitter for CO2 capture in biogas upgrading: High CH4 purity and low energy consumption, Chem. Eng. J., 462, 142296 (2023) (Multiwfn was not properly cited!)

11825 Chiging Sonia, Th.Gomti Devi, T. Karlo, Quantum chemical analysis and spectroscopic characterization of Escitalopram, Mater. Today Proceed. (2023)

11826 Bin Yue, Xin Lian, Shanshan Liu, et al., Efficient nitrous oxide capture by cationic forms of FAU and CHA zeolites, Chem. Eng. J., 462, 142300 (2023)

11827 Yu-Sheng Shi, Ji-Cong Chen, Bi-Hui Lin, et al., Pteris laeta Wall. and Its New Phytochemical, Pterosinsade A, Promote Hippocampal Neurogenesis via Activating the Wnt Signaling Pathway, J. Agric. Food Chem. (2023) (Multiwfn was not properly cited!)

11828 Li'e Liu, Zhigang Fang, Jingli Song, et al., Density functional study of catalytic hydrogen evolution with the CrPS4 cluster, J. Beijing Univ. Chem. Technol. (Nat. Sci.), 50, 20 (2023) (Multiwfn was not properly cited!)

11829 Anastasiya Yu Makhaneva, Elena Yu Zakharova, Sergey N. Nesterenko, et al., CaPt4P6, first calcium-containing representative of the ternary pyrite-derived pnictides of the BaPt4As6 type: Synthesis, crystal, and electronic structure, J. Solid State Chem. (2023)

11830 Yushuai Sang, Yuhan Ma, Gen Li, et al., Enzymatic hydrolysis lignin dissolution and low-temperature solvolysis in ethylene glycol, Chem. Eng. J. (2023)

11831 Yao Zou, Jian-Hui Lan, Li-Yong Yuan, et al., Theoretical Insights into the Selectivity of Hydrophilic Sulfonated and Phosphorylated Ligands to Am(III) and Eu(III) Ions, Inorg. Chem. (2023)

11832 G.G. Reivan Ortiz, B. Cespedes-Panduro, I. Saba, et al., Adsorption of thiotepa anticancer by the assistance of aluminum nitride nanocage scaffolds: A computational perspective on drug delivery applications, Coll. Surf. A (2023)

11833 K.M Chandini, T. N Lohith, S Shamanth, et al., Synthesis, Structure Elucidation, Energy Frameworks, and DFT Calculations of 2,5-diphenyl-1,3,4-thiadiazole, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

11834 Jianfeng Jiang, Wang Yongtao, Lei Ma, et al., AIE activity, mechanochromic property and solvent inclusion of two β-diketones with tetraphenylethylene unit, Tetrahedron (2023) (Multiwfn was not properly cited!)

11835 Wenze Gao, Liangliang Cai, Faming Kang, et al., Bottom-Up Synthesis of Metalated Carbyne Ribbons via Elimination Reactions, J. Am. Chem. Soc. (2023)

11836 Yifan Tong, Jiawen Wang, Zhaopeng Sun, Weiwei Huang, Extremely-Long-Lifespan and Ultrahigh-Rate Li-Ion Batteries Using Conjugated Porous Triazine Polymers, ACS Appl. Mater. Interfaces (2023)

11837 Fengrunze Zhang, Siyuan Liu, Xianli Zhang, et al., Research on 1,10-phenanthroline quaternary ammonium salt composite corrosion inhibitors for oilfield acidizing at high temperatures and high HCl concentrations, Geoenergy Sci. Eng. (2023)

11838 Jiangtao Su, Dan Li, Yuchen Hu, et al., A novel C6-sulfonated celastrol analog as a tyrosinase and melanin inhibitor: Design, synthesis, biological evaluation and molecular simulation, J. Mol. Struct. (2023)

11839 Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua, Junaid Yaqoob, et al., First theoretical framework of superalkali metals [M3X(M = Li, Na, k; X = O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials for optoelectronic applications, J. Photochem. Photobiol. A, 440, 114667 (2023) (Multiwfn was not properly cited!)

11840 Alberto Cedillo–Cruz, Diana Cecilia Villalobos–L ´opez, Mar´ıa Isabel Aguilar, et al., Praziquanamine enantiomers: crystal structure, Hirshfeld surface analysis, and quantum chemical studies, J. Mol. Struct. (2023)


11842 Crystal structure, DFT calculation, molecular docking, in vitro biological activity evaluation and in silico drug-likeness prediction of (E)-N-(4-bromophenyl)-4-(2-(2-hydroxybenzylidene) hydrazine-1-carbonyl) benzenesulfonamide, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

11843 Xin Xin, Wei Shi, Yu Zhao, et al., Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water, Chem. Phys. (2023)

11844 Rongqian Meng, Jianke Tang, Hong Yang, et al., Overoxidized poly(3,4-ethylenedioxythiophene)-overoxidized polypyrrole composite films with enhanced electrocatalytic ability for rutin and luteolin determination, Front. Chem. Sci. Eng. (2023) (Multiwfn was not properly cited!)

11845 Yingpeng Gu, Yue Sun, Weisheng Zheng, Novel Strategy for Copper Precipitation from Cupric Complexes Wastewater: Catalytic Oxidation or Reduction Self-Decomplexation? J. Hazard. Mater. (2023)

11846 Hongshun Ran, Jie Yin, Jinrui Zhang, et al., Group IIIA Single-Metal Atoms Anchored on Hexagonal Boron Nitride for Selective Adsorption Desulfurization via S–M Bonds, Inorg. Chem. (2023)

11847 Chuanlei Liu, Yuxiang Chen, Guanchu Guo, et al., Interpretable Machine Learning Model for Predicting Interaction Energies between Dimethyl Sulfide and Potential Absorbing Solvents, Ind. Eng. Chem. Res. (2023)

11848 Victor M. Rosas-Garcia, Cristofer Adrián Alanís-Cuevas, Energetics of the non-covalent interactions in the acetonechloroform system by MP2/CBS quantum chemical calculations, ResearchSquare (2023)

11849 Diego Inostroza, Luis Leyva-Parra, Osvaldo Yañez, et al., Searching for Systems with Planar Hexacoordinate Carbons, Atoms, 11, 56 (2023)

11850 Xin-Yi Wang, Zi-Di Yu, Yang Lu, et al., Density of States Engineering of n-Doped Conjugated Polymers for High Charge Transport Performances, Adv. Mater. (2023)

11851 Rongqing Zhang, Haifeng Chen, Qiang Yu, et al., Extraction of bioactive compounds from cinnamon residues with deep eutectic solvents and its molecular mechanism, Chem. Eng. J. (2023)

11852 Shanshan Mao, Tao Shen, Qing Zhao, et al., A range of bifunctional vermiculite-based adsorbents for simultaneous removal of Congo red and permanganate, Coll. Surf. A, 665, 131280 (2023)

11853 Jie Ding, Zhenyuan Teng, Xiaozhi Su, et al., Asymmetrically coordinated cobalt single atom on carbon nitride for highly selective photocatalytic oxidation of CH4 to CH3OH, Chem (2023)

11854 Abhishek Kumar Yadav, Vikas D. Ghule, Srinivas Dharavath, Thermally Stable and Insensitive Energetic Cocrystals Comprising Nitrobarbituric Acid Coformers, Cryst. Growth Des. (2023)

11855 Jian zhao, Zun-Wei Zhu, Dong-Xia Zhao, Zhong-Zhi Yang, Atomic Charges in Molecules Defined by Molecular Real Space Partition into Atomic Subspaces, Phys. Chem. Chem. Phys. (2023)

11856 Namitha Brijit Bejoy, Prahlad Roy Chowdhury, G. Naresh Patwari, Modulating the Roaming Dynamics for the NO Release in ortho-Nitrobenzenes, J. Phys. Chem. Lett., 14, 2816 (2023)

11857 Lili Sun, Zixiao Wang, Zhigang Yang, et al., Virtual screening and structure–activity relationship study of novel BTK inhibitors in Traditional Chinese Medicine for the treatment of rheumatoid arthritis, J. Biomol. Struct. Dyn. (2023)

11858 Zhiquan Zhang, Jianli Liang, Wei Zhang, et al., Modified-pollen confined hybrid system: A promising union for visible-light-driven photocatalytic antibiotic degradation, Appl. Catal. B, 330, 122621 (2023) (Multiwfn was not properly cited!)

11859 Jing-Xuan Zhang, Fu Kit Sheong, Yun-Shu Cui, et al., Eliminating Fragment Group Orbital (eFGO) Analysis for Deciphering Chemical Bonding in Complex Systems, ChemRxiv (2023)

11860 Li-Na Wu, Ming-Yang Li, Jiu-Chang Huang, Guang-Yan Sun, The Effect of Miscibility and Morphology of Porphyrin Donors and Non-Fullerene Acceptors on Exciton Dissociation Processes: A Quantum Chemical and Molecular Dynamics Study, ChemPhotoChem (2023)

11861 Zhen Han, Yubing Si, Xi-Yan Dong, et al., Smart Reversible Transformations between Chiral Superstructures of Copper Clusters for Optical and Chiroptical Switching, J. Am. Chem. Soc. (2023)

11862 Xia Wang, Zeyu Liu, Jiaojiao Wang, et al., Electronic Structure and Aromaticity of an Unusual Cyclo[18]carbon Precursor, C18Br6, Chem. Eur. J. (2023)

11863 Jiahua Mao, Chao Xiao, Dehong Gong, et al., Study on mechanism of cellulose hydrolysis during alkali thermal pretreatment of lignocellulose by density functional theory, Biomass Bioenergy, 172, 106754 (2023) (Multiwfn was not properly cited!)

11864 Niklas Geue, Jackson J. Alcázar, Paola R. Campodónico, Influence of β-Cyclodextrin Methylation on Host-Guest Complex Stability: A Theoretical Study of Intra- and Intermolecular Interactions as Well as Host Dimer Formation, Molecules, 28, 2625 (2023)

11865 Zengbo Ke, Xinhui Fan, Youying Di, et al., A Comprehensive Investigation into the Crystallology, Molecule, and Quantum Chemistry Properties of Two New Hydrous Long-Chain Dibasic Ammonium Salts CnH2n+8N2O6 (n = 35 and 37), Int. J. Mol. Sci., 24, 5467 (2023)

11866 Gourhari Jana, Jose L. Mendoza-Cortes, Thermodynamics, Kinetics, and Optical Properties of Rotaxane: A First-Principles Molecular Dynamics Study, J. Phys. Chem. A (2023)

11867 Xueli Cheng, Yanyun Zhao, Jingjing Liu, et al., Theoretical study on the solvent-free self-catalyzed coupling mechanism of a chiral vicinal diamine and isobutyraldehyde mediated by the outgrowth H2O, ChemistrySelect (2023)

11868 R. Sahana, P. Mounica, P. Dineshkumar, A. Elangovan, et al., Conformers of 1,4-dioxane and their hydrogen bonded complexation with methanol, Vib. Spectrosc. (2023)

11869 Kangbao Zhong, Shihan Liu, Xiaoqian He, et al., Oxidative cyclopalladation triggers the hydroalkylation of alkynes, Chin. Chem. Lett. (2023)

11870 Rosa M. Gomila, Antonio Frontera, Antonio Bauzá, A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies, Int. J. Mol. Sci., 24, 5530 (2023)

11871 Xiao Chen, Yuxiang Bu, Indirect Nuclear Spin-Spin Exchange Coupling through Solvated Electron in Small Sizes of Cyclic and Cage-shaped Perfluoroalkanes, ChemPhysChem (2023)

11872 Jasna Alić, Roman Messner, Marija Alešković, Diamondoid ether clusters in helium nanodroplets, Phys. Chem. Chem. Phys. (2023)

11873 Waqar Ali Zahid, Waqas Akram, Muhammad Fiaz Ahmad, et al., Fine tuning the optoelectronic properties of Dibenzo[b,d]Furan-Centered linear hole transporting materials for perovskite solar cells, J. Phys. Chem. Solids (2023)

11874 Ebrahim Saedi Khosroshahi, Ladan Edjlali, Farnaz Behmagham, et al., Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM, Nanochem Res, 8, 106 (2023)

11875 Junzhu Zeng, Xin Xu, Lei Xue, et al., A Novel Pyridine and Julolidine Based Chemosensor for Al3+ Detection, ChemistrySelect (2023)

11876 Jun Zhang, Zhen Tang, Xiaoyong Zhang, et al., Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States, J. Chem. Theory Comput. (2023)

11877 Zhiyuan Qu, Peng Zhou, Fanyi Min, et al., Bubble wall confinement–driven molecular assembly toward sub–12 nm and beyond precision patterning, Sci. Adv. (2023)

11878 Yingzhe Guo, Zeqian Du, Ting Shi, Structural Analysis of Interactions between Epidermal Growth Factor Receptor (EGFR) Mutants and Their Inhibitors, Biophysica, 3, 203 (2023)

11879 Hong Chen, Zeming Wang, Minhao Li, Weiwei Zuo, Amido-ene(amido) Ni(II)-Catalyzed Highly Enantioselective Transfer Hydrogenations of Ketone: Dual Functions of the Ene(amido) Group, ACS Catal., 13, 4261 (2023)

11880 Wei He, Peixuan Sun, Yuanyuan Zhao, et al., Source toxicity characteristics of short- and medium-chain chlorinated paraffin in multi-environmental media: Product source toxicity, molecular source toxicity and food chain migration control through silica methods, Sci. Total Environ. (2023) (Multiwfn was not properly cited!)

11881 Zhen-Chao Long, Zhiyou Wei, Kai-Wen Liu, et al., Structures and Bonding Properties of Lithium Polysulfide Clusters LiSn−/0(n = 3-5) and Li2S4−/0: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, Phys. Chem. Chem. Phys. (2023)

11882 Nor Ain Fathihah Abdullah, Lim Jun Wei, Khairulazhar Jumbri, Electronic and Topological Properties of UIO66-ILs Interaction through a Computational Study, J. Adv. Res. Appl. Mech., 102, 44 (2023)

11883 Rui Sun, Caixia Yuan, Hua-Jin Zhai, Yan-Bo Wu, NAl4X4+ (X = S, Se, Te): Clusters with a Planar Tetracoordinate Nitrogen and Significantly Improved Stability, J. Chem. Phys. (2023)

11884 Feride Akman, Azize Demirpolat, Aleksandr S. Kazachenko, et al., Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri, Molecules, 28, 2684 (2023)

11885 Zanib ul Ghazali, Humna Zahid, Alvina Rasool, et al., Role of end-capped acceptor moieties on optoelectronic properties of small molecules featuring B–N covalent bond-based organic solar cells, J. Comput. Elect. (2023) (Multiwfn was not properly cited!)

11886 Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, et al., Exploration of Photovoltaic Behavior of Benzodithiophene Based Non-Fullerene Chromophores: First Theoretical Framework for Highly Efficient Photovoltaic Parameters, J. Mater. Res. Technol. (2023)

11887 Nizar Lefi, Aleksandr S. Kazachenko, Murugesan Raja, et al., Molecular Structure, Spectral Analysis, Molecular Docking and Physicochemical Studies of 3-Bromo-2-hydroxypyridine Monomer and Dimer as Bromodomain Inhibitors, Molecules, 28, 2669 (2023)

11888 Guotao Sun, Hua Fang, Fluorescent properties based on ESIPT and TICT of novel acylhydrazone-based probe and its sensing mechanism for Al3+: A TD-DFT Investigation, J. Mol. Liq. (2023)

11889 Mouna MEDIMAGH, Noureddine ISSAOUI, Sofian GATFAOUI, et al., Investigations on the non-covalent interactions, drug-likeness, molecular docking and chemical properties of 1,1,4,7,7- pentamethyldiethylenetriammonium trinitrate by density-functional theory, J. King Saud Univ. (2023)

11890 Xiuqin Dong, Hongkun Mo, Yifei Chen, How the coordination modes change the performance of Rh-PPh3 for complexes catalyst allyl alcohol hydroformylation: A theoretical study, Catal. Commun. (2023)

11891 Jie Yang, Le Chen, Wenyi Tan, et al., MIL-125(Ti)-derived double vacancy-induced enhanced visible-light-driven TiO2 p-n homojunction for photocatalytic elimination of OFL and Cr(VI), J. Environ. Chem. Eng., 11, 109721 (2023)

11892 Zhanbo Cao, Xinwei Huo, Qingfang Ma, et al., TFT-CN/P3HT Blending Active Layer Based Two-Component Organic Field-Effect Transistor for Improved H2S Gas Detection, Sens. Actuat. B (2023) (Multiwfn was not properly cited!)

11893 Yiming Shao, Rui Sun, Wei Wang, Xinrong Yang, et al., Low-cost organic photovoltaic materials with great application potentials enabled by developing isomerized non-fused ring acceptors, Sci. China Chem. (2023)

11894 Lin Tang, Minjie Cao, Can Liao, et al., Prolonging oxidation stability of peony (Paeonia suffruticosa Andr.) seed oil by endogenous lipid concomitants: Phospholipids enhance antioxidant capacity by improving the function of tocopherol, Ind. Crops Prod., 197, 116552 (2023)

11895 Xiao-Yi Zhang, Ya-Ru Zhao, Hong-Xing Li, et al., Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions, Chin. Phys. B (2023)

11896 Yuan Yang, Yun Guo, Xiaocan Jia, et al., An ultrastable 2D covalent organic framework coating for headspace solid-phase microextraction of organochlorine pesticides in environmental water, J. Hazard. Mater. (2023)

11897 Ke Liu, Jing Zhang, Qiyuan Shi, et al., Precise Manipulation of Excited-State Intramolecular Proton Transfer via Incorporating Charge Transfer toward High-Performance Film-Based Fluorescence Sensing, J. Am. Chem. Soc. (2023) (Multiwfn was not properly cited!)

11898 Di Wang, Xiaoli Wei, Shi Shou, Jianhong Gong, Dealkylation in Fluid Catalytic Cracking Condition for Efficient Conversion of Heavy Aromatics to Benzene–Toluene–Xylene, ACS Omega (2023) (Multiwfn was not properly cited!)

11899 Yang Nan, Jiajia Shao, DingLi, et al., Physical mechanisms of contact-electrification induced photon emission spectroscopy from interfaces, Nano Res (2023)

11900 Zujin Bai, Jun Deng, Caiping Wang, et al., Study on the mechanism of lignite oxidation inhibition by antioxidant resveratrol, Energy (2023) (Multiwfn was not properly cited!)

11901 Jian Song, Hongjin Li, Zhongpo Zhou, et al., Design of BPEA-based Derivatives with High Singlet Fission Performance: A theoretical Perspective, Phys. Chem. Chem. Phys. (2023)

11902 Zexiu An, Dongchen Yang, Mingxue Li, et al., Hydroxylation of some emerging disinfection byproducts (DBPs) in water environment: Halogenation induced strong pH-dependency, J. Hazard. Mater., 452, 131233 (2023)

11903 Zhongju Wang, Qianqian Fan, Yubing Si, et al., A Self–Regulatory Organosulfur Copolymer Cathode towards High Performance Lithium–Sulfur Batteries, Energy Storage Mater. (2023)

11904 Hanane Etabti, Asmae Fitri, Adil Touimi Benjelloun, et al., Designing and theoretical study of benzocarbazole-based D-π-D type small molecules donor for organic solar cells, J. Mol. Graph. Model. (2023)

11905 Xinxin Li, Cuiting Yang, Shengjun Du, et al., Dynamic adsorption separation of c-C4F8/C3F8 for effective purification of perfluoropropane electronic gas, Chem. Eng. Sci., 273, 118656 (2023)

11906 Wen-luan Xie, Bin Hu, Yuan-gu Xia, et al., A novel insight into the bimolecular concerted interaction in lignin pyrolysis: Tautomer-assisted hydrogen transfer mechanism, Chem. Eng. J., 463, 142513 (2023)

11907 Xiaoshuo Liu, Rui Wang, Yuqing Wang, et al., Effect of SO2 on HCl removal over ethanol-hydrated CaO adsorbent: Mechanism of competitive adsorption and product layer shielding, Chem. Eng. J. (2023)

11908 Meifang lv, Haoran Wang, Yanbei Chen, et al., Study on the Crystal Structure and Properties of a New Crystal Form: ζ-HMX, J. Phys. Chem. C (2023)

11909 Kainat Ahmed, Maryam Bashir, Rehana Bano, et al., Potent Heteroaromatic Hydrazone Based 1,2,4-Triazine Motifs: Synthesis, Anti-oxidant Activity, Cholinesterase Inhibition, Quantum Chemical and Molecular Docking Studies, J. Mol. Struct. (2023)

11910 Donglai Wei, Yingtao Guo, Yuxian Feng, et al., Synthesis, characterization, DFT studies, and adsorption properties of sulfonated starch synthesized in deep eutectic solvent, Int. J. Biol. Macromol. (2023)

11911 Stanislav Petrovskii, Aleksandra Paderina, Anastasia Sizova, Elena Grachova, Homoleptic Alkynylphosphonium Au(I) Complexes as Push–Pull Phosphorescent Emitters, Inorg. Chem. (2023)

11912 Tao Wang, Abhishek Kumar Gupta, David B. Cordes, et al., Reducing Efficiency Roll-Off in Multi-Resonant Thermally Activated Delayed Fluorescent OLEDs through Modulation of the Energy of the T2 State, Adv. Opt. Mater. (2023)

11913 Ruosong Xie, Ziying Li, Guangfei Qu, et al., The selective and sustainable separation of Cd(II) using C6MImT/[C6MIm]PF6 extractant, Ecotox. Environ. Safe., 255, 114792 (2023)

11914 Lehlohonolo Moherane, Hitler Louis, Ernest. E. Ekereke, et al., Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations, Polycycl. Aromat. Comp. (2023)

11915 Xi Chen, Yin Yang, Hao Wang, Zhenbo Mo, Cooperative Bond Activation and Catalytic CO2 Functionalization with a Geometrically Constrained Bis(silylene)-Stabilized Borylene, J. Am. Chem. Soc. (2023)

11916 Marta Rosa, Wenming Sun, Rosa Di Felice, Interaction of DNA Bases with Gold Substrates, J. Self Assembly Mol. Elect. (2023)

11917 Zhimei Tian, Chongfu Song, Chang Wang, Hai Wu, Hollow polyhedral structures and properties of Ag2n-1Sn− (n = 2–11) clusters: A theoretical study, J. Mol. Model., 29, 105 (2023)

11918 Yue Wu, Xiaoyu Li, Yinhui Li, et al., Porous Aromatic Frameworks as HF Resistant Adsorbents for SF6 Separation at Elevated Pressure, Sep. Purif. Technol. (2023)

11919 Vinylene-linked covalent organic frameworks with manipulated electronic structures for efficient solar-driven photocatalytic hydrogen production, Chin. J. Catal., 47, 171 (2023)

11920 Li Zhang, Jianxiong Tang, Jiejun Li, et al., A novel dopamine electrochemical sensor based on 3D flake nickel oxide/ cobalt oxide @ porous carbon nanosheets/carbon nanotubes/electrochemical reduced of graphene oxide composites modified glassy carbon electrode, Coll. Surf. A (2023)

11921 Binimol Mary Mathew, S. Suma, M.R. Sudarsanakumar, Experimental and theoretical analyses and investigation of intermolecular interactions and antibacterial activity of a novel proton transfer compound:8-hydroxyquinolinium oxalate monohydrate, Heliyon (2023)

11922 Anshuman Bera, Sivaranjana Reddy Vennapusa, Triplet state generation followed by the excited-state intramolecular proton transfer in 3-sulfanylchromen-4-one, J. Photochem. Photobiol. A (2023)

11923 Quanyun Ye, Qingmei Song, Jingyan Zhou, et al., Behavior and fate of short chain chlorinated paraffins (SCCPs) in different oxidation reactions, Chem. Eng. J. (2023)

11924 Stefano Borocci, Felice Grandinetti, Nico Sanna, Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: theoretical insights into structure, stability, and bonding character, Chem. Phys. Lett. (2023)

11925 Hassan H. Hammud, Muhammad Yar, Imene Bayach, Khurshid Ayub, Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study, Nanomaterials, 13, 1121 (2023) (Multiwfn was not properly cited!)

11926 Jin Chen, Jing Tao, Hai-Feng Yu, et al., Highly selective chemosensor for the sensitive detection of Hg2+ in aqueous media and its cell imaging application, Spectrochim. Acta A, 296, 122648 (2023)

11927 One-pot production of 5-methylfurfural (5-MF) and enhanced dewaterability of waste activated sludge by hydrothermal treatment with natural deep eutectic solvents (NADES): Experimental and Theoretical studies, Chem. Eng. J. (2023)

11928 G. Muni Hemalatha, Kandasamy Thirunavukkarasu, C. Ramesh Kumar, et al., Selective Detection of Copper Ions and Biological Activities of Isoniazid Schiff Bases, ChemistrySelect (2023)

11929 Amuthan Dekshinamoorthy, Karthik Krishnan, Shekhar Hansda, et al., Tuning the surface electronic structure of WS2 with Zn- and Cu-Phthalocyanine for Improved Hydrogen Evolution Reaction: Experimental and DFT investigation, FlatChem (2023)

11930 Shanshan Jiang, Fangfang Qi, Donghai Zhang, et al., Carbonyl (C=O)/N-Based Thermally Activated Delayed Fluorescent Materials with High Efficiency and Fast Reverse Intersystem Crossing Rate: A Theoretical Design and Study, New J. Chem. (2023)

11931 Sehrish Sarfaraz, Muhammad Yar, Riaz Hussain, Khurshid Ayub, Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study, Int. J. Hyd. Energy (2023)

11932 Y.-L. Wang, A. G´omez-Avil´es, S. Zhang, et al., Metronidazole photodegradation under solar light with UiO-66-NH2 photocatalyst: Mechanisms, pathway, and toxicity assessment, J. Environ. Chem. Eng., 11, 109744 (2023)

11933 Sebastian Seidenath, Phillip Seeber, Stephan Kupfer, et al., Theoretical insights into the spectroscopic properties of ferrocenyl hetaryl ketones, Spectrochim. Acta A (2023)

11934 Li Sheng, Kai Yang, Jia Chen, et al., Protophilic MOF Enables Ni-Rich Lithium Battery Stable Cycling in a High Water/Acid Content, Adv. Mater. (2023)

11935 Xiaoyu Li, Xuejuan Cao, Ying Yuan, et al., Construction and validation of the average molecular structure model of the bio-oil from solvent-thermal liquefaction of sawdust using molecular characterization and molecular simulation, J. Mol. Liq., 379, 121689 (2023)

11936 Miao Sun, Guochen Ji, Junping Zheng, A hydrogel electrolyte with ultrahigh ionic conductivity and transference number benefit from Zn2+ “highways” for dendrite-free Zn-MnO2 battery, Chem. Eng. J., 463, 142535 (2023)

11937 Chenggen Zhang, Shuyuan Yu, Fei Wang, et al., Insights into the Three-Component Coupling Reactions of Aldehydes, Alkynes, and Amines Catalyzed by N-heterocyclic Carbene Silver: A DFT Study, Catalysts, 13, 646 (2023)

11938 V.S. Jeba Reeda, V. Bena Jothy, Mohd Asif, et al., Synthesis, solvent polarity(polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one, J. Mol. Liq., 380, 121709 (2023)

11939 Huiwen Zheng, Hongzhang Jin, Yan Xu, et al., Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells, Mol. Simulat. (2023)

11940 Jin-Kun Zeng, Huai-Qian Wang, Hui-Fang Li, et al., A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters, Mol. Phys. (2023)

11941 Hui Wang, Bin Li, Xiaoting Wang, et al., First-Principles Study of Square Chalcogen Bond Interactions and its Adsorption Behavior on Silver Surface, Phys. Chem. Chem. Phys. (2023)

11942 Xiang Ding, Jun-Ling Jin, Ji-Feng Yang, et al., Theoretical studies on spiro[acridine-fluorene]-based emitters with efficient thermally activated delayed fluorescence, J. Mol. Struct. (2023)

11943 Zhi-Hui Xie, Chuan-Shu He, Dan-Ni Pei, et al., Efficient degradation of micropollutants in CoCaAl-LDO/peracetic acid (PAA) system: organic radical dominant degradation process, J. Hazard. Mater. (2023) (Multiwfn was not properly cited!)

11944 Panneerselvam Murugesan, Akash Hiregange, Archita Patnaik, Reciprocity of C=O…π Interactions with the Dominant Anion−π on Fullerene (C60) -Amine- Based Organocatalysts: A Mechanistic Elucidation for Addition vs. Decarboxylation Reaction, Phys. Chem. Chem. Phys. (2023)

11945 Shuaijie Jiang, Qing Lang, Tongjie Lu, et al., Electronic structure and detonation property prediction of pentazolate derivatives: aminopentazole, diaminopentazole cations, azopentazole, and 1,2-diazopentazole, J. Mol. Struct. (2023)

11946 Yang Guo, Changqing Su, Hongyu Chen, et al., Separation of azeotrope acetone-methanol mixture at high-concentration conditions: Experimental and theoretical perspective of the molecular packing effects in mesopores, Appl. Surf. Sci. (2023)

11947 Jiping Zhao, Youlong Xu, Wenqiang Hou, et al., An Ultra-Thin, Ultra-High Capacitance Density Tantalum Capacitor for 3D Packaging, Adv. Mater. Technol. (2023)

11948 M. Souilah, M. Hachi, A. Fitri, et al., Efficient tuning of various coumarin based donor dyes with diketopyrrolopyrrole by forming D-A′-π-A structure for high-efficiency solar cells: A DFT/ TD-DFT study, Chem. Data Collect. (2023)

11949 V. Vetrivelan, S. Sakthivel, S. Muthu, Abdulaziz A. Al-Saadi, Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations, RSC Adv., 13, 9539 (2023)

11950 Piotr Matczak, Sławomir Domagała, Wolfgang Weigand, Grzegorz Mlostoń, A comparative analysis of UV-vis transitions in hetaryl and ferrocenyl thioketones, Chem. Phys. (2023)

11951 M. Sumithra, N. Sundaraganesan, R. Rajesh, V. Ilangovan, et al., Electron density, charge transfer, solvent effect and molecular spectroscopic studies on 2,2-Dimethyl-N-pyridin-4-yl-propionamide– a potential antioxidant, Comput. Theor. Chem. (2023) (Multiwfn was not properly cited!)

11952 Zhilin Xi, Tong Xia, Liliang Shen, Lianquan Suo, Synthesis of cardanol grafted hydrophilic polymers and its mechanism of coal dust inhibition, Fuel, 345, 128112 (2023)

11953 Jia Yu Zheng, Junda He, Chang Bao Han, et al., Adsorption-enhanced catalytic oxidation for long-lasting dynamic degradation of organic dyes by porous manganese-based biopolymeric catalyst, Int. J. Biol. Macromol., 237, 124152 (2023)

11954 Xiaorui Wang, Haipei Zou, Huanling Liu, et al., Regulating through space charge transfer in thermally activated delayed fluorescence molecules via donor architectures: Theoretical perspective and molecular design, Phys. Chem. Chem. Phys. (2023)

11955 Yu Jia, Haoran Zhao, Yihang Chen, et al., Experimental study combined with density functional theory and molecular dynamics simulation on the mechanism of glucose alcoholysis reaction, Asia-Pacific J. Chem. Eng. (2023)

11956 Yu Zhao, Menglu Cui, Yongkang Lyu, et al., External Electric Field Effects on AFM-like Magnetism in Nitroxide-Functionalized C+:C Base Pair, J. Chem. Inf. Model. (2023)

11957 Lulin Xu, Yuhang Mo, Ning Su, et al., D-O-A based organic phosphors for both aggregation-induced electrophosphorescence and host-free sensitization, Nat. Commun., 14, 1678 (2023)

11958 Hualei zhang, Zheng Lin, Pinit Kidkhunthod, Jia Guo, Stable Immobilization of Nickel Ions on Covalent Organic Frameworks for Panchromatic Photocatalytic Hydrogen Evolution, Angew. Chem. (2023)

11959 Zongwei Hao, Huajian Xu, Yiyang Yu, et al., Preparation of the starch-lipid complexes by ultrasound treatment: Exploring the interactions using molecular docking, Int. J. Biol. Macromol., 237, 124187 (2023)

11960 Nur Adlin Sofiya Mohammad Fuad, Lee Sin Ang, Nur Najwa Alyani Mohd Nabil, Norlin Shuhaime, Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface, Trends in Sci., 20, 6558 (2023)

11961 Ibrahim Waziri1, Grema A. Mala, Ibrahim M. Wakil, et al., Template Synthesis of Ni(II) and Zn(II) Complexes Derived from N2O2Donor Symmetrical Tetradentate Ligands System: Comparative Antioxidant, Xanthine inhibitory, and Computational Studies, Arid Zone J. Basic Appl. Res., 2, 30 (2023) (Multiwfn was not properlyc cited!)

11962 Luis A. Ortiz-Rodríguez, Glesmarie Ortiz-Zayas, Marvin Pollum, et al., Intramolecular Charge Transfer in the Azathioprine Prodrug Quenches Intersystem Crossing to the Reactive Triplet State in 6-Mercaptopurine, ChemRxiv (2023)

11963 Mrinal Kanti Dash, Santanab Giri, Indrajit Chakraborty, et al., Li(0)-Pyridine(1:1) Template for Efficient Hydrogen Storage, ES Mater. Manufact. (2023)

11964 Ghasem Rahimi, Saghar Yousefnia, Lúcio Angnes, Masoud Negahdary, Molecular level Solvent interaction (microscopic), Electronic, Covalent assembly (RDG, AIM & ELF), ADMET prediction and anti-cancer activity of 1-(4-Fluorophenyl)-1-propanone): cytotoxic agent, J. Mol. Liq. (2023)

11965 Lixia Chen, Xiangjun Li, Tingting Tian, et al., Enantioseparation and mechanism study on baclofen by capillary electrophoresis and molecular modeling, J. Pharm. Biomed. Anal., 229, 11537 (2023)

11966 Jingna Liu, Bingqing Chen, Qianyi Hu, et al., Pectin grafted with resorcinol and 4-hexylresorcinol: Preparation, characterization and application in meat preservation, Int. J. Biol. Macrmol., 237, 124212 (2023)

11967 Talha Hassan, Muhammad Adnan, Riaz Hussain, et al., Molecular Engineering of Pyran-Fused Acceptor-Donor-Acceptor type Non-Fullerene Acceptors for Highly Efficient Organic Solar Cells-A DFT Approach, J. Phys. Org. Chem. (2023)

11968 Liyuan Lin, Yuan-Lin He, Yi Liu, et al., Comparative in silico and in vitro study of the stability and biological activity of an octapeptide from microalgae Isochrysis zhanjiangensis and its truncated short peptide, Food Funct. (2023)

11969 Yun Xiong, Shicheng Dong, Shenglai Yao, et al., A class of non-aromatic 1,3-disilapyrroles acting as stable organosilicon-based triplet diradicals, Nat. Synth. (2023)

11970 Mohsen Hemmati Chegeni, Mina Hemmati Chegeni, Amir Eskanlou, et al., Stability of gold–polysulphide species: a DFT insight, Bull. Mater. Sci., 46, 57 (2023)

11971 Hitler Louis, Ismail O. Amodu, Ededet A. Eno, et al., Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube, Chem. Africa (2023) (Multiwfn was not properly cited!)

11972 Nimra Maqsood, Areeba Asif, Muhammad Ans, et al., Molecular Engineering of Bicarbazole-based Donor Molecules with Remarkable Photovoltaic Parameters for Organic solar cells, Optik (2023)

11973 Pratik Dey, Samiul Islam, Saikat Kumar Seth, Quantitative analysis of the interplay of hydrogen bonds in M(II)-hexaaqua complexes with HMTA [M(II) = Co(II), Mg(II); HMTA = hexamethylenetetramine], J. Mol. Struct. (2023)

11974 Cemal Parlak, Özgür Alver, Özge Bağlayan, Onur Demirel, Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective, Cumhuriyet Sci. J., 44, 188 (2023)

11975 Şukriye Çakmak, MuhammetSerdar Çavuş, Novel Bis-1,3,4-Thiadiazoles Derivatives: Synthesis, Spectroscopic Characterization, DFT Calculations and Evaluation of their Antimicrobial and Antioxidant Activities, Cumhuriyet Sci. J., 44, 81 (2023)

11976 Dara muhammed Aziz, Sanagr Ali Hassan, Dyari Mustafa Mamand, Karzan Qurbani, New Azo-Azomethine Derivatives: Synthesis, Characterization, Computational, Solvatochromic UV‒Vis Absorption and Antibacterial Studies, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

11977 Ranjeev Kumar Parashar, Suchita Kandpal, Prasanta Bandyopadhyay, et al., Molecular lighting goes less powering, Arxiv (2023)

11978 Tongyu Li, Qingsong Cao, Linglong Yao, et al., Detection and Density Functional Theory Study of Nitroaromatic by the C^N Type Iridium Fluorescent Probe, JOURNAL OF LIAONING PETROCHEMICAL UNIVERSITY, 43, 13 (2023) (Multiwfn was not properly cited!)

11979 Ben He, Yun Yu, Xun Gong, et al., Mechanism of acid-catalyzed pyrolysis of levoglucosan: Formation of anhydro-disaccharides, Fuel, 345, 128242 (2023)

11980 Jiangxue Ning, Qinyuan Qiu, Haixia Ma, Liyu Chen, Development and catalytic mechanism of ionic liquid catalysts for polyoxymethylene dimethyl ethers, Chem. Phys. Lett. (2023)

11981 Xiaohua Yang, Xiangyang Liu, Jinhui Han, et al., Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study, J. Phys. Chem. B (2023)

11982 N. Kanagathara, V.J. Thanigaiarasu, V. Ragavendran, et al., Quantum computational investigation into structural, spectroscopic, topological and electronic properties of L-histidinium-L-tartrate hemihydrate: Nonlinear optical organic single crystal, Heliyon, 9, e14879 (2023)

11983 Yujie Yang, Jiaqiang Wang, Jie Yang, et al., Photo-Responsive Radical Afterglow of Carboxylic Acids with Tunable Spin Populations and Hole-Electron Distributions, Angew. Chem. (2023)

11984 Rui Zhao, Xianzhen Xu, Yue Zhou, et al., Study on the structural characteristics and interaction mechanisms of ionic liquid mixtures with a common imidazolium cation, J. Mol. Liq. (2023)

11985 Yue Shen, Jia-wang Hou, Yun-ting Liu, et al., Deep insight into the charge-transfer cocrystals: Decreasing structural overlap induced bathochromically shift emission, Dyes Pigments, 215, 111277 (2023)

11986 Li-Xia Bai, Jorge Barroso, Mesías Orozco-Ic, et al., CAl11-: A molecular rotor with a quasi-planar tetracoordinate carbon, Chem. Commun. (2023)

11987 Ze Yu, Yufeng Mao, Anqi Lv, et al., Fluorescence enhancement of organic aggregates induced by bromine substituents: Heavy-atom effect and vibronic coupling, Dyes Pigments, 215, 111269 (2023)

11988 Poonam Bhadoria, Venkatnarayan Ramanathan, Computational underpinnings for the dimerization of para-aminothiophenol to dimercaptoazobenzene on copper surface, Chem. Phys., 571, 111910 (2023)

11989 Wen Liu, Sian Chen, Wen Li, et al., A molecular dynamics study on polybenzimidazole based proton exchange membrane with dual proton conductors, J. Membrane Sci. (2023)

11990 Xue Wei, Wei-Bo Cui, Feng-Yi Sun, et al., Photophysical properties of Pt(II) and Pd(II) complexes for two-photon photodynamic therapy: A computational investigation, Dyes Pigments (2023)

11991 Gao-yu Zhao, Shan Hu, Shu-chang Luo, et al., Electronic effect of substituents regulates the photocatalytic activity of PhC2Cu, J. Alloys Comp., 949, 169885 (2023)

11992 Guo Li Chen, Yu Quan Yuan, Chun Ping Wang, et al., Structural and electronic properties of neutral boron clusters doped with two potassium atoms, J. Korean Phys. Soc. (2023) (Multiwfn was not properly cited!)

11993 Zijian Zhou, Haixing Meng, Feiyang Li, et al., Highly Luminescent Nonclassical Binuclear Manganese(II) Complex Scintillators for Efficient X-ray Imaging, Inorg. Chem. (2023) (Multiwfn was not properly cited!)

11994 Gerald J. Tanoury, Satish Kumar Iyemperumal, Elaine C. Lee, Toward a Combined Molecular Dynamics and Quantum Mechanical Approach to Understanding Solvent Effects on Chemical Processes in the Pharmaceutical Industry: The Case of a Lewis Acid-Mediated SNAr Reaction, Org. Process Res. Dev. (2023)

11995 Pengfei Cheng, Xuqiang Zhao, Xuwen Chen, et al., Improving the non-radical/radical transformation efficiency of halogenated polycyclic aromatic hydrocarbons by using metal ion-exchanged cryptomelane-type OMS-2 under moisture-unsaturated conditions, J. Cleaner Prod. (2023) (Multiwfn was not properly cited!)

11996 Honghong Xu, Yan Yu, Lu Chen, et al., A theoretical study of the ESIPT mechanism for the 2-butyl-4-hydroxyisoindoline-1, 3-dione probe, Comput. Theor. Chem. (2023)

11997 Hadi Mohammadi, S. M. Azami, Hashem Rafii-Tabar, Density functional theory computation of the intermolecular interactions of Al2@C24 and Al2@Mg12O12 semiconducting quantum dots conjugated with the glycine tripeptide, RSC Adv., 13, 9824 (2023)

11998 Long Zhou, Bin Zheng, Kai Zhang, et al., Enhanced degradation of monobrominated diphenyl ether by sophorolipid modified nanoscale zerovalent iron: Reactivity, electron selectivity, and mechanism, J. Environ. Chem. Eng. (2023)

11999 David I. Ugwu, Fredrick C. Asogwa, Sunday G. Olisaeloka, et al., Anti-hypertensive properties of 2-[N-(4-methylbenzenesulfonyl)-1- phenylformamido]-n-(4-nitrophenyl)-3-phenylpropenamide: Experimental and theoretical studies, Chem. Phys. Impact, 6, 100158 (2023) (Multiwfn was not properly cited!)

12000 Keren Lu, Zhiren Zhao, Jin Cui, et al., The immobilization of Sr(ll) and Co(ll) via magnetic easy-separation organophosphonate-hydroxyapatite hybrid nanoparticles, Sep. Purif. Technol., 315, 123750 (2023) (Multiwfn was not properly cited!)

12001 Xueli Cheng, Xiulun Zhang, Yanyun Zhao, Linhai Zhuo, Theoretical investigation of the borazine B9N9 monocyclic ring, Chem. Phys. Lett., 821, 140476 (2023)

12002 Cheng Peng, Yi Zhang, Yong Wang, et al., Theoretical exploration of the mechanisms on the iron complexes catalyzed ammonia borane dehydrogenation and polyaminoborane formation, Int. J. Hyd. Energy (2023)

12003 Ying Sun, Yang Ye, Luguang Qi, et al., Tuning Solid-State Emission of 9-Anthraldehyde through Cocrystal Engineering, Crystals, 13, 595 (2023)

12004 Miriam Calabrese, Sergi Burguera, Giuseppe Resnati, Antonio Frontera, Group-10 π-hole⋯dz2[MII] interactions: a theoretical study of model systems inspired by CSD structures, Dalton Trans. (2023)

12005 Chengyao Zhao, Yiming Lin, Qiaoyan Lin, et al., C-P/C=O bonds assisted desolvation effect in ultra-micropores carbon for boosting Zn-ion storage capability, Energy Storage Mater., 58, 332 (2023)

12006 Juan Manuel Germ´an Acacio, Sim´on Hern´andez-Ortega, Everardo Jaime-Ad´an, Jes´us Vald ´es-Mart´ınez, A novel use of an oxime molecule as supramolecular tecton. Synthesis of a Pt (II) 2D network., J. Mol. Struct. (2023)

12007 Yang Zhang, Ye Song, Jie Liu, In Situ Polymerization Anchoring Effect Enhancing the Structural Stability and Electrochemical Performance of the LiNi0.8Co0.1Mn0.1O2 Cathode Material, ACS Appl. Mater. Interfaces (2023) (Multiwfn was not properly cited!)

12008 K. Ravi Singh, T. N. Lohith, T. Ananth Nag, et al., Structure property relationship in two thiazole derivatives: Insights of crystal structure, Hirshfeld surface, DFT, QTAIM, NBO and molecular docking studies, Mol. Cryst. Liq. Cryst. (2023)

12009 Zhenping Tang, Feiyu Zhu, Tianyun Jiang, et al., Oxygen-containing functional groups enhance uranium adsorption by aged polystyrene microplastics: experimental and theoretical perspectives, Chem. Eng. J. (2023)

12010 Lamia KARA ZAITRI, Sidi Mohamed MEKELLECHE, Quanto-chemical insight into the singlet-triplet energy gap of diazine-based TADF blue emitters for OLED devices, ResearchSquare (2023)

12011 Shuaibo Qin, Peng Jin, Electrocatalytic hydrogen evolution on the MoS2/C60 heterostructure: Reaction mechanism and activity improvement, Appl. Surf. Sci., 624, 157163 (2023)

12012 Zhanling Ma, Shaojie Qin, Yuan Yao, et al., Directed synthesis of nylon 5X key monomer cadaverine with alkaline metal modified Ru@FAU catalysts, Appl. Catal. A, 658, 119172 (2023)

12013 Li Guan, Yongbao Mao, Yanyan Zhou, et al., Polymethine chain modified trimethine cyanine based fluorescent probe to selectively light up G-quadruplexes DNA in mitochondria, Dyes Pigments, 215, 111286 (2023)

12014 Ana G.N. Camara, Francisco W.Q. Almeida-Neto, YanaL.C. Silva, et al., IR and UV-VIS spectroscopic characterization of norbadione A and study of the electronic properties of other pigments derived from pulvinic acid, J. Mol. Struct., 1285, 135491 (2023)

12015 Lijun He, Zhiyang Xie, Xing Long, et al., Potential differentiation of successive SARS-CoV-2 mutations by RNA: DNA hybrid analyses, Biophys. Chem., 297, 107013 (2023)

12016 Rui-Qi Jia, Yi-Hang Xu, Jiao-Jiao Zhang, et al., A novel phase change absorbent with ionic liquid as promoter for low energy-consuming CO2 capture, Sep. Purif. Technol., 315, 123740 (2023)

12017 R.A. Mendes, V.A.S. da Mata, R.L.A. Haiduke, An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors, J. Photochem. Photobiol. A, 441, 114738 (2023)

12018 Zhiyong Zheng, Yuehua Deng, Weining Xie, et al., Co-Former Screening Method for Multicomponent Crystals Based on Partial Least Squares Regression: A Case Study of Ciprofloxacin, Cryst. Growth Des. (2023) (Multiwfn was not properly cited!)

12019 Taejin Choi, Juhyung Lim, Daiki Minami, et al., Effect of Organic Molecular Volume on Organic Photodiodes, Adv. Opt. Mater. (2023)

12020 Qi Xu, Liang Liu, Hengtong Xia, et al., Nanoarchitectonics of Co9S8/Zn0.5Cd0.5S nanocomposite for efficient photocatalytic hydrogen evolution, Coll. Surf. A, 667, 131404 (2023)

12021 Burcu Dedeoglu, Ayse Gul Gurek, Yunus Zorlu, Mehmet Menaf Ayhan, Engineering Supramolecular Helical Assemblies via Interplay between Carbon(sp) Tetrel and Halogen Bonding Interactions, Phys. Chem. Chem. Phys. (2023)

12022 Corentin Lefebvre, Hassan Khartabil, Eric Hénon, New insight into atomic-level interpretation of interactions in molecules and reacting systems, Phys. Chem. Chem. Phys. (2023)

12023 Yanwei Chi, Mengyao Xu, Yue Liang, et al., Theoretical study on the mechanism of aggregation-induced emission in red thermally activated delayed fluorescence molecules: trans/cis-arrangement effect, Org. Elect., 119, 106811 (2023)

12024 Rou Wang, Shuo Liu, Hongyun Chen, et al., Synthesis and luminescence properties of the four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes with different bisphosphine ligands, J. Mol. Struct., 1285, 135504 (2023)

12025 Jiani Xu, Tingting Xiao, Jun Chen, et al., Theoretical study into effects of different substituents on the structure and properties of Keto-RDX compounds, Comput. Theor. Chem., 1224, 114111 (2023)

12026 Songqing Shi, Shucheng Huang, Wu Shao, et al., The application of a novel D−A− π − A phenothiazine-based organic dye with N719 in efficient parallel tandem dye-sensitized solar cells, Synth. Metals, 295, 117344 (2023)

12027 Yanxun Li, Congcong Li, Xiaoqiang Gao, Hekun Lv, 3,4,5-Trimethoxycinnamic acid in aqueous co-solvent solutions of isopropanol/acetone/methanol/ethanol: Solubility, preferential solvation and intermolecular interactions, J. Chem. Thermodyn., 183, 107055 (2023)

12028 Jian-Peng Hu, Qi Lin, Hong Yao, et al., Rationally Designed a silent AIE oxidation platform based on pillar[5]arene for and vitamin C (Vc) sensor, J. Photochem. Photobiol. A (2023) (Multiwfn was not properly cited!)

12029 Johanna Rogvall, Roshan Singh, Morgane Vacher, Marcus Lundberg, Sensitivity of Kb mainline X-ray emission to structural dynamics in iron photosensitizer, Phys. Chem. Chem. Phys. (2023)

12030 Alexander S. Novikov, Dmitrii S. Bolotin, Cooperative Catalysis Involving Hydrogen and Halogen Bond Donors: A Computational Study on the Thiourea–Iodonium System, ChemRxiv (2023)

12031 Qian Yan, Runhua Yao, Guozheng Li, et al., Enhanced π-conjugation in hybridized local and charge transfer state by intramolecular hydrogen bonding to construct efficient red emitters for OLEDs and cellular imaging, Dyes Pigments, 215, 111290 (2023)

12032 Eugene Katlenok, Maxim L. Kuznetsov, Nikolay A. Semenov, et al., A New Look at the Chalcogen Bond: π-Hole-based Chalcogen (Se, Te) Bonding Which Does Not Include a σ-Hole Interaction, Inorg. Chem. Front. (2023)

12033 Wen-Jing Tang, Hu Yang, Su-Kao Peng, et al., Multistimuli-responsive behaviors of a phosphorescent Cu3pyrazolate3 complex for luminescent logic gates and encrypted information transformation, Inorg. Chem. Front. (2023)

12034 M. Souilah, M. Hachi, A. Fitri, et al., Efficient tuning of various coumarin based donor dyes with diketopyrrolopyrrole by forming D-A′-π-A structure for high-efficiency solar cells: A DFT/ TD-DFT study, Chem. Data Collect., 45, 101017 (2023)

12035 Qing Sun, Jingsi Chen, Ziqian Zhao, Tailored pH-triggered surfactant for stepwise separation of a three-component mineral system, Sep. Purif. Technol., 316, 123753 (2023)

12036 Goodness J. Ogunwale, Hitler Louis, Tomsmith O. Unimuke, et al., Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca12O12 Nanocages: An Intuition from DFT, ACS Omega (2023)

12037 Daiki Shimizu, Hikaru Sotome, Hiroshi Miyasaka, Kenji Matsuda, Optically distinguishable electronic spin isomers of a stable organic diradical, ChemRxiv (2023)

12038 Wei Li, Chuanding Dong, Xiaodong Wang, et al., POSS@TiCl4 nanoparticles: A minimalism styled Ziegler-Natta catalytic system, J. Catal., 421, 384 (2023)

12039 Chenhui Liu, Meiqing Chen, Quanyun Ye, et al., Insights into multi-pathway peroxymonosulfate activation by copper-doped Ca/Mn perovskite oxides for diethyl phthalate degradation, J. Environ. Chem. Eng., 11, 109845 (2023)

12040 Hongda Cai, Hui Lu, Baipei Liu, et al., Regulating the photophysical properties of ESIPT-based fluorescent probes by functional group substitution: a DFT/TDDFT study, J. Mol. Model., 29, 126 (2023)

12041 R. Ghiasi, M. Rahimi, Solvent Effect on the Nonlinear Optical Property in Cr(CO)3L Complexes (L = η6-Benzene and η6-Graphene): A Theoretical Study, Russ. J. Phys. Chem. B, 17, 27 (2023)

12042 Leandro D. Mena, María T. Baumgartner, Lactim or lactam? A theoretical study on the possibility of excited-state intramolecular proton transfer in hydroxyphenyl-imidazo-isoindoles, J. Lumin. (2023)

12043 Ganesan Paramasivam, Sangaraju Sambasivam, Mahesh Kumar Ravva, Designing Donor-Acceptor-Donor (D-A-D) Type Molecules for Efficient Hole-Transporting in Perovskite Solar Cells – A DFT Study, ChemistrySelect (2023)

12044 Xiaofei Jia, Zhe Shu, Xiu-Xiu Zhao, et al., Co-Catalysis of Rhodium/Phosphoramidite Catalyst and ZSM-35(10) for Tandem Hydroformylation–Acetalization of Olefins, Chem. Commun. (2023)

12045 Guangchao Liang, Min Zhang, Insights into the Fluxional Processes of Monomethylcyclohexenyl Manganese Tricarbonyl, Molecules, 28, 3232 (2023)

12046 Guo Chen, Caoping Niu, Wenming Xia, et al., Route to stabilize cubic gauche polynitrogen to ambient conditions via surface-saturation by hydrogen, Arxiv (2023)

12047 Hongxiang Wang, Qiao Zhou, Peng Song, Mechanism Research on Excited-State Photoinduced Electron Transfer in a Pyrazine Derivative under an External Electric Field, J. Phys. Chem. A (2023)

12048 Michael Zambrano-Angulo, Ricardo Pino-Rios, Eduardo Pino-López, Gloria Cárdenas-Jirón, Theoretical Study of Lithium Oxide Clusters Adsorbed on Anatase TiO2 Surface, Surf. Interf. (2023)

12049 Chao Zhang, Xiaowei Wu, Jian-Guo Zhang, Unrevealing the phase transition of high-performing high-nitrogen energetic material 1,5-diaminotetrazole-4: N-oxide via first-principles studies, Mater. Today. Commun., 35, 105940 (2023)

12050 Chen Xu, Zuxin Xu, Wenhai Chu, Identification of high oxygen-consuming substances in stormwater drainage systems illicitly connected with sewage system, J. Environ. Sci. (2023)

12051 Chaobin Ren, Abolghasem Jouyban, Hongkun Zhao, Bisacodyl in aqueous co-solvent solutions of isopropanol/methanol/ethanol: Solubility modeling, preferential solvation and density functional theory study, J. Chem. Thermodyn. (2023)


12053 Xueting Mu, Fei You, Jinkang Ma, et al., Design, synthesis and characterization of a novel oxygen-containing heterocycle crystal with NLO properties, Optik (2023)

12054 Xue-Meng Wu, Jin-Yun Wang, Ya-Zi Huang, Zhong-Ning Chen, Scissor-like Au4Cu2 Cluster with Phosphorescent Mechanochromism and Thermochromism, Molecules, 28, 3247 (2023)

12055 Wanxiang Zhang, Yan Wang, Shuhang Ren, et al., Novel Strategy of Machine Learning for Predicting Henry’s Law Constants of CO2 in Ionic Liquids, ACS Sustainable Chem. Eng. (2023)

12056 Wen Qian, Jing Huang, Shitai Guo, et al., Searching for the Analogues of 1,1-Dinitro-2,2-Diamino Ethylene (FOX-7) By High-Throughput Computation and Machine Learning, FirePhysChem (2023)

12057 Takuya Shimajiri, Discovery of Flexible Bonds Based on an Extremely Elongated C–C Single Bond, The Nature of Ultralong C–C Bonds (2023)

12058 Jingxue Wang, Xiaonan Zhou, Juncheng Hao, et al., Sustainable self-powered degradation of antibiotics using Fe3O4@MoS2/PVDF modified pipe with superior piezoelectric activity: Mechanism insight, toxicity assessment and energy consumption, Appl. Catal. B, 331, 122655 (2023)

12059 Yongpan Tian, Fan Zhang, Juan Xie, et al., Electrophilic substitution reactivity prediction of crown ether derivatives, J. Phys. Org. Chem. (2023)

12060 Walaa. S.S. Alblozy, Ahmed A. K. Mohammed, refaat M. Mahfouz, Computational study and quantum – chemical investigation on bambuterol hydrochloride compound drug: ADFT approach, ResearchSquare (2023) (Multiwfn was not properly cited!)

12061 Kangliang Pan, Zhiwei Liu, Zhaodong Li, et al., Identifying fungicide difenoconazole as illegal growth regulator in vegetable: Computer-aided hapten similarity to enhance sensitivity of immunoassay, Anal. Chim. Acta (2023)

12062 Kangliang Pan, Zhiwei Liu, Zhaodong Li, et al., Identifying fungicide difenoconazole as illegal growth regulator in vegetable-Computer-aided hapten similarity to enhance sensitivity of immunoassay, Anal. Chim. Acta (2023) (Multiwfn was not properly cited!)

12063 Sujithra Balasubramanian, Ponnusami Venkatachalam, Valorization of rice husk agricultural waste through lignin extraction using acidic deep eutectic solvent, Biomass Bioenergy (2023) (Multiwfn was not properly cited!)

12064 Yue-Hong Yin, Jing Chen, Two Quasi-Degenerate Isomers of Mo13, J. Clust. Sci. (2023)

12065 Meysam Madadi, Mahdy Elsayed, Guojie Song, et al., Biphasic lignocellulose fractionation for staged production of cellulose nanofibers and reactive lignin nanospheres: A comparative study on their microstructures and effects as chitosan film reinforcing, Chem. Eng. J. (2023)

12066 De Bai, Jiahong Huang, Yiyang Bo, et al., Ionic Liquid-Assisted Antibacterial Membranes: Successful Preparation and Enhanced Antibacterial Effect, ACS Sustainable Chem. Eng. (2023) (Multiwfn was not properly cited!)

12067 Mohamed Azzouzi, Zainab El Ouafi, Omar Azougagh, et al., Design, Synthesis, and Computational Studies of Novel Imidazo[1,2-a]pyrimidine Derivatives as Potential Dual Inhibitors of hACE2 and Spike Protein for Blocking SARS-CoV-2 Cell Entry, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

12068 Fayan Zhu, Daniel T. Bowron, Sabrina Gärtner, et al., Structural Analysis of Potassium Borate Solutions, Phys. Chem. Chem. Phys. (2023)

12069 Chunhai Yang, Xue Li, Ning Zhou, et al., The relationships between direct substituents, aromaticity and kinetic stability of pentazole ring, FirePhysChem (2023)

12070 Li-Xia Bai, Jin-Chang Guo, CAl4X4 (X = Te, Po): Double Aromatic Molecular Stars Containing Planar Tetracoordinate Carbon Atoms, Molecules, 28, 3280 (2023)

12071 Zhiwei Ma, Yuyuan Wang, Yanyan Liu, et al., Constructing high-efficiency aggregation-induced delayed fluorescence molecules and OLEDs applying C-H···N hydrogen bond manipulation strategy, Dyes Pigments, 215, 111298 (2023)

12072 Song Ding, Zhiwei Bao, Yiwei Wang, et al., Excellent high-temperature dielectric energy storage of flexible all-organic polyetherimide/poly(arylene ether urea) polymer blend films, J. Power Sources, 570, 233053 (2023)

12073 Ningning Tang, Jiadong Zhou, Liangxuan Wang, Anomalous deep-red luminescence of perylene black analogues with strong π-π interactions, Nat. Commun., 14, 1922 (2023)

12074 Shideng Yuan, Xueyu Wang, Zhaoli Jiang, et al., Contribution of air-water interface in removing PFAS from drinking water: adsorption, stability, interaction and machine learning studies, Water Res. (2023)

12075 Jinghua Tan, Fengyun Xie, Jie Huang, et al., Rational design of high-performance soluble intrinsic black polyimide with full absorption of visible light, Eur. Polym. J. (2023)

12076 Zonghua Wang, Mingzhe Chen, Bohao Lu, et al., Effect of Hydrogen Bonds on CO2 Capture by Functionalized Deep Eutectic Solvents Derived from 4-Fluorophenol, ACS Sustainable Chem. Eng. (2023)

12077 Yong-Qi Ding, Fei Ying, Ying Li, et al., Conversion of Dinitrogen and Oxygen to Nitric Oxide Mediated by Triatomic Yttrium Cations: Reversible N–N Bond Switching, Inorg. Chem. (2023)

12078 Hai-Ru Li, Ceng Zhang, Wan-Biao Ren, et al., Geometric structures and hydrogen storage properties of M2B7 (M=Be, Mg, Ca) clusters, Int. J. Hyd. Energy (2023)

12079 Junling Liu, Xicheng Bao, Yesheng Hao, et al., Role of the Polar Proportion of Compound Collectors in Low-Rank Coal Flotation Upgrading: Insights from the Molecular Scale, Minerals, 13, 524 (2023)

12080 X. D. Divya Dexlin, J. D. Deephlin Tarika, A. Arun Kumar, T. Joselin Beaula, Hypothetical confirmation for the anti-bacterial compound potassium succinate-succinic acid in comparison with certain succinate derivatives, J. Biomol. Struct. Dyn. (2023)

12081 Sehrish Sarfaraz, Muhammad Yar, Nadeem S. Sheikh, et al., Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction, ACS Omega (2023) (Multiwfn was not properly cited!)

12082 Misbah Asifa, Hasnain Sajidb, Khurshid Ayuba, et al., Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight, J. Mol. Graph. Model. (2023) (Multiwfn was not properly cited!)

12083 Yunpeng Jin, Jingying Chu, Xinyue Ma, et al., Design and synthesis of three new D-A multifunctional stimulus response compounds, Inorg. Chim. Acta (2023) (Multiwfn was not properly cited!)

12084 Ming Yang, Liming Xie, Yuan-Qiu-Qiang Yi, et al., Solution-Processable Small-Molecule Hole Transport Material for High-Performance QLED via Manipulating Dipole Moments, Adv. Mater. Technol. (2023)

12085 Yanan Shi, Lingyun Zhu, Yangjun Yan, et al., Small Energetic Disorder Enables Ultralow Energy Losses in Non-Fullerene Organic Solar Cells, Adv. Energy Mater. (2023)

12086 Matthieu Cavailles, Oleg A. Filippov, Vincent César, et al., Half-Sandwich Manganese Complex Bearing Fused Oxazoline-NHC Ligand: Conformational Analysis and Evaluation in Asymmetric Ketone Hydrosilylation, Eur. J. Inorg. Chem. (2023)

12087 Jyotshna Saikia, Th. Gomti Devi, T. Karlo, A combined spectroscopic and quantum chemical approach to study the molecular interaction between anti-inflammatory drug Hydrocortisone and amino acid L-Phenylalanine, J. Mol. Struct. (2023)

12088 Lihong Yao, Wenjun Ye, Sisi Wang, et al., Synthesis, crystal structure and DFT study of tert-butyl 6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- 1H-indole-1-carboxylate, Mol. Cryst. Liq. Cryst. (2023)

12089 Zhongmin Wang, Jing Qu, Yanxiang He, et al., Exceptional Alkaline Hydrogen Evolution by Molybdenum-Oxide-Nitride-based Electrocatalysts with Fast Water-Dissociation and Hydrogen-Adsorption Kinetics, Mater. Chem. Front. (2023)

12090 Jamelah S. Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, et al., Insights on adsorption properties of a DNA base, guanine on nano metal cages (Ag24/Au24/Cu24): DFT, SERS, NCI and solvent effects, J. Mol. Struct. (2023)

12091 Lu Liu, Yiran Chen, Shunlin Li, et al., Enhanced Electrocatalytic Cathodic Degradation of 2,4-Dichlorophenoxyacetic Acid Based on a Synergistic Effect Obtained from Co Single Atoms and Cu Nanoclusters, Appl. Catal. B (2023)

12092 Qian Liu, Kangping Cui, Minshu Cui, et al., Co-modification of carbon and cyano defect in g-C3N4 for enhanced photocatalytic peroxymonosulfate activation: Combined experimental and theoretical analysis, Sep. Purif. Technol. (2023)

12093 Kanglong Guo, Chunlei Zhu, Huaping Wang, et al., Conductive Li+ Moieties-Rich Cathode Electrolyte Interphase with Electrolyte Additive for 4.6 V Well-Cycled Li||LiCoO2 Batteries, Adv. Energy Mater. (2023)

12094 Ying-Feng Hsu, Jye-Shane Yang, Twisted intramolecular charge-transfer state of trans-3-(N,N-Dimethylamino)-4'-cyanostilbene: The C−C bond twisting, J. Chin. Chem. Soc. (2023)

12095 Mingchao Yu, Meidai Liang, Qi An, et al., Versatile Solid Modifications of Multicomponent Pharmaceutical Salts: Novel Metformin–Rhein Salts Based on Advantage Complementary Strategy Design, Pharmaceutics, 15, 1196 (2023)

12096 Suman Lahkar, Shahnaz Ahmed, Anindita Bora, et al., Modulation of electronic density states of carbon atom via multifaceted Cu doped Co2P particle for robust and efficient electrocatalytic hydrogen evolution reaction in aqueous acidic medium, Electrochim. Acta (2023)

12097 Fengzhu Li, Xiang Deng, Zhangsheng Shi, et al., Hydrogen-bond-bridged intermediate for perovskite solar cells with enhanced efficiency and stability, Nature Photonics (2023)

12098 Bing Wang, Qi Fang, π-Extended Octupolar Cyclized Indole Tetramer and Trimer Derivatives with Second- and Third-Order Nonlinear Optical Properties, J. Org. Chem. (2023)

12099 Jingjing Yao, Jiayi Wen, Haipu Li, et al., Complexation determines the removal of multiple tetracyclines by ferrate, Sep. Purif. Technol., 316, 123804 (2023)

12100 Shweta Kalra, Spatially Well-Defined Silylene Transition-Metal Complexes in Selective Catalysis, PhD dissertation of Technischen Universität Berlin (2023)

12101 T. N. Borodina, V. I. Smirnov, V. Yu. Serykh, I. B. Rozentsveig, Structural and theoretical study of π-stacking interactions in new complexes based on CuCl2 and 3-sulfonamide-substituted imidazo[2,1-b]thiazoles, J. Mol. Model., 29, 136 (2023)

12102 Ededet A. Eno, Hitler Louis, Precious S. Akpainyang, et al., Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application, ACS Appl. Energy Mater. (2023) (Multiwfn was not properly cited!)

12103 Yuchen Zhou, Yu Wang, Zezhi Chen, et al., Highly Hydrophilic ZIF-8 as a Carbonic Anhydrase Mimetic Catalyst for Promoting CO2 Absorption, J. Phys. Chem. C (2023)

12104 Shuai Zhang, Mian Cai, Chenyu Shang, et al., Regulating Intramolecular Charge Transfer and Resonance Effects to Realize Ultrawide Bandgap Conjugated Polymer for High-Performance All-Polymer Solar Cells, Adv. Funct. Mater. (2023)

12105 Hao Dong, Bing Jin, Liming Fan, et al., Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study, Theor. Chem. Acc., 142, 37 (2023)

12106 Boyang Huang, Pengbin Lai, Haiming Hua, et al., A copolyether with pendant cyclic carbonate segment for PEO-based solid polymer electrolyte, J. Power Sources, 570, 233049 (2023)

12107 Juanjuan Cheng, Liyan Cai, Fei Cong, et al., Complex with Linear B–B–B Skeleton Trapped in Dinitrogen Matrix: Matrix Infrared Spectra and Quantum Chemical Calculations, Inorg. Chem. (2023)

12108 Alexey V. Eroshin, Andrey I. Koptyaev, Arseniy A. Otlyotov, et al., Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV–Vis Spectra by sTD-DFT, Int. J. Mol. Sci., 24, 7070 (2023)

12109 Manami Kawakami, Dhruv Sharma, Anthony J. Varni, et al., Design, Synthesis and Aromaticity of an Alternating Cyclo[4]Thiophene[4]Furan, Chem. Eur. J. (2023)

12110 He Wang, Yuan Zhang, Chifeng Zhou, et al., Photoactivated organic phosphorescence by stereo-hindrance engineering for mimicking synaptic plasticity, Light: Sci. & Appl., 12, 90 (2023)

12111 S. Sivapriya, R. Subramaniyan Raja, A. Arun Kumar, et al., Investigation on the growth, structure and physical properties of pyridin-1-ium-2-carboxylate benzimidazole (1:1) hydrate single crystal, J. Mater. Sci: Mater. Elect., 34, 939 (2023)

12112 Shehla Gul, Muhammad Ans, Shaimaa A.M. Abdelmohsen, et al., Methoxy triphenylamine hexaazatrinaphthylene based small molecules as donor material for photovoltaic applications, J. Mol. Graph. Model. (2023)

12113 Zifan Li, Zhibin Zhang, Xiang Zhu, et al., Exciton dissociation and transfer behavior and surface reaction mechanism in Donor–Acceptor organic semiconductor photocatalytic separation of uranium, Appl. Catal. B, 332, 122751 (2023)

12114 Yingxin Ma, Chao-Fei Xu, Xin-Rui Mao, et al., Oriented Self-Assembly of Hierarchical Branch Organic Crystals for Asymmetric Photonics, J. Am. Chem. Soc. (2023)

12115 Qiao Chen, Jingyun Weng, Gabriele Sadowski, Yuanhui Ji, Influence Mechanism of Polymeric Excipients on Drug Crystallization: Experimental Investigation and Chemical Potential Gradient Model Analysis and Prediction, Cryst. Growth Des. (2023) (Multiwfn was not properly cited!)

12116 Yucun Liu, Ning Li, Yongling Zhang, Yuan Wang, Diphenyl imidazole-based fluorescent chemosensor for Al3+ and its Al3+ complex toward water detection in food products, Food Chem., 420, 136138 (2023)

12117 Siwei Zhao, Gang Fu, Wenqing Zhen, et al., Nucleophile Effects on the E2/SN2 Competition for the X– + CH3CH2Cl Reactions: A Theoretical Study, J. Phys. Chem. A (2023)

12118 Yingxu Gong, Jimin Shen, Linlu Shen, et al., Whose Oxygen Atom Is Transferred to the Products? A Case Study of Peracetic Acid Activation via Complexed MnII for Organic Contaminant Degradation, Environ. Sci. Technol. (2023)

12119 Ziyu Chen, Yutao Ye, Xiaoyi Feng, et al., High-density frustrated Lewis pairs based on Lamellar Nb2O5 for photocatalytic non-oxidative methane coupling, Nat. Commun., 14, 2000 (2023)

12120 Musa Daboe, Cemal Parlak, Amani Direm, et al., Interaction between escitalopram and ibuprofen or paracetamol: DFT and molecular docking on the drug–drug interactions, J. Biomol. Struct. Dyn. (2023)

12121 Vitor S. Duarte, Igor D. Borges, Giulio D. C. d’Oliveira, et al., Arylsulfonamide chalcones as alternatives for fuel additives: antioxidant activity and machine learning protocol studies, New J. Chem. (2023)

12122 Min Wang, Yujuan Zhao, Xuewen He, et al., A sensitive fluorescence assay based on aggregation-induced emission by copper-free click reaction for rapid ctDNA detection, Talanta, 259, 124562 (2023)

12123 Shilpa D., Sadasivam K., A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism, Struct. Chem. (2023) (Multiwfn was not properly cited!)

12124 Neelam Chetry, Th. Gomti Devi, Vibrational and computational study on the characterization of Ag-Threonine complex, Mater. Today Proceed. (2023) (Multiwfn was not properly cited!)

12125 K. Nagarajan, N. Surumbarkuzhali, K. Parimala, Molecular dynamics simulations, molecular docking study, and scaled quantum calculations of 5-hydroxy-2-nitrobenzaldehyde, Ind. J. Phys. (2023)

12126 Mrinal Kanti Dash, Suryakanta Giri, Subhadeep Saha, et al., The Possibility of Lithium Iodide (LiI) as H2 Storage Material: A Conceptual DFT (CDFT) Approach, Edu. Chem. Sci. Techno. (2023)

12127 Yilai Zhong, Shunyan Ning, Xinpeng Wang, et al., Highly efficiently selective separation of zirconium from scandium by TRPO modified adsorbent, J. Environ. Chem. Eng., 11, 109906 (2023)

12128 Yongxiang Miao, Zhiming Xing, Yang Fu, et al., Design and facile synthesis of quinazolinone-based full color-tunable boron difluoride dyes: Efficient solvent/solid-state emission and bioimaging application, Dyes Pigments, 216, 111321 (2023)

12129 Hadiya Mecheri Abdulla, Peaush Gangwar, Pookkottu K. Sajith, C. N. Ramachandran, Probing the Interaction of NO with C60: Comparison between Endohedral and Exohedral Complexes, J. Phys. Chem. A (2023)

12130 Ruili Gao, Shan Ji, Fanghui Wang, et al., Enhancement of Organic Oxygen Atoms on Metal Cobalt for Sulfur Adsorption and Catalytic Polysulfide Conversion, ACS Appl. Mater. Interfaces (2023) (Multiwfn was not properly cited!)

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12132 Han Dang, Runsheng Xu, Jianliang Zhang, et al., Removal of oxygen-containing functional groups during hydrothermal carbonization of biomass: Experimental and DFT study, Energy (2023)

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12134 Abdullah Yahya Abdullah Alzahrani, Khanzadi Omama Khan, Sanwa Rafique, et al., Theoretical and Experimental Studies on Mechanochromic Triphenylamine Based Fluorescent “ON-OFF-ON” Sensor for Sequential Detection of Fe3+ and Deferasirox, Spectrochim. Acta A (2023)

12135 Chang Liu, Lu Ren, Wenbin Xu, Wenyu Li, et al., Vitamin B1-catalyzed one-pot ultrasound-assisted synthesis of 1,2-disubstituted benzimidazole and its selective recognition of metal ions, Res. Chem. Intermed. (2023)

12136 Shuangbao Li, Yang Chen, Zian Wang, et al., Theoretical studies of new iridium-based terpolymer donors for high-efficiency triplet-material-based organic photovoltaics: Incorporation of different iridium(III) complexes, Mater. Chem. Phys., 302, 127780 (2023)

12137 Harun Nalçakan, Gülbin Kurtay, Kübra Sarikavak, et al., Computational insights into bis-N,N-dimethylaniline based D-π-A photosensitizers bearing divergent-type of π-linkers for DSSCs, J. Mol. Graph. Model. (2023)

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12141 Kaiyu Zhang, WeiSheng Yu, Xiaolin Ge, et al., DFT insight of hydroxide degradation pathways for heterocyclic quaternary ammonium cations in anion exchange membranes, J. Membrane Sci. (2023)

12142 Jia Han, Yang Yang, Binglin Qiu, et al., Infrared Photodissociation Spectroscopy of Mass-Selected [TaO3(CO2)n]+ (n = 2‒5) Complexes in the Gas Phase, Phys. Chem. Chem. Phys. (2023)

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12144 N. Elangovan, T. Sankar Ganesan, B. Rajeswari, et al., Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2’-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from o-Phenylenediamine and Salicylaldehyde, Polycycl. Aromat. Comp. (2023) (Multiwfn was not properly cited!)

12145 Kaixin Li, Zhanghao Chen, Xin Jin, et al., Theoretical investigation of Aryl/Alkyl halide reduction with hydrated electrons from energy and AIMD aspects, J. Mol. Model. 29, 142 (2023)

12146 Sukhendu Mandal, Sourav Biswas, Anish Kumar Kumar Das, et al., Luminescent [CO2@Ag20(SAdm)10(CF3COO)10(DMA)2] Nanocluster: Synthetic Strategy and Its Implication Towards White-Light Emission, Nanoscale (2023)

12147 Alioui Abdelaaziz, Si Mohamed Bouzzine, Mohamed Hamidi, et al., Newly designed triazatruxene-based dye-sensitized solar cells containing different benzothiazine π-linkers: Geometric, optoelectronic, charge transfer properties, and cyanoacrylic acid versus benzoic acid, Comput. Theor. Chem. (2023)

12148 C. Aguiar, N. Dattani, I. Camps, M ̈obius carbon nanobelts interacting with heavy metal nanoclusters, Arxiv (2023)

12149 Yanzhou Wu, Qiao Hu, Hongmei Liang, et al., Electrostatic Potential as Solvent Descriptor to Enable Rational Electrolyte Design for Lithium Batteries, Adv. Energy Mater. (2023)

12150 Marziyeh Mohammadi, Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach, Struct. Chem. (2023) (Multiwfn was not properly cited!)

12151 Ceyhun Kucuk, Senay Yurdakul, Belgin Erdem, Combined Experimental and Theoretical Spectroscopic Properties (FT-IR, FT-Ra, Uv-Vis, and NMR), DFT Studies, Biological Activity, Molecular Docking, and Toxicity Investigations of 3-methoxy-1-piperazinylbenzene, Lett. Org. Chem., 20, 457 (2023)

12152 Austin Pounder, Megan Farkas, Leanne D. Chen, William Tam, Iridium/Zinc-Co-Catalyzed Ring-Opening Reactions of Oxabicyclic Alkenes with Indole Nucleophiles: A Combined Experimental and Theoretical Study, Organometallics (2023)

12153 Fanglin Huo, Qing Liu, Zhendong Liu, Yangcheng Lu, Investigation on the catalysis performance of metal-doped zeolites on ring-opening acidolysis reaction, Chem. Eng. J., 465, 143029 (2023)

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12155 JMH Castillo, BM Brito, Caracterización teórica de aminoglucósidos conjugados neomicina-nucleobase, Thesis of Universidad Nacional Autonoma De Mexico (2022)

12156 Yuting Li, Cheng Cao, Meng Cai, et al., Green Hydrophobic Deep Eutectic Solvents as Low-Viscosity and Efficient Lubricants, Tribol. Int. (2023)

12157 Vinduja Puthanveedu, K. Muraleedharan, Study on structural detailing of gossypetin and its medicinal application in UV filtering, radical scavenging, and metal chelation open up through NCI, TD-DFT, QTAIM, ELF, and LOL analysis, Comput. Theor. Chem. (2023) (Multiwfn was not properly cited!)

12158 Wenjun Han, Fan Fang, Yaqian Zhang, et al., Enhancement of metal ion-induced hole transfer on the water oxidation performance of a BiVO4 photoanode, Chem. Commun., 58, 8101 (2022)

12159 Yiran Chen, Lu Liu, Lu Zhang, et al., Construction of Z-type heterojunction BiVO4/Sm/α-Fe2O3 photoanode for selective degradation: Efficient removal of bisphenol A based on multifunctional Sm-doped modification, Appl. Catal. B, 333, 122775 (2023) (Multiwfn was not properly cited!)

12160 Ruchi Jha, Pratim Kumar Chattaraj, Effect of confinement and external mechanical force on the cleavage of the bond in a diatomic molecule, Mol. Phys. (2023)

12161 Felipe Dornelles da Silva, Maximilian Roca Jungfer, Adelheid Hagenbach, et al., Stabilization of 2-Pyridyltellurium(II) Derivatives by Oxidorhenium(V) Complexes, Chemistry, 5, 934 (2023)

12162 Fatima Zohra Boudjenane, Fayssal Triki-Baara, Nourdine Boukabcha, et al., Synthesis, crystallographic and spectroscopic investigation, chemical reactivity, hyperpolarizabilities and in silico molecular docking study of (Z)-2N-(tert-butylimino)-3N’-(4-methoxyphenyl) thiazolidin-4-one, J. Mol. Struct. (2023)

12163 Nadeem Abad, Lelfia Guelmami, Amel Haouas, et al., Synthesis, non-covalent interactions and chemical reactivity of 1-pentyl-3-phenylquinoxalin-2(1H)-one — Structural and computational studies, J. Mol. Struct. (2023)

12164 Gary W. Breton, Reinvestigation of the Room Temperature Photochemical Reaction between N-Methyl-1,2,4-triazoline-3,5-dione (MeTAD) and Benzene, Organics, 4, 164 (2023)

12165 Renjie Li, Jingya Yu, Feiyang Chen, et al., High-Power and Ultrastable Aqueous Calcium-Ion Batteries Enabled by Small Organic Molecular Crystal Anodes, Adv. Funct. Mater. (2023)

12166 Nabi Javadi, Hossein Fakhraian, Investigation of enantiomeric separation of tiletamine drug using computational chemistry methods, Eurasian Chem. Commun. (2023)

12167 Li Zhang, Jiejun Li, Yaqi Yang, et al., A novel electrochemical sensor based on mesoporous carbon hollow spheres/ZIF-67-derived Co-embedded N-doped carbon nanotubes composite for simultaneous determination of dihydroxybenzene isomers in environmental water samples, Microchem. J., 191, 108754 (2023)

12168 Xian-Kai Chen, Christopher C.S. Chan, Sudhi Mahadevan, et al., Intermolecular CT excitons enable nanosecond excited-state lifetimes in NIR-absorbingnon-fullerene acceptorsfor efficient organic solar cells, Arxiv (2023)

12169 X.Y. Bai, L.P. Luo, H.Y. Zhou, J.X. Wang, Novel phenolic modified acrylates: Synthesis, characterization and application in 3D printing, Eur. Polym. J., 192, 112075 (2023)

12170 S. Selvakumari, Krishna Murthy Potla, D.Shanthi, et al., Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of Imidazo [1, 2-a] pyridine-8-carboxylic acid, J. Mol. Liq. (2023)

12171 Pan Zhang, Zhi-Xiang Yu, Kinetic, Thermodynamic, and Dynamic Control in Normal vs. Cross [2 + 2] Cycloadditions of Ene-Keteniminium Ions: Computational Understanding, Prediction, and Experimental Verification, J. Am. Chem. Soc. (2023)

12172 Ying Zhang, Yao Wang, Congjia Duan, et al., A Novel CO2-sensitive in situ deep eutectic solvent System: Efficient Extraction of polyphenol phytochemicals, Chem. Eng. Res. Design (2023)

12173 Elif Akhuseyin Yildiz, Yasemin Pepe, Di˘gdem Erdener, et al., Effect of group electronegativity on spectroscopic, biological, chromogenic sensing and optical properties of 2-formyl-benzene sulfonic acid sodium salt-based Schiff bases, J. Mol. Struct. (2023)

12174 Atazaz Ahsin, Akhtar Ali, Khurshid Ayub, Transition metals based metalides TM-Janus-TM (where TM=Sc–Zn and Janus=F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear optical properties, Mater. Sci. Semicond. Proc., 162, 107506 (2023)


12176 Th.Gomti Devi, N. Bidyapani Chanu, Th. Joymati Devi, DFT study of molecular interaction between Menthol and Myristic Acid, Mater. Today Proceed. (2023)

12177 Zixuan Meng, Rufen Zhang, Hongliang Shi, Chunlin Ma, New organotin(IV) complexes derived from 1-adamantanethiol: synthesis, crystal structure, DFT calculation, and in vitro antifungal activity and cytotoxicity, Trans. Metal Chem. (2023)

12178 Shanza Hameed, Shehla Gul, Muhammad Ans, et al., Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells, J. Mol. Model., 29, 152 (2023)

12179 Fan Li, Alistair G.L. Borthwick, Wen Liu, Environmental theoretical calculation for non-periodic systems, Trends Chem. (2023)

12180 Anastasiya A. Eliseeva, Marina A. Khazanova, Anna M. Cheranyova, et al., Metal-Involving Halogen Bonding Confirmed Using DFT Calculations with Periodic Boundary Conditions, Crystals, 13, 712 (2023)

12181 Muhammet Serdar Çavuş, Hasan Yakan, Ceren Başkan, et al., Thio/carbohydrazone derivatives from iso(thio)/cyanates: preparation, structure elucidation, DFT studies, antimicrobial activity and DNA interactions, Russ. Chem. Intermed. (2023)

12182 Aftab Hussain, Farah Kanwal, Ahmad Irfan, et al., Exploring the Influence of Engineering the Linker between the Donor and Acceptor Fragments on Thermally Activated Delayed Fluorescence Characteristics, ACS Omega (2023)

12183 Deji Leng, Zhixin Xiong, Jingwen Hu, et al., A sulfur monoxide complex of platinum fluoride with a positively charged ligand, RSC Adv., 13, 12495 (2023)

12184 Surjit Bhai, Bishwajit Ganguly, 2D silicene nanosheets for the detection of DNA nucleobases for genetic biomarker: a DFT study, Struct. Chem. (2023)

12185 Jianye Gong, Lingxiu Liu, Chunbin Li, et al., Oxidization enhances type I ROS generation of AIE-active zwitterionic photosensitizers for photodynamic killing of drug-resistant bacteria, Chem. Sci. (2023)

12186 Sergi Burguera, Antonio Frontera, Antonio Bauza, Regium−π Bonds Involving Nucleobases: Theoretical Study and Biological Implications, Inorg. Chem. (2023)

12187 Yujia Liu, Chenyang Zhao, Bing Sun, et al., TS-1 with Abundant Micropore Channel-Supported Au Catalysts toward Improved Performance in Gas-Phase Epoxidation of Propylene, ACS Sustainable Chem. Eng. (2023) (Multiwfn was not properly cited!)

12188 Ilyas F. Sakhapov, Almaz A. Zagidullin, Alexey B. Dobrynin, et al., Crystal Structures of 3,3′,5,5′-Tetrabromo-4,4′-bipyridine and Co(II) Coordination Polymer Based Thereon, Crystals, 13, 704 (2023)

12189 Talha Hassan, Iqra Sajid, Muhammad Ramzan Saeed Ashraf Janjua, et al., Non-fullerene based photovoltaic materials for solar cell applications: DFT-based Analysis and Interpretation, Comput. Theor. Chem. (2023) (Multiwfn was not properly cited!)

12190 Jie Xue, Jingyi Xu, Qingxin Liang, et al., Deepening Insights into Aggregation Effect of Intermolecular Charge-Transfer Aggregates for Highly Efficient Near-Infrared Non-Doped Organic Light-Emitting Diodes over 780 nm, Adv. Funct. Mater. (2023)

12191 Zhenkang Wang, Haoqing Ji, Jinqiu Zhou, et al., Exploiting nonaqueous self-stratified electrolyte systems toward large-scale energy storage, Nat. Commun., 14, 2267 (2023)

12192 Yanhua Zhang, Shizhuo Wang, Zhiqiang Fang, et al., Molecular design and experimental study of deep eutectic solvent extraction of keratin derived from feathers, Int. J. Biol. Macromol., 241, 124512 (2023)

12193 Anjali Maan, Rimpi Devi, Vikas D. Ghule, Srinivas Dharavath, Design and computational studies on energetic compounds composing bridged bis triazolo-triazine framework, Chem. Phys., 571, 111939 (2023)

12194 Rui He, Yong-gui Pan, Wen-Ting Shang, et al., Ultrasonic-assisted binding of canistel (Lucuma nervosa A.DC) seed starch with quercetin, Ultrasonics Sonochem. (2023)

12195 Asmita Mondal, Haydar A. Mohammad-Salim, Nivedita Acharjee, Unveiling substituent effects in [3+2] cycloaddition reactions of benzonitrile N-oxide and benzylideneanilines from the molecular electron density theory perspective, Scientiae Radices, 2, 75 (2023)

12196 Zhenpeng Zhang, Hailin Yin, Yanlei Shang, Sheng-Nian Luo, Accurate rate constants for barrierless dissociation of ethanol: VRC-VTST and SS-QRRK calculations with the cheaper DFT method, Chem. Phys. Lett. (2023)

12197 Ke Du, Yang Wang, Infinitenes as the Most Stable Form of Cycloarenes: The Interplay among π Delocalization, Strain, and π–π Stacking, J. Am. Chem. Soc. (2023)

12198 Yuanjin Wang, Gaoshang Li, Jin Dai, et al., Research on the transition dynamics and linear (nonlinear) optical properties of mCherry, Arxiv (2023)

12199 Yunqiao Ding, Zhen Xu, Qiuhong Mou, et al., A DFT Study on the Conformation, Properties of the Excited States, and Excimer's Formation of Tetraphenylcyclotetrasiloxane, ChemistrySelect (2023)

12200 Shuai Cao, Leqian Song, Huacheng Zhang, et al., Self-assembly of partially oxidized pillar[5]arenes induced by intermolecular charge transfer interactions, Chin. Chem. Lett. (2023)

12201 Anjan Kumar, M. I. Sayyed, Michael M. Sabugaa, et al., A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies, RSC Adv., 13, 12554 (2023)

12202 Fan-Da Feng, Bo Yang, Yu-Xin Peng, et al., Polymorphous meso-Dicyanovinyl-Substituted Tetraphenylethylene Derivative Showing Distinguishing Two-Color Emission and Ultrahigh-Contrast Mechano-Responsive Luminescence Behavior, J. Phys. Chem. C (2023)

12203 Sheik Haseena, Mahesh Kumar Ravva, Application of Newly Designed Y-Series Nonfullerene Acceptors for High-Efficient Organic Solar Cells, Adv. Theory Simulat. (2023)


12205 K.V.S. Mani Chandrika, Abishek Hariharan, V. Prathyusha, A thorough investigation of the adsorption of metal ions in seawater on d-glucose and its analogues: A theoretical study, Desalination (2023)

12206 Yangyang Hu, Lu Han, Danting Li, et al., Bending Effect on the Electronic Properties and Nonlinear Optical Responses of Linear Porphyrin Oligomer. Adv. Theory Simulat. (2023)

12207 Bhoopendra Yadav, Rohit Kumar Yadav, Gaurav Srivastav, R. A. Yadav, Experimental Raman, FTIR and UV-Vis Spectra, DFT Studies of Molecular Structures and Conformations, Barrier Heights Against Internal Rotations, Thermodynamic Functions and Bioactivity of Biologically Active Compound - Isorhamnetin, Polycycl. Aromat. Comp. (2023)

12208 Bingqing Wei, Jiayi Luo, Shiya Lin, et al., Exciton dissociation and electron transfer behavior of a novel Donor-Acceptor g-C3N4 organic semiconductor photocatalytic separation of uranium, Sep. Purif. Technol. (2023)

12209 Abdulrahman Allangawi, Haneen H. Shanaah, Tariq Mahmood, Khurshid Ayub, Investigation of the cyclo[12]carbon nanoring and respective analogues (Al6N6 and B6N6) as support for the single atom catalysis of the hydrogen evolution reaction, Mater. Sci. Semicond. Proc., 162, 107544 (2023)

12210 Jinghua Tan, Fengyun Xie, Jie Huang, et al., Rational design and coloration mechanism of soluble intrinsic black polyimide with high comprehensive performance for black flexible copper clad laminates, Dyes Pigments (2023)

12211 Tamara Maldonado, Erick Flores, Alejandra Gómez, Fernando Godoy, et al., Kinetic study of the azo – hydrazone photoinduced mechanism in complexes with a -Re(CO)3L0/+ core by flash photolysis, J. Photochem. Photobiol. A (2023)

12212 Meng Wang, Jingkang Wang, Na Wang, et al., Molecular Assembly and Nucleation Kinetics during Nucleation of 3,5-Dinitrobenzoic Acid, J. Phys. Chem. A (2023)

12213 Xicheng Bao, Junling Liu, Shasha Wang, et al., New Insight into Temperature Effects on Low-Rank Coal Flotation Using Diesel as a Collector, ACS Omega (2023)

12214 Qi Chen, Yang Liu, Zengyuan Li, et al., Unfolding the extraction and coordination behaviors of trivalent lanthanides by two novel cyclohexyl o-oxydiamides ligands, Sep. Purif. Technol. (2023)

12215 Ranjeev Kumar Parashar, Suchita Kandpal, Prasanta Bandyopadhyay, et al., Flexible Molecular Electrochromic Devices Run by Low-Cost Commercial Cells, Adv. Opt. Mater. (2023)

12216 Pingping Shao, Ruoya Wang, Tianxiang Zhao, Chun Zhu, Protic amino-2-propanol hydrochloride-based deep eutectic solvents with multiple hydrogen bond sites for efficient capture of NH3, Int. J. Hyd. Energy (2023)

12217 Zhichao Gong, Xuejiao Rong, Guomin Sui, et al., Intriguing Optical Properties due to the Intermolecular Interaction between AIE and ACQ Materials, Adv. Opt. Mater. (2023)

12218 Xinyue Wang, Cong Shen, Jingping Li, et al., Control and regulation of the performance of fullerene-based dye-sensitized solar cells with a D–D–A structure by external electric fields, Nanoscale Adv. (2023)

12219 Liya Huang, Zehao Yu, Liubin Wang, et al., Spiro-based triphenylamine molecule with steric structure as a cathode material for high-stable all organic lithium dual-ion batteries, J. Energy Chem. (2023) (Multiwfn was not properly cited!)

12220 Ranajit Saha, Jenny Pirillo, Yuki Ide, et al., The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution, Theor. Chem. Acc., 142, 50 (2023)

12221 Yihan Wang, Xiang Chu, Hongrui Zhang, et al., Hyper-conjugated polyaniline delivering extraordinary electrical and electrochemical properties in supercapacitors, Appl. Surf. Sci., 628, 157350 (2023) (Multiwfn was not properly cited!)

12222 Gaoshang Jiang, Yinhua Ma, Junxia Ding, et al., N-Protonation as a Switch of the Twisted Excited States with ππ* or nπ* Character and Correlation with the π-electrons Characteristic of Rotatable Bonds, Chem. Eur. J. (2023)

12223 Tao Wang, Jie Li, Hanwen Yan, et al., Mechanism and Kinetic Study on Synthesis of Methacrolein Catalyzed by Amine/Acid, Catalysts, 13, 799 (2023)

12224 Zhiyu Han, Peiliang Cong, Mechanisms for mechanical responses of asphalt under uniaxial tension with computational simulation, Construct. Build. Mater., 385, 131497 (2023)

12225 Xiaoran Feng, Shuai Wang, Xinlei Guo, et al., Indole Aggregation-induced Emission Molecules Based Nanoparticles for Ablation of Mouse Cancer Cells in Vitro, Chem. Lett. (2023)

12226 Waqar Ali Zahid, Waqas Akram, Muhammad Fiaz Ahmad, et al., Designing of phenothiazine-based hole-transport materials with excellent photovoltaic properties for high-efficiency perovskite solar cells (PSCs), Spectrochim. Acta A, 298, 122774 (2023)

12227 Dexiang Gao, Xingyu Tang, Chunfang Zhang, et al., Arylazo under Extreme Conditions: [2 + 2] Cycloaddition and Azo Metathesis, J. Phys. Chem. C (2023)

12228 Xiguang Liu, Xiangbin Sun, Weili Wang, et al., Light, metal-free regioselective C6-H alkylation of purines and purine nucleosides with alcohols, J. Heterocycl. Chem. (2023) (Multiwfn was not properly cited!)

12229 Faming Kang, Luye Sun, Wenze Gao, et al., On-Surface Synthesis of a Carbon Nanoribbon Composed of 4–5–6–8-Membered Rings, ACS Nano (2023)

12230 Nianshou Cheng, Lin Zhang, Mingyue Wang, et al., Highly effective recovery of palladium from a spent catalyst by an acid- and oxidation-resistant electrospun fibers as a sorbent, Chem. Eng. J. (2023)

12231 Chunhai Yang, Xue Li, Ning Zhou, et al., Theoretical Study on Effect of Substituent on Aromaticity of Tetrazole Ring, Can. J. Chem. (2023)

12232 Li-Juan Liu, Fahri Alkan, Shengli Zhuang, et al., Atomically precise gold nanoclusters at the molecular-to-metallic transition with intrinsic chirality from surface layers, Nat. Commun., 14, 2397 (2023)

12233 Ankita Garg, B.S. Yadav, Spectral, quantum chemical, biological activity, and molecular docking analysis of 1,8-dihydroxyanthraquinone: A target drug exploration, Mater. Today Proceed. (2023)

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12235 Humera Baig, Rimsha Irfan, Alvina Rasool, et al., Synthesis, photophysical, voltammetric, and DFT studies of 4-aminochalones, J. Photochem. Photobiol. A, 442, 114790 (2023)

12236 Hong Xing Li, Kai Ge Cheng, Jin Chan Wang, et al., Probing the structural evolution, electronic and vibrational properties of anionic sodium-doped magnesium clusters, Comput. Mater. Sci., 226, 112212 (2023)

12237 Xiaodong Du, Haoliang Li, Jiahao Liang, et al., Hydrogen-Donor-Controlled Polybrominated Dibenzofuran (PBDF) Formation from Polybrominated Diphenyl Ether (PBDE) Photolysis in Solutions: Competition Mechanisms of Radical-Based Cyclization and Hydrogen Abstraction Reactions, Environ. Sci. Technol. (2023)

12238 Ziyi Wang, Weigen Chen, Tianyi Sang, et al., Fullerenol-based Toxic Fluoride Gas Sensing: A Promising Way to Monitoring Li-ion Battery Status, Surf. Interf. (2023)

12239 Wen-yu Zheng, Xin-xin Pang, Yue-tong Huang, et al., Molecular Transformation and Characterizations of Super-deamidated Wheat Gluten by a Tunable Hydrated Ternary Natural Deep Eutectic Solvent, ACS Sustainable Chem. Eng. (2023)

12240 Qinghua Liu, Chengmin Gui, Guoxuan Li, Zhigang Lei, Investigation of Ionic Liquids as Extraction Solvents for Separating Bicyclic Aromatic S/N-Compounds from FCC Diesel, ACS Sustainable Chem. Eng. (2023)

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12242 Ze-xun Han, Peng-cheng Hao, Chang-ke Chen, et al., Effect of alkali cations on structure and stability of aluminum-oxygen-fluorine complex ions in aluminum electrolytes, J. Cent. South Univ., 30, 707 (2023)

12243 Zeng-Bo Ke, You-Ying Di, Xin-Hui Fan, et al., Synthesis, crystal structures, Hirshfeld surface analysis, and quantum chemistry calculations of two novel hydrous long-chain dibasic ammonium salts CnH2(n+4)N2O6 (n = 31 and 33), J. Solid State Chem., 324, 124071 (2023)

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12245 Yixuan Jiang, Zeng Huang, Ji Zhang, et al., Construction of a novel coordination polymer for selective fluorescence recognition and efficient adsorption of tryptophan in aqueous solution, Sep. Purif. Technol. (2023)

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12247 Yue Wang, Ye Xiao, Yafei Wang, et al., Electroreductive Defluorination of Unsaturated PFAS by a Quaternary Ammonium Surfactant-Modified Cathode via Direct Cathodic Reduction, Environ. Sci. Technol. (2023) (Multiwfn was not properly cited!)

12248 Yu Ozawa, Computational Investigation on Copper(I)-Catalyzed Enantioselective Radical Borylation of Benzyl Halides, in Copper(I)-Catalyzed Stereoselective Borylation Reactions (2023)

12249 Nagesh A. Bhale, Athul Sudheendranath, Sajesh P. Thomas, Amol G. Dikundwar, Variable Cl···O Halogen Bonding Modes in Dimorphs of a Room Temperature Liquid Ethyl Chloroformate Revealed by In Situ Cryo-Crystallography, Cryst. Growth Des. (2023)

12250 Na Yang, Chengshuo Shen, Guoli Zhang, et al., Helicity-modulated remote C-H functionalization, Sci. Adv. (2023)

12251 Thouraya Salah, Noureddine Mhadhbi, Ali Ben Ahmed, et al., Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template, Crystals, 13, 746 (2023)

12252 Zouhair El Fakir, Abdennacer Idrissi, Amar Habsaoui, Said Bouzakraoui, Small carbazole-based molecules as hole transporting materials for perovskite solar cells, J. Mol. Graph. Model., 122, 108504 (2023)

12253 Kenji Mishima, Mitsuo Shoji, Yasufumi Umena, Yasuteru Shigeta1, Biological Advantage of the Arrangements of C-Phycocyanin Chromophores in Phycobilisome from the Electronic Energy Transfer Viewpoint, Bull. Chem. Soc. Jpn., 96, 381 (2023)

12254 Zoubir Kabouche, Youghourta Belhocine, Tahar Benlecheb, et al., A DFT-D4 investigation of the complexation phenomenon between pentachlorophenol and β-cyclodextrin, Chimica Techno Acta, 10, 202310209 (2023)

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12256 Lichun Sun, Mengtao Sun, Youjin Zheng, Fluorescence Origin and Chirality Mechanism of Graphene Quantum Dots: Twist or Non-Twist ? Spectrochim. Acta A (2023)

12257 Shisen Li, Ping Liu, Yinghui Wang, et al., Constructing defective-functionalized g-C3N4 homojunction for efficient photocatalytic detoxification of lemon yellow in an aqueous solution and beverage, Food Chem., 422, 136263 (2023) (Multiwfn was not properly cited!)

12258 Jian Zhang, Lin Dou, Zhi-Fei Hu, Wen-Kui Dong, The investigation of two bis(phenoxo)-acetate-bridged binuclear nickel(II) complexes driven by different alcohol solvents, J. Coord. Chem. (2023) (Multiwfn was not properly cited!)

12259 Farnaz Yashmin, Lakhya J. Mazumder, Rohan Sharma, Pankaz K. Sharma, Coordination of noble gases by alkali-metal-like superatom cation Be3B+, J. Comput. Chem. (2023) (Multiwfn was not properly cited!)

12260 Iman Salahshoori, Majid Namayandeh Jorabchi, Somayeh Ghasemi, et al., An in-silico study of sustainable drug pollutants removal using carboxylic acid functionalized-MOF nanostructures (MIL-53 (Al)-(COOH)2): Towards a greener future, Desalination (2023) (Multiwfn was not properly cited!)

12261 Hongyu Chen, Yang Guo, Ke Zhou, et al., Mechanism exploration of surface functional groups and pore sizes on CO2 adsorptive separation by GCMC and DFT simulations, Sep. Purif. Technol. (2023)

12262 Qisheng Sun, Hongyun Wang, Jing Li, et al., Nano Organic Co-Crystal Scintillator for X-ray Imaging, Small (2023)

12263 Fazilat Bano, Junaid Yaqoob, Riaz Hussain, et al., Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics, J. Photochem. Photobiol. A, 442, 114810 (2023)

12264 Zhenming Ding, Bin Ma, Zhongxin Zhou, et al., Efficient solution-processed OLEDs featuring deep-blue triplet-triplet annihilation emitter based on pyrene derivative, Dyes Pigments, 216, 111346 (2023) (Multiwfn was not properly cited!)

12265 Jingxing Zhang, Yancong Feng, Xin Mu, et al., 1D Continuous Subnanofiltration with Ultrahigh PhysicalSelectivity for HS- Ion, Small (2023)

12266 Lidan Xie, Wenyi Huang, Guoqiang Jiang, et al., Enhanced charge separation and O2 activation over an anion-rich photocatalyst Ba3(BO3)(CO3)F for metronidazole removal in water, Sep. Purif. Technol., 318, 123986 (2023)

12267 Mei-Juan Xie, Jian Lu, Bao-Yi Li, et al., Barium(II)-based semiconductive coordination polymers for high-performance direct X-ray detection and imaging: Reducing the exciton binding energy via enhancing π-π interactions, Chem. Eng. J., 466, 143272 (2023)

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12269 Long Liu, Jinhu Bai, Ze Su, et al., 1-Methyl-4-R-1,2,4-triazolium (R = −CH2CH2OCH3, −CH2COOCH2CH3)-Based Ionic Liquids as Plasticizers for Solid Propellants, ACS Omega (2023)

12270 Yizhi Chen, Peng Zhang, Xiaofan Yang, et al., Radiolysis of diamide phenanthroline extractant: exploring the mechanism of HNO3 enhancing the extraction and An/Ln separation performance after irradiation, Sep. Purif. Technol., 318, 123994 (2023)

12271 Zifei Chen, J. Curtis Beimborn II, Nicholas Kirkwood, et al., Size-Dependent Response of CdSe Quantum Dots to Hydrostatic Pressure, J. Phys. Chem. C (2023)

12272 Zhiyong Li, Chengna Dai, Jiqin Zhu, et al., Thermodynamics and molecular insights into anionic structural effects on toluene absorption with ionic liquids, Chem. Eng. Sci., 276, 118817 (2023)

12273 Lorraine A. Malaspina, Nils Frerichs, Christian Adler, et al., Quantum Crystallography and Complementary Bonding Analysis of Agostic Interactions in Titanium Amide, Helv. Chim. Acta, e202300012 (2023)

12274 Arsha Antony, Tiju Thomas, Cyril Augustine, On the coordination chemistry of a bacterial siderophore cepabactin from a theoretical perspective, J. Mol. Model., 29, 167 (2023)

12275 In situ growth of NH2-MIL-101 metal organic frameworks on biochar for glyphosate adsorption, Chemosphere, 331, 138827 (2023)

12276 Pan Xu, Zhijie Shang, Guoxuan Li, et al., Biomethane purification with quaternary ammonium salts-based deep eutectic solvents: Experiment and computational thermodynamics, Sep. Purif. Technol., 318, 123980 (2023)

12277 Yu Gao, Zhi-Bin Lu, Theoretical insight into the influence of different molecular design strategies on photovoltaic properties for a series of POM-based dyes applied in dye-sensitized solar cells, New J. Chem. (2023) (Multiwfn was not properly cited!)

12278 Baoli Zhang, Haifeng Wu, Shan Li, et al., Enzyme-Mimetic Photo-decarboxylation Based on Geometry-Dependent Supramolecular Association, ACS Catal., 13, 6763 (2023)

12279 Bin Wang, Chunying Rong, Ming Lei, et al., Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)–PNP–Pincer Complex, Inorg. Chem. (2023)

12280 Qiujie Wang, Xiaoxiao Li, Liying Song, et al., Theoretical study on ESIPT mechanism and negative solvatochromism effect of 3-(4,5-Diphenyl-1H-imidazol-2-yl)-9-phenyl-9H-carbazol-4-ol compound in different solvents, J. Mol. Liq., 382, 122000 (2023) (Multiwfn was not properly cited!)

12281 Zhi-Fei Huy, Zhi-Lei Chai, Qian Zhou, et al., The first salamo-type mixed-ligand Cu(II) coordination polymer: Synthesis, crystal structure and theoretical studies, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

12282 Xuemei Yu, Wenqi Ge, Lisheng Fan, et al., Additive engineering of novel double-site passivator in perovskite solar cells, Carbon (2023)

12283 Shreya Banerjee, Sunil K. Gupta, Erode N. Prabhakaran, Direct Evidence for Synchronicity between Rotation along Cα−C′ and Pyramidalization of C′ in Amides, ChemistrySelect (2023)

12284 Michael Purdy, Jessica R. Walton, Kealan J. Fallon, et al., Aza-Cibalackrot: Turning on Singlet Fission Through Crystal Engineering, J. Am. Chem. Soc. (2023)

12285 Rao Aqil Shehzad, Riaz Hussain, Javed Iqbal, Khurshid Ayub, Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2–10), Mater. Sci. Semicond. Proc., 163, 107558 (2023) (Multiwfn was not properly cited!)

12286 Peiyuan Zuo, Junhao Jiang, Donglin Chen, et al., Enhanced Interfacial and Dielectric Performance for Polyetherimide Nanocomposites through Tailoring Shell Polarities, ACS Appl. Mater. Interfaces (2023) (Multiwfn was not properly cited!)

12287 Musa Erdo˘gan, Ali Yes¸ilda˘g, Hilal Medetalibeyo˘glu, Sabit Horoz, Syntheses, DFT studies and comparatively photovoltaic applications of some pyrene-imine hybrid derivatives, Opt. Mater., 140, 113766 (2023)

12288 Nannan Chen, Yongbo Wei, Wei Liu, et al., Aggregation Induced Transition by Modulation of Substituent Groups on Rofecoxib Analogues and Multi-Stimulus Response Properties, ChemistrySelect (2023)

12289 Yiming An, Yumeng Chen, Xue Lei, et al., Experimental and theoretical study of tetraphenylethylene-based dicationic compounds for corrosion inhibition of steel and brass in an acidic medium, New J. Chem., (2023)

12290 Soumyadeep Mitra, Sudipta Ray, Narendranath Ghosh, et al., Designed and synthesized de novo ANTPABA-PDI nanomaterial as an acceptor in inverted solar cell at ambient atmosphere, Nanotechnology (2023)

12291 W. Han, D. Li, X. Hu, et al., Photocatalytic activation of peroxymonosulfate by carbon quantum dots: rational regulation of surface functionality and computational insights, Mater. Today Chem., 30, 101546 (2023)

12292 Fan Wu, Xueyu Nie, Yulun Nie, et al., Layered double hydroxide driven 1O2 non-radical or •OH radical process for the degradation, transformation and even mineralization of sulfamethoxazole via efficient peroxymonosulfate activation, Sep. Purif. Technol., 318, 123969 (2023)

12293 Ernest C. Agwamba, Hitler Louis, Praise O. Olagoke, et al., Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3 and NH3 gases, RSC Adv., 13, 13624 (2023)

12294 Ling Wang, Yanhang Xiong, Xiaowei Zhou, et al., Complexation mechanism of crown ethers with rubidium and cesium ions using density functional theory, Comput. Theor. Chem. (2023)

12295 Isabel del Castillo-Velilla, Ahmad Sousaraei, Ignacio Romero-Muñiz, et al., Synergistic binding sites in a metal-organic framework for the optical sensing of nitrogen dioxide, Nat. Commun., 14, 2506 (2023)

12296 Hui Chen, Yupan Li, Haiyi Chen, Juan Li, A theoretical study of the mechanisms, regio- and enantioselectivities associated with rhodium-catalyzed allylic alkylation reactions using hard benzylzinc nucleophiles, Mol. Catal., 545, 113211 (2023)

12297 Dehai Liang, Zhe Sun, Shirong Lu, et al., Solvent-Free Grinding Synthesis of Hybrid Copper Halides for White Light Emission, Inorg. Chem. (2023)

12298 Huixue Li, Xiaofeng Wang, Kun Yuan, et al., Fluorescent Mechanism of a Highly Selective Probe for Copper(II) Detection: A Theoretical Study, ACS Omega (2023)

12299 Xiaolan Qin, Yue Xu, Boxuan Lou, et al., Enhanced Direct Crystallization Resolution of Racemates Mediated in Chiral Ionic Liquid Cosolvent Mixtures: Experimental, Statistical, and QM Simulation Studies, Cryst. Growth Des. (2023)

12300 Dorna Bijani, Reza Ghiasi, Sahar Baniyaghoob, DFT investigation of stability, electronic and optical properties of coordination of C20 corannulene to Fe(CO)4, Inorg. Chem. Commun. (2023)

12301 Haobam Kisan Singh, Rabu Ranjan Changmai, Niharika Keot, et al., A Computational Insight on the Noncovalent Interactions of Aminothiazole-based Palladium(II) Complexes with DNA as a Potent Anticancer Agent, Polyhedron (2023)

12302 Imen Ch´erif, Hanen Raissi, Khouloud Abiedh, et al., Computational studies on optoelectronic and nonlinear optical properties of para-substituted nitrobenzofurazan compound, Mater. Today Commun., 35, 106133 (2023)

12303 Yuanyuan Jia1, Daoling Peng, Density Functional Theory Study of the Secondorder Nonlinear Optical Properties of Novel Fluorenone Derivatives, Japan Journal of Research (2023)

12304 Xuexue Liang, Ge Bai, Chun Hua Niu, et al., High inhabitation activity of CMCS/Phytic acid/Zn2+ nanoparticles via flash nanoprecipitation (FNP) for bacterial and fungal infections, Int. J. Biol. Macromol. (2023) (Multiwfn was not properly cited!)

12305 Ruiyu Fu, Tingze Ren, Yanhui Zhang, et al., Hexafluoroisopropanol-based supramolecular solvent for liquid phase microextraction of triazole fungicides in drinking water and beverages, Microchem. J., 191, 108842 (2023)

12306 Guikun Lin, Wenbin Xie, Yao Xiao, et al., Effects of solvents on excited-state proton transfer behaviors and photophysical property of 3NTF, J. Phys. Org. Chem. (2023)

12307 Ruizhong Lu, Songqi Ma, Yang Zhai, et al., Acetylcholine-based deep eutectic solvents for highly efficient SO2 absorption, selective separation from CO2 and their mechanism, J. Mol. Liq. (2023)

12308 Xiaofang Bao, Xiao Liu, Ran Dou, et al., How are N-methylcarbamates encapsulated by β-cyclodextrin: Insight into binding mechanism, Phys. Chem. Chem. Phys. (2023)

12309 Caijin Lei, Jie Tang, Qinghua Zhang, et al., Toward High-Energy and Low-Sensitivity Energetic Materials Based on a Fused [5,5,5,6]-Tetracyclic Backbone, Org. Lett. (2023)

12310 Sayed Zahid Nasim, Sehrish Sarfaraz, Faheem Jan, et al., Computational Insights of Excited State Intramolecular Proton Transfer (ESIPT) Based Fluorescent Detection and Imaging of γ-Glutamytranspeptidase Activity, Spectrochim. Acta A (2023)

12311 Shuang-Liang Liu, Yan Qiao, Yang Wang, Exploring a general mechanistic map on NHC-catalyzed activation/transformation reactions of saturated carboxylic anhydrides, Org. Chem. Front. (2023)

12312 Yumiao Dong, Qinhui Xie, Shuo Wu, et al., Revealing Adsorption Mechanism of p-Mercaptobenzoic Acid with TiO2 Surfaces Using Electric Field-Enhanced Semiconductor SERS, J. Phys. Chem. C (2023)

12313 Hao Dong, Tao Wang, Xiaobo Wang, et al., Humidity sensitivity reducing of moisture swing adsorbents by hydrophobic carrier doping for CO2 direct air capture, Chem. Eng. J., 466, 143343 (2023)

12314 Peiquan Lu, Xiaoyu Zhou, Xiuling Wen, et al., Group 13 metal catalysts for hydrogen activation and hydrogenation, J. Catal. (2023)

12315 Yingshi Zhu, Jianqiu Zhu, Huabin ShenTu, et al., Deformation of charge density activated by conductive carbon with the piezoelectric effect of tourmaline for highly promoting Fe3+/Fe2+ cycle in Fenton-like process, Appl. Catal. B, 334, 122824 (2023)

12316 Masrur Khodiev, Utkirjon Holikulovy, Abduvakhid Jumabaev, et al., Solvent effect on the self-association of the 1,2,4-triazole: A DFT study, J. Mol. Liq., 382, 121960 (2023)

12317 Maxime Ferrer, Ibon Alkorta, Josep M. Oliva-Enrich, José Elguero, Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO2, Struct. Chem. (2023)

12318 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Insights into the Reduction Mechanisms of Np(VI) to Np(V) by Carbohydrazide, J. Phys. Chem. A (2023)

12319 Sanbao Dong, Jiabao Fan, Chenwei Liu, et al., Experimental and computational investigations on foaming properties of anionic-nonionic-zwitterionic surfactants and amino acid compounds to address the liquid loading of natural gas wells, J. Mol. Liq., 382, 122016 (2023)

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12321 Yin Xianhua, Li Jingtong, Chen Huicong, Luo Yaonan, Terahertz Absorption Peaks Formation Mechanism of Imidazole and Pyrazole, 激光与光电子学进展, 60, 0930005 (2023)

12322 Subhajit Saha, Sudipta Khamrui, Rajib Moi, et al., Photochromism and Photomagnetism in 1,4-bis(4,5-diphenyl-imidazolyl)benzene Chromophores: Water Assisted π-stacksfor the Generation of Stable Free Radicals in Solid State, ChemRxiv (2023)

12323 Ernest C. Agwamba, Akaninyene D. Udoikono, Hitler Louis, et al., Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots, Chem. Phys. Impact (2023)

12324 Luis Gustavo Guillén, Lioudmila Fomina, Roberto Salcedo, Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study, J. Mol. Model. (2023)

12325 Fengtao Chen, Yawei Qin, Jin-Yong Dong, Copolymerization of ω-Alkenyltrimethylsilane with Ethylene by MgCl2/TiCl4 Catalyst: Effect of Alkenyl Length on Comonomer Incorporation, Macromol. React. Eng. (2023)

12326 Muhammad Khalid, Saira Hanif, Sarfraz Ahmed, et al., Exploration of Nonlinear Optical Behavior in Asymmetric Dithieno [3,2b:2′,3′d] pyrrole based Push Pull Constrain: A Theoretical Approach, J. Saudi Chem. Soc. (2023)

12327 Iakov S. Fomenko, Olga S. Koshcheeva, Nina I. Kuznetsova, et al., Novel Copper(II) Complexes with BIAN Ligands: Synthesis, Structure and Catalytic Properties of the Oxidation of Isopropylbenzene, Catalysts, 13, 849 (2023)

12328 Yupeng Tang, Yanfei Zhao, Haiying Yang, Nan Li, Hydrogen storage in C6O6M6 (M = Li, Na): A DFT study, Int. J. Hyd. Energy (2023)

12329 Yun-Li Zhang, Teng-Fei He, Zi-Kang Zhao, et al., Self-Consistent Quantum Mechanics/Embedded Charge Study on Aggregation-Enhanced Delayed Fluorescence of Cu(I) Complexes: Luminescence Mechanism and Molecular Design Strategy, Inorg. Chem. (2023)

12330 Abdelhamid Khadiri, Ismail Warad, Zaki S. Safi, et al., Theoretical calculation of the influence of internal acceptor on photovoltaic performances in triphenylamine-based dyes for dye-sensitized solar cells, J. Photochem. Photobiol. A (2023)

12331 Ikechukwu C. Nwobodo, Hitler Louis, Tomsmith O. Unimuke, et al., Molecular Simulation of the Interaction of Diclofenac with Halogen (F, Cl, Br)-Encapsulated Ga12As12 Nanoclusters, ACS Omega (2023)

12332 Pan Xu, Zhijie Shang , Guoxuan Li, et al., Efficient purification of biogas using ionic liquid as absorbent: Molecular thermodynamics, dynamics and experiment, J. Environ. Chem. Eng., 11, 110083 (2023)

12333 Huikun Zhang, Weiqiang Tang, Peng Xie, Shuangliang Zhao, Demystifying Solvent Effects on Diels–Alder Reactions in Pure and Mixed Solvents: A Combined Electronic DFT and QM/MM Study, Ind. Eng. Chem. Res. (2023)

12334 Guona Li, Hongzhen Xie, Xing Li, Highly Sensitive Colorimetric Detection of the ToxicMetal Cadmium in Rice Using a New TAA@AuNPs Sensor, ResearchSquare (2023)

12335 Rui Xiong, Li Xu, Yong Tang, et al., Identifying the Protonation Site and the Scope of Non-Proline Cis-Peptide Bond Conformations: A First-Principles Study on Protonated Oligopeptides, Phys. Chem. Chem. Phys. (2023)

12336 Zhixiang Zhou, Jinhu Bai, Long Liu, et al., Synthesis of 1-Methyl-4-methoxyethyl-1,2,4-triazolium Dicyanamide and Its Plasticizing Behavior on HTPB/TDI Curing System, ChemistrySelect (2023)

12337 Chahrazad El Abiad, Smaail Radi, Mohamed El Massaoudi, et al., Porphyrin-silica gel hybrids as effective and selective copper(II) adsorbents from industrial wastewater, J. Environ. Chem. Eng. (2023)

12338 Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials, J. Mol. Graph. Model. (2023) (Multiwfn was not properly cited!)

12339 Pin-Wen Huang, Cong-Zhi Wang, Qun-Yan Wu, et al., Enhanced Am/Eu separation ability of disulfonated diamide N-heterocyclic ligands by adjusting N-, O-donor affinity: A theoretical comparative study, Sep. Purif. Technol., 319, 124030 (2023)

12340 Pei-Pei Jia, Lianrui Hu, Wei-Tao Dou, et al., An efficient hierarchical self-assembly approach to construct structurally diverse two-step sequential energy-transfer artificial light-harvesting systems, J. Mater. Chem. C (2023)

12341 Epicurioua A. Frazier, Rajendra P. Patil, Chandrakant B. Mane, et al., Environmental exposure and nanotoxicity of titanium dioxide nanoparticles in irrigation water with the flavonoid luteolin, RSC Adv., 13, 14110 (2023)

12342 Bing Xin Liu, Dan Lei, Shun Ping Shi, et al., DFT Study of Hydrogen Evolution Reactions of Water Molecule with In7 and In6Al Clusters, ResearchSquare (2023)

12343 Jiangyu Chen, Lei Cai, Conghui Jiang, et al., Phase Distribution Manipulation through Molecular Interaction Enables Efficient Quasi-2D Perovskite Light-Emitting Diodes, J. Phys. Chem. C (2023) (Multiwfn was not properly cited!)

12344 Hongtao Duan, Rui Zhang, Lu Yuan, et al., Exploring the therapeutic mechanisms of Gleditsiae Spina acting on pancreatic cancer via network pharmacology, molecular docking and molecular dynamics simulation, RSC Adv., 13, 13971 (2023) (Multiwfn was not properly cited!)

12345 Priya Rani, Ranjeet Dalal, Sunita Srivastava, Enhanced NIR fluorescence quantum yield of graphene quantum dots using dopants, Phys. Scripta (2023)

12346 Valentina Ferraro, Matteo Girotto, Jesús Castro, Marco Bortoluzzi, Intense millisecond-long red luminescence from heteroleptic Cu(I) 2,1,3-benzothiadiazole complexes, Dyes Pigments, 217, 111388 (2023)

12347 Abdul Hamid Malhan, Venkatesan S. Thimmakondu, Krishnan Thirumoorthy, Five Bonds to Carbon through Tri-Coordination in Al3C−/03, Chemistry, 5, 1113 (2023)

12348 Guochen Sun, Jian Gao, Hong Li, Liquan Chen, Oxidized Kinetic Normal Distribution Models for Sophisticated Electrochemical Windows, J. Phys. Chem. C (2023)

12349 Jinfeng Zhao, Haohua Zhang, Liming Fan, et al., Unveiling and regulating the solvent-polarity-associated excited state intramolecular double proton transfer behavior for 1-bis(benzothiazolyl)naphthalene-diol fluorophore, Spectrochim. Acta A, 299, 122831 (2023)

12350 Kaifeng Wang, Xiaoguang Bao, Mechanistic Understanding on the Dual Gold and Photoredox-Catalyzed Thiosulfonylation of Alkynes and Enynes: A DFT Study, Org. Chem. Front. (2023)

12351 Xiaoming Tao, Su Yang, Lei Zhang, et al., High-performance green moisture-electric generator based on supramolecular hydrogel with tens of milliamp electricity toward practical applications, ResearchSquare (2023)

12352 Qing Sun, Hang Chen, Jianguo Yu, A DFT investigation of the lithium extraction process under different diluent environments, Chem. Eng. Sci., 277, 118857 (2023)

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12355 Michael Purdy, Synthesis and Characterisation of Singlet Fission and Open-Shell Materials for Optoelectronic Application, PhD dissertation of University of Cambridge (2023)

12356 Yuye Li, Jinfang Xu, Min Zhang, Theoretical Analysis of the Properties of Monocarbonyl Curcumin Analogs, Polycycl. Aromat. Comp. (2023)

12357 Le-Chuan Feng, Jian Zhang, Lin Dou, Wen-Kui Dong, Synthesis, structure, theoretical studies, and fluorescence properties of two multinuclear Cu(II) bis(salamo)-like complexes, J. Coord. Chem. (2023)

12358 Yishan Chen, Lifeng Yao, Fan Wang, Intermolecular interactions involving the N-heterocyclic carbene and its heavier analogues C2H4N2X: (X = C, Si, Ge, Sn, Pb) with YH3F (Y = Si, Ge, Sn, Pb), Mol. Phys. (2023)

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12364 Alberto Gutiérrez, Abigail Maletta, Santiago Aparicio, Mert Atilhan, A theoretical study of low concentration per- and polyfluoroalkyl substances (PFAS) remediation from wastewater by novel hydrophobic deep eutectic solvents (HDES) extraction agents, J. Mol. Liq. (2023)

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12368 A. S. Kozlenko, A. D. Pugachev, I. V. Ozhogin, et al., Condensation of formyl-substituted indoline spiropyrans with 3H-indolium salts: specific features, Russ. Chem. Bull., 72, 979 (2023)

12369 Marcel Härterich, Alexander Matler, Rian D. Dewhurst, et al., A step-for-step main-group replica of the Fischer carbene synthesis at a borylene carbonyl, Nat. Commun., 14, 2764 (2023)

12370 Na Kang, Zeng-Xia Zhao, Hong-Xing Zhang, Mechanistic Study on CpRh(III)-Catalyzed [3 + 2] Annulation of Aniline Derivatives with Vinylsilanes: A DFT Study, J. Org. Chem. (2023)

12371 Xin Xie, Nan Gao, Li Wang, Yurui Fang, Yingzhou Huang, Plasmon-Mediated Selective Chemical Reaction of Aromatic Molecules with Amino and Nitro Functional Groups, J. Phys. Chem. C (2023)

12372 Pingping Sun, Devesh R Kripalani, Weijie Chi, Molecular Principles of the Excited-State Intramolecular Thiol Proton Transfers in 3-thiolflavone Derivatives, Chem. Asian J. (2023)

12373 Fawze Alnadari, Sam Al-Dalali, Fei Pan, et al., Physicochemical Characterization, Molecular Modeling, and Applications of Carboxymethyl Chitosan-Based Multifunctional Films Combined with Gum Arabic and Anthocyanins, Food Bioproc. Technol. (2023)

12374 Alioui Abdelaaziz, Si Mohamed Bouzzine, Mohamed Hamidi, Reda M. El-Shishtawy, High photovoltaic performance (23.75) of triazatruxene-based dye-sensitized solar cells containing different π bridges: computational investigation, New J. Chem., 47, 8723 (2023)

12375 Chun-Mei Xiao, Ming-Jie Ma, Xi-Lin Xiao, et al., Unraveling complexation and separation of novel asymmetric uranyl-5-methoxy-2-(4-methoxy-6’-(quinazolin-2-yl)-[2,2’-bipyridin]-6-yl) quinazoline to chiral fungicides R/S-metalaxyls and R/S-benalaxyls, Sep. Sci. Technol. (2023)

12376 Rajneesh Kumar, Santosh Kumar Yadav, Ajeet Singh, Electronically Tunable Cyanoethynylethenes and Tetracyanobuta-1, 3-dienes Based Push–pull Organic Chromophores for Enhanced Nonlinear Optical Activity: A DFT Perspective, Comput. Theor. Chem. (2023)

12377 Yizhi Wang1, Xiuhua Cui1, Jing Liu, et al., The geometries and electronic structures of ZrnCu(n=2~12) clusters: A joint machine learning potential-density functional theory investigation, Chin. Phys. B (2023)

12378 Shangwei Zhang, Wei Ouyang, Xinghui Xia, et al., Mechanistic insight into Dehalococcoides-mediated reductive dechlorination of polychlorinated biphenyls, Phys. Chem. Chem. Phys. (2023)

12379 Iman Salahshoori, Majid Namayandeh Jorabchi, Somayeh Ghasemi, et al., Advancements in Wastewater Treatment: A Computational Analysis of Adsorption Characteristics of Cationic Dyes Pollutants on Amide Functionalized-MOF Nanostructure MIL-53 (Al) Surfaces, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

12380 Ernest C. Agwamba, Hitler Louis, Innocent Benjamin, et al., Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations, Chem. Phys. Impact (2023) (Multiwfn was not properly cited!)

12381 Jiayao Li, Quiyan Feng, Changwei Wang, Yirong Mo, On the Nature of Inter-Anion Coinage Bonds, Phys. Chem. Chem. Phys. (2023)

12382 Xiao Wang, Xuechuan Wang, Qingxin Han, et al., Intelligent detection strategy and bioimaging application of dual-responsive Hg2+ and ONOO− using near-infrared probes, Anal. Chim. Acta, 1266, 341358 (2023) (Multiwfn was not properly cited!)

12383 Yu Fu, Zecong Ye, Denghui Liu, et al., Macrocyclic Engineering of Thermally Activated Delayed Fluorescent Emitters for High-Efficiency Organic Light-Emitting Diodes, Adv. Mater. (2023)

12384 Xinxu Zhang, Hui Jia, Fangzhen Tian, et al., Build a Ruler to Measure Electron Localization Function with Machine Learning Models: S-Au bonds Quantification in Thiolate Protected Gold Nanoclusters, Arxiv (2023)

12385 Zeshi Wang, Wenhui Zhong, Jun Jiang, Song Wang, Decoupling Analysis of O2 Adsorption on Metal–N–C Single-Atom Catalysts via Data-Driven Descriptors, J. Phys. Chem. Lett., 14, 4760 (2023)

12386 Joyanta K. Saha, Jahir Raihan, Mohammad Abdul Matin, Joonkyung Jang, Impact of gases on the planarity of alkyl-substituted α-oligofuran: DFT study, Struct. Chem. (2023)

12387 Maroof Ahmad khan, Shehwas kalsoom, Ali Raza Ayub, et al., Host-guest coupling to potentially increase the bio-accessibility of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea by nanocarrier graphyne for brain tumor therapy, a comprehensive quantum mechanics study, J. Mol. Graph. Model. (2023)

12388 Liangwei Ma, Yiwei Liu, He Tian, Xiang Ma, Switching Singlet Exciton to Triplet for Efficient Pure Organic Room-Temperature Phosphorescence by Rational Molecular Design, ChemRxiv (2023)

12389 Qing Hong, Hong Yang, Yanfeng Fang, et al., Adaptable graphitic C6N6-based copper single-atom catalyst for intelligent biosensing, Nat. Commun., 14, 2780 (2023)

12390 Fanbin Zeng, Senlin Li, Sanlue Hu, et al., Weak Solvation Effect Enhancing Capacity and Rate Performance of Vanadium-Based Calcium Ion Batteries: A Strategy Guided by Donor Number, Adv. Funct. Mater. (2023)

12391 Jiaxin Lin, Yinwu Li, Zhuofeng Ke, Feature Analysis in High-Dimensional Data: Structure–Activity Relationships of Lewis Acid–Transition-Metal Complex-Catalyzed H2 Activation, J. Phys. Chem. A (2023)

12392 Weiwu Tang, Dagang Li, Xu Zhang, et al., A modified freezing-casted conductive hierarchical porous polymer composite electrode for electrochemical extraction of uranium from water, Sep. Purif. Technol. (2023)

12393 Yun Chi, Jie Yan, Dong-Ying Zhou, et al., Electroluminescence and hyperphosphorescence from stable blue Ir(III) carbene complexes with suppressed efficiency roll-off, ResearchSquare (2023)

12394 Tian Meng, Yilin Guo, Jingwei Chen, Jiaqiang E, Exploring detailed microcosmic mechanisms of sodium chloride deposition in supercritical water reactors from the aspect of solvation structure: A combination of MD and QM simulations, J. Mol. Liq., 383, 122118 (2023)

12395 Da Sheng, Lingjun Bu, Shumin Zhu, et al., Pre-oxidation coupled with charged covalent organic framework membranes for highly efficient removal of organic chloramines precursors in algae-containing water treatment, Chemosphere, 333, 138982 (2023)

12396 Pengcheng Shi, Yingdan Zhu, Haibing Xu, et al., Insights into the carbonization mechanism of PAN-derived carbon precursor fibers and establishment of a kinetics-driven accelerated reaction template for atomistic simulation, Phys. Chem. Chem. Phys. (2023)

12397 Baozhu Yang, Shuang Huang, A Structure and Spectroscopy study about [16]Cycloparaphenylene Chiral Molecule, ResearchSquare (2023)

12398 Chen Chen, Yu Cao, Ahmad Ali, et al., How to apply terpenoid-based deep eutectic solvents for removal of antibiotics and dyes from water: Theoretical prediction, experimental validation and quantum chemical evaluation, Environ. Res. (2023) (Multiwfn was not properly cited!)

12399 Amirah Azzouz, Maan Hayyan, Potential applications of deep eutectic solvents in nanotechnology: Part II, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

12400 Jing Huang, Lei Yang, Zhangxu Chen, et al., DFT/TDDFT in silico design of ullazine-derived D-π-A-π-A dye photosensitiser, New J. Chem. (2023)

12401 Amlan Jyoti Kalita, Namrata Gohain, Abhik Bordoloi, Ankur Kanti Guha , Planar pentacoordinate carbon in 16 electron neutral CCu2Be3H4 cluster, Phys. Chem. Chem. Phys. (2023)

12402 Sandhya Rani Nayak, Jaipal Devesing Girase, Mangey Ram Nagar, et al., Solution Processable Deep-Blue OLEDs Based on Benzimidazole-TPA Conjugated through 9,9-Diethyl Fluorene (D-π-A) Luminophore with a Hybridized Local and Charge Transfer Excited State, J. Phys. Chem. C (2023) (Multiwfn was not properly cited!)

12403 Vinay Kumar D C, Chethan B S, Darshini Gowda, et al., Investigation of the crystal structure, supramolecular architecture and in-silico myelofibrosis inhibition of a triazole derivative: a structural and theoretical approach, J. Mol. Struct. (2023)

12404 Yilin Wang, Jia Chen, Chenxi Wang, et al., An electrochemical sensor based on Ce-MOF-derived Ce-doped poly(3,4-ethylenedioxythiophene) composite for efficient determination of rutin in food, Talanta (2023)

12405 Shengnan Hu, Sisi Yan, Yuanyuan Hu, et al., A PN(Pz)P Ligand Protected Au2Cu2 Complex for Photoluminescent Ultra-low Humidity Detection with Reversible Single-crystal-to-single-crystal Transformations, Inorg. Chem. Front. (2023)

12406 Zhengang Ke, Yuepeng Wang, Yanfei Zhao, et al., Ionic Liquid Hydrogen-bonding Promoted Alcohols Amination over Cobalt Catalyst via Dihydrogen Autotransfer Mechanism, ChemSusChem (2023) (Multiwfn was not properly cited!)

12407 Junjian Miao, Yubi Gao, Xiankai Jiang, Yi Gao, A highly effective halide anion sponge containing tellurium σ-hole, Mol. Phys. (2023)

12408 Jesni M. Jacob, Pralok K. Samanta, Mahesh Kumar Ravva, Computational design of efficient near-infrared TADF emitters with hot-exciton characteristics, New J. Chem. (2023)

12409 P. Sangeetha, Naiyf S. Alharbi, Aleksandr S. Kazachenko, et al., Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents, Spectrosc. Lett. (2023)

12410 Anuj Kumar, Chhaya Sharma, UiO-66-NH2: a recyclable and efficient sorbent for dispersive solid-phase extraction of fluorinated aromatic carboxylic acids from aqueous matrices, Anal. Bioanal. Chem. (2023)

12411 Yanting Liang, Yiming Luo, Ruijun Gou, et al., Theoretical study on the influence of different solvents on the growth morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF), J. Mol. Model., 29, 179 (2023)

12412 Peng Liu, Yao Li, Yawei Liu, Ju Liu, et al., Molecular Insights into the Binding Behavior of Imidazolium Ionic Liquids to the Receptor Binding Domain of the SARS-CoV-2 Spike Protein, J. Phys. Chem. B (2023)

12413 Yang Liu, Cong-Zhi Wang, Qun-Yan Wu, et al., Theoretical Insights on the Complexation of Americium(III) and Europium(III) with Diglycolamide- and Dimethylacetamide-Functionalized Calix[4]arenes, Inorg. Chem. (2023)

12414 Yuling Zhang, Hongwei Ren, Baochai Li, et al., Mechanistic insights into the lignin dissolution behavior in amino acid based deep eutectic solvents, Int. J. Biol. Macromol. (2023)

12415 Xukang Jin, Qi Duan, Xiuting Li, et al., Dissolution of Curcumin by Deep Eutectic Solvent of Fatty Acids, J. East China Univ. Sci. and Technol. (2023)

12416 Chang Liu, Leqian Song, Shuai Cao, et al., Green synthesis of 2-hydroxypropyl-β-cyclodextrin polymers crosslinked by citric acid for highly efficient removal of methylene blue, Polymer (2023)

12417 Nan Wu, An Ning, Ling Liu, et al., Methanesulfonic acid and iodous acid nucleation: a novel mechanism of marine aerosols, Phys. Chem. Chem. Phys. (2023)


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12421 Esmail Vessally, Mehdi Hosseinali, Mohammad Reza Poor Heravi, Bagher Mohammadi, DFT study of the adsorption of simple organic sulfur gases on g-C3N4; periodic and non-periodic approaches, J. Sulfur Chem. (2023)

12422 Yuan Xu, Xianwu Jing, Lang Zhou, et al., Influence of Chemical Structure of Fluorinated Surfactants on the Air/Water Interface Properties, Theor. Exp. Chem. (2023)

12423 Yiping Liu, Aiyou Hao, Pengyao Xing, Chiroluminophores based on non-conjugated benzenes, Sci. China (2023)

12424 Xinjun Jiang, Xiaowei Zhou, Wei Xu, et al., Mechanistic investigation of the influence of defects on armchair unburned carbon for PbCl2 adsorption, Sci. Prog., 106, 1 (2023)

12425 Ali Raza ayub, Muhammad Zeshan, Maroof Ahmad Khan, et al., Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique, J. Inorg. Organomet. Polym. Mater. (2023) (Multiwfn was not properly cited!)

12426 Xiaoming Song, Wenzhuo Dong, Xiufang Hou, et al., The high fluorescence sensitivity property and quenching mechanism of one-dimensional Cd-HCIA-1 sensor for nitrobenzene,
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12428 Yuling Zhang, Hongwei Ren, Baochai Li, et al., Mechanistic insights into the lignin dissolution behavior in amino acid based deep eutectic solvents, Int. J. Biol. Macromol. (2023)

12429 Untung Gunawan, Slamet Ibrahim, Atthar Luqman Ivansyah, Sophi Damayanti, Insights Into the Selective Imprinted Polymer of Voriconazole from Host-Guest Interaction Perspective, J. Mol. Liq. (2023)

12430 Sheryl Cherian Parakkal, Hannah Lalnunfeli, Sidan S., Riya Datta, Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation, Comput. Theor. Chem., 1225, 114163 (2023)

12431 Rongyang Xia, Lianjun Hu, Jingwei Cao, et al., Characterization of Octyl Hydroxamic Acid as Inhibitor on Cu Chemical Mechanical Polishing, ECS J. Solid State Sci. Technol. (2023) (Multiwfn was not properly cited!)

12432 Qiqi Quan, Zhiwei Liu, Zhaodong Li, et al., Authenticating Emergent Adulterant 6-Benzylaminopurine in Bean Sprouts: Virtual Hapten Similarity Enhanced Immunoassay, J. Agric. Food Chem. (2023)

12433 Dandan Pan, Shan Lin, Xiaomei Huang, et al., New polyketides and sesquiterpenoids from the deep-sea sulphide-derived fungus Phoma sp. 3A00413, Fitoterapia (2023)

12434 Qiao Chen, Mingdong Zhang, Yuanhui Ji, Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms, Front. Chem. Sci. Eng. (2023) (Multiwfn was not properly cited!)

12435 Zhuanfang Jing, Yongquan Zhou, Toshio Yamaguchi, et al., Alkali Metal Ion Recognition by 18-Crown-6 in Aqueous Solutions: Evidence from Local Structures, J. Phys. Chem. B (2023)

12436 Na Shan, QingQing Wang, Tao Gao, Gas-phase reaction process of water activated by bare and Oxo-Ligated protactinium ions, Chem. Phys. Lett., 825, 140606 (2023)

12437 Chunwei Liu, Zuo Tong How, Yue Ju, et al., Experimental and theoretical insight into carbamazepine degradation by chlorine‐based advanced oxidation processes: Efficiency, energy consumption, mechanism and DBPs formation, J. Environ. Sci. (2023)

12438 Mengjin Zhou, Xiaomin Qiu, Yajuan Qu, et al., Separation mechanism and thermodynamic phase behavior of n-propanol/p-xylene azeotrope from petrochemical wastewater by green solvents, J. Mol. Liq. (2023)

12439 S. Janani, Hemamalini Rajagopal, S. Sakthivel, et al., Comparison of Experimental and Theoretical spectral groups, electronic properties, topological, and molecular docking investigations of 1-N-Cbz-piperidine-4-carboxylic acid- Potential Cancer drug, J. Mol. Struct. (2023)

12440 Xun Zhang, Bin Yang, Zhenqi Zhu, et al., Terahertz Spectral Investigation of L-Cysteine Hydrochloride and its Monohydrate, Spectroscopy, 38, 23 (2023)

12441 Jayant Teotia, Vikas Kumar, Annu, Shaleen Bhardwaj, Isha Rathi, Experimental (FT‐Raman, FT‐IR and NMR) and theoretical (DFT) calculations, thermodynamic parameters, molecular docking and NLO (non-linear optical) properties of N‐(2,6‐dimethylphenyl)‐1‐piperazineacetamide, Int. J. Mater. Res. (2023)

12442 Wen-luan Xie, Bin Hu, Wen-ming Zhang, et al., Revelation of bimolecular tautomerization induced by the concerted and radical interactions in lignin pyrolysis, J. Energy Chem. (2023)

12443 Sonia Sadiq, Muhammad Waqas, Amna Zahoor, et al., Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells, J. Mol. Graph. Model., 123, 108518 (2023)

12444 Cunliang Zhang, Yanmei Liu, Haotian Guo, et al., Equilibrium solubility, solvation and dissolution thermodynamics, and DFT study of 18β-glycyrrhetinic acid in solutions of 1,4-dioxane/N,N-dimethylformamide/ethanol/isopropanol + water, J. Chem. Thermodyn., 184, 107090 (2023)

12445 Ankur K. Guha, Oriented electric field stabilized beryllium dimer, Int. J. Quantum Chem. (2023)

12446 Hitler Louis, Innocent Benjamin, Anthony C. Iloanya, et al., Functionalized (-HCO, -OH, -NH2) Iridium-doped Graphene (Ir@Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from Quantum Chemical Calculations, J. Mol. Liq. (2023)

12447 Xinyi Wen, Ye-Tao Chen, Jiaxing He, et al., Precise Tuning Near-Infrared Photothermal Conversion of Ternary Cocrystals Via Supramolecular Interactions, RRL Solar (2023)

12448 QiFan Liu, Nuerbiye Aizezi, Bumaliya Abulimiti, et al., Effect of methyl substitution on hydrogen bond structure of anthocyanin, ResearchSquare (2023)

12449 Maomao Yao, Ruilong Zhou, Mingshuai Yuan, et al., Multifunctional Semiconducting Fibers for Visual Detection of Sarin Gas, Adv. Fiber Mater. (2023)

12450 S. Dharani, G. Kalaiarasi, Vincent M. Lynch, R. Shankar, R. Prabhakaran, Unpredicted coordination of hydrogen chloride in organoruthenium(II) pyrazolone complex: Synthesis, Spectral and Structural characterization, Inorg. Chem. Commun. (2023)

12451 Xinghua Wang, Kai Yang, Ya-Nan Wang, et al., Origins of Catalyst-Controlled Chemoselectivity in Transition-Metal-Catalyzed Divergent Epoxide Conversion, ACS Catal., 13, 7616 (2023)

12452 Chongchong Liu, Lijing Wang, Peifang Wang, et al., Extraordinarily selective regulation of singlet oxygen in peroxymonosulfate activation via bimetallic hybridization coupling vacancy engineering for wastewater remediation, Sep. Purif. Technol. (2023)

12453 Tong Wang, Ning Wang, Minghao Wang, et al., Theoretical exploration and experimental regulation of the degradation of Δ9-tetrahydrocannabinol in hemp seed oil by density functional theory, Food Res. Int., 170, 112996 (2023)

12454 Zezhi Lin, Wei Cao, Jianjun Zhang, et al., Specific separation of flavonoids isomers by defect modulated metal-organic framework HKUST-1: Experiment and density functional theory analysis, Appl. Surf. Sci. (2023)

12455 Chiara Salvitti, Nuno A. G. Bandeira, Federico Pepi, et al., Sulphur Dioxide Oxidation by Zinc and Zinc Oxide Nitrate/Nitrite Complexes in the Gas Phase: An Interplay between Redox-Active Ligands and Metal., Chem. Eur. J. (2023)

12456 Norberto Monteiro, Richele Machado, Modeling the adsorption mechanism of 3-tertiary- butyl-4-hydroxyanisole (3BHA) on polyethylene and polypropylene microplastics., ResearchSquare (2023)

12457 Talmazan, M. Podewitz, PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent, ChemRxiv (2023)

12458 Mohsen D. Mohammadi, Hewa Y. Abdullah, Hitler Louis, et al., Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI, Chem. Phys. Impact (2023)

12459 Jia-Wei Hou, Yan-Qing Gong, Gang Li, et al., Preparation and Study on the Single-Crystal Structure of Flurbiprofen–Salicylamide Co-crystal, Pharmaceutical Fronts, 5, e101 (2023)

12460 Yingli Su, Yan Shen, Xiang-Yuan Li, Haisheng Ren, Mechanisms and Energetics for Benzophenone Photosensitized Thymine Damage and Repair from Paternò-Büchi Cycloaddition, Phys. Chem. Chem. Phys. (2023)

12461 Lei Hua, Yuchao Liu, Haisong Zhao, et al., Constructing High-Efficiency Orange-Red Thermally Activated Delayed Fluorescence Polymers by Excited State Energy Levels Regulation via Backbone Engineering, Adv. Funct. Mater. (2023)

12462 Haydar Mohammad-Salim, Asmita Mondal, Jesus Vicente de Julián-Ortiz, Nivedita Acharjee, Diastereoselective Green Synthesis of Pyrrolo[1,2-a]quinolines via [3+2] Cycloaddition Reaction: Insights from Molecular Electron Density Theory, ResearchSquare (2023)

12463 Yuan-Ji Yan, Ya-Ting La, Xun Li, et al., Investigating poly-nuclear Zn(II) and Ni(II) complexes based on a formyl-appended single salamo-type ligand, J. Mol. Struct., 1288, 135843 (2023)

12464 Haydar Mohammad-Salim, Jesus Vicente de Julián-Ortiz, Theoretical insight into the mechanism and selectivity of the [3+2] Cycloaddition Reaction of N-methyl-1-phenylmethanimine Oxide and Bicyclopropylidene with a MEDT Perspective, ResearchSquare (2023)

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12466 Ernest C. Agwamba, Gideon E. Mathias, Hitler Louis, et al., Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study, Mater. Today Commun. (2023)

12467 Bruno González, Nicolás Veiga, Gonzalo Hernández, et al., Reactivity of the Iboga Skeleton: Oxidation Study of Ibogaine and Voacangine, J. Nat. Prod. (2023)

12468 J.N.Cheerlin Mishma, V.Bena Jothy, B. Narayana, et al., Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2,4-Dinitrophenyl) hydrazono)methyl) phenol -Potent drug anti-brain cancer, J. Mol. Struct. (2023)

12469 Bravanjalin Subi. E, D.Arul Dhas, I.Hubert Joe, Gunasekaran Gd, Sindhusha S, Synthesis, theoretical and experimental spectroscopic techniques, proton transfer study on Metachlorphenprop-p-anisidine: in-vitro and in-silico antimicrobial analysis, J. Mol. Struct. (2023)

12470 Areeba Asif, Nimra Maqsood, Muhammad Ans, et al., End-Capped Modeling of Dithienopicenocarbazole Based Derivatives for High-Performance Photovoltaic Cells with Optoelectronic Response Over 900 nm, Optik (2023)

12471 Peng Cui, Yuan Xue, Investigation of photocatalytic performance of GQD/Ir(III) complex nanocomposite: Effect of π-conjugation, J. Alloys Comp., 960, 170668 (2023)

12472 Deepak Parmar, Manju Rani, Naveen Kumar, et al., Molecular interaction analysis and Transport properties of Binary liquid mixtures containing 1-Amino-2-propanol and alkyl acetates at T= 298.15-318.15 K: Application of Graph theory and DFT Studies, J. Saudi Chem. Soc. (2023)

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12474 Yihan Zhen, Cuijuan Zhang, Yongdan Li, Imidazolium-functionalized liquid ferrocene derivative positive material enables robust cycling stability of non-aqueous redox flow battery, Chem. Eng. J. (2023)

12475 Alvina Rasool, Beriham Basha, Abraham Elmushyakhi, et al., Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell, J. Mol. Graph. Model. (2023)

12476 Load mechanism and release behaviour of synephrine-loaded calcium pectinate beads: Experiments characterizations, theoretical calculations and mathematical modeling, Int. J. Biol. Macromol. (2023)

12477 Chen Yu, Degang Li, Wenyuan Han, et al., Improvement of photostability and thermal stability of PVC by carbon quantum dots loaded on TiO2, Vinyl Add. Technol. (2023)

12478 Wei Liu, Zexin Wang, Nannan Chen, et al., A novel insight into the dual state emission mechanism of a new rofecoxib derivative and its multi-functional applications, J. Photochem. Photobiol. A, 443, 114868 (2023)

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12480 Zairui Yang, Penghao Zhu, Zaka Ullah, et al., Synchronous Light Harvesting and Energy Storing Organic Cathode Material 1,4-Dihydroxyanthraquinone for Lithium-Ion Batteries, Chem. Eng. J. (2023)

12481 Parvin Moghimi, Shadi Bolourian, Ali Shiri, et al., The origin of experimental regioselectivity in ring-closing reaction of pyrido[1,2-e]purine systems and comparison of the aromaticity character of probable products: a mechanistic study based on DFT insights, New J. Chem. (2023)

12482 Sean A. C. McDowell, Zhihao Niu, Qingzhong Li, π-Hole Triel Bonds between TrPhX2 (Tr = B, Al, Ga; X = F, Cl, Br, CH3, OH) and (BH)2(NHC)2 (NHC = Nitrogen-Heterocyclic Carbene), Crystals, 13, 872 (2023)

12483 Peng Cui, Jian Zhang, Impact of S,B and S,P co-doping on the photovoltaic performance of graphene quantum dots, Adv. Nat. Sci: Nanosci. Nanotechnol., 14, 025011 (2023)

12484 Ekaterina S. Starnovskaya, Maria I. Savchuk, Aluru Rammohan, et al., Carbazole/fluorene substituted 5-phenyl-2,2'-bipyridine D-π-A fluorophores: Photophysical data, hyperpolarizability and CT-indices, New J. Chem. (2023)

12485 Yingqi Qiu, Wuji Lai, Yu Feng, et al., DFT, FMO, ESP, Molecular Docking and Molecular Dynamics Simulations of Bis-2-(2-Phenethyl)Chromone as a Potential PPAR Agonist, Lett. Org. Chem., 20, 678 (2023)

12486 Eugene Katlenok, Maxim L. Kuznetsov, Anton Vladimirovich Cherkasov, et al., Metal-involving C···dz2-PtII Tetrel Bonding as a Principal Component of Stacking Interaction between Arenes and the Platinum(II) Square-plane, Inorg. Chem. Front. (2023)

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12489 Benqiang Zhu, Xiuxiu Zhao, Yingchao Zhang, et al., One-pot conversion of α-pinene into biomass high energy density fuel over a bifunctional zeolite catalyst, Biomass Bioenergy, 174, 106859 (2023)

12490 Iman Salahshoori, Majid Namayandeh Jorabchi, Somayeh Ghasemi, et al., MIL-53 (Al) nanostructure for non-steroidal anti-inflammatory drug adsorption in wastewater treatment: Molecular simulation and experimental insights, Process Saf. Environ., 175, 473 (2023)

12491 Yunqi Zhao, Liangmeng Zhu, Yanqiang Li, et al., Design and synthesis of anisotropic crystals with π-conjugated rings toward giant birefringence, Mater. Chem. Front. (2023)

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12493 Hongbin Zhuang, Xin Xin, Xiaoxing Fan, Wei Shi, Effectively controlling luminescent property and the ESIPT behavior of styryl dyes by atomic substituent, Chem. Phys., 572, 111969 (2023)

12494 Sohan Lal, Richard J. Staples, Jean’ne M. Shreeve, FOX-7 derived nitramines: Novel propellants and oxidizers for solid rocket propulsion, Chem. Eng. J., 468, 143737 (2023)

12495 Maohua Cai, Furong Ma, Can Hu, et al., Design and synthesis of proteolysis-targeting chimeras (PROTACs) as degraders of glutathione peroxidase 4, Bioorg. Med. Chem., 90, 117352 (2023)

12496 Mohamad H. Al-Jabiri, Arsh S. Hazrah, Aran Insausti, et al., Rotational spectroscopic studies of para-nitrobenzoic acid, para-aminobenzoic acid, para-chlorobenzoic acid, and para-hydroxybenzoic acid, J. Mol. Spectrosc., 394, 111790 (2023)

12497 Benjamin List, Jung Tae Han, Hui Zhou, Brønsted Acid Catalyzed Asymmetric Silylation of Biaryl Diols, Synlett (2023)

12498 Santosh Kumar Yadav, Ajeet Singh, Molecular modeling and investigation of optoelectronic behaviour of metal substituted triamantane, Struct. Chem. (2023)

12499 Sneha Parambath, Pattiyil Parameswaran, Neutral Three Membered 2π Aromatic Beryllacycle having σ hole, ChemistrySelect (2023) (Multiwfn was not properly cited!)

12500 T.N. Lohith, M.K. Hema, C.S. Karthik, et al., Probing the Hydrogen Bond Network in the Crystal Structure of a Sulfonamide Derivative: A quantum chemical approach, J. Mol. Struct. (2023)

12501 N. Elangovan, S. Sowrirajan, Abdullah Yahya Abdullah Alzahrani, et al., Fluorescent Azomethine by the Condensation of Sulfadiazine and 4-Chlorobenzaldehyde in Solution: Synthesis, Characterization, Solvent Interactions, Electronic Structure, and Biological Activity Prediction, Polycycl. Aromat. Comp. (2023)

12502 Qian Wen, Wencai Cheng, Dujiang Liu, et al., Analysis of gas product changes during pyrolysis of oily sludge based on density functional theory calculation, Asia-Pacific J. Chem. Eng. (2023)

12503 Ziwen Ying, Shuang Liu, Guannan Li, et al., The effect of diluent on the extraction: amide extracting chromium (VI) as an example, J. Mol. Liq. (2023)

12504 E. Bravanjalin Subi, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Synthesis, Spectroscopic Analysis, Charge and Proton Transfer Interaction Studies, In-Vitro, and In-Silico Antimicrobial, Pharmacokinetics Studies of Piperazin-1-Ium 4-Aminobenzoate Monohydrate: A Density Functional Theory Approach, Polycycl. Aromat. Comp. (2023)

12505 Zhikun Huang, Haojie Yu, Li Wang, et al., Coupling of Fe-N-C single atom catalyst and ferrocene-modified graphitic carbon nitride as an efficient photocatalyst for removal of pollutants from water, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

12506 Kejun Chen, Tarik Hafdhi Abdtawfeeq, Iman K. Kadhim, et al., Magnesium oxide nanotube as novel strategies to enhance the anticancer activity of 5-Fluorouracil, J. Mol. Liq. (2023)

12507 Sanwa Rafique, Abdullah Yahya Abdullah Alzahrani, Khadija, et al., New fluorescent probe for sensing of mefenamic acid in aqueous medium: An integrated experimental and theoretical analysis, Spectrochim. Acta A, 300, 122946 (2023)

12508 Tianwei Li, Zhe Xu, Hong Chen, et al., Constructing efficient and photostable photosensitizer with aggregation-induced emission by introducing highly electronegative nitrogen atom for photodynamic therapy, Chem. Eng. J. (2023)

12509 Donggang Tao, Ting Li, Yudi Tang, et al., Copper Tetraselenophosphate Cathode for Rechargeable Magnesium Batteries: A Redox-Active Polyatomic Anion Strategy to Design the Cathode Material, Chem. Mater. (2023)

12510 Lihong Wei, Yanling Zhou, Qian Zhou, et al., Effect of Sodium on the Evolution of Nitrogen Functionalities During Coal Pyrolysis : A Quantitative Experimental and Theoretical Investigation, Combust. Sci. Technol. (2023)

12511 Zhihao Shang, Hang Zhang, Mengfei Qu, et al., High adhesion hydrogel electrolytes enhanced by multifunctional group polymer enable high performance of flexible zinc-air batteries in wide temperature range, Chem. Eng. J. (2023)

12512 Wanjia Zhang, Xin Jin, Zhitao Feng, et al., Collectorless flotation separation of molybdenite from complex sulfide minerals employing a bi-carbonyl depressant, Sep. Purif. Technol. (2023)

12513 C.L. Shiny, A. Arun Kumar, C. Dabora Vincy, et al., Ionic, Charge Transfer Interactions, Reactivity of the NLO Molecule Morpholinium Perchlorate Comparison with Morpholinium Derivatives using DFT Method, J. Mol. Struct. (2023)

12514 Morteza Torabi Rad, Masumeh Foroutan, Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches, Langmuir (2023)

12515 Fortuna Ponte, Stefano Scoditti, Pierraffaele Barretta, Gloria Mazzone, Computational Assessment of a Dual-Action Ru(II)-Based Complex: Photosensitizer in Photodynamic Therapy and Intercalating Agent for Inducing DNA Damage, Inorg. Chem. (2023)

12516 Li Tang, Weihua Zhu, Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystal, J. Mol. Model., 29, 191 (2023)

12517 Wenfeng Cui, Chao Ma, Xiaofeng Lei, et al., Gel electrolyte with dimethyl sulfoxide confined in a polymer matrix for Li-air batteries operable at sub-zero temperature, J. Power Sources, 577, 233264 (2023)

12518 Abdelkarim Chaouiki, Maryam Chafiq, Young Gun Ko, Nature-inspired architecture combining organic–inorganic frameworks: Unique structure and active sites toward a stable anti-corrosion coating, Appl. Mater. Today, 32, 101852 (2023) (Multiwfn was not properly cited!)

12519 Daniel Oche, Hitler Louis, Victoria M. Bassey, et al., First-principles study of adsorption and sensing properties of Re and Tc-doped gallium nitride nanotube (GaNNT) for oil-dissolved gases, Results Chem., 5, 100980 (2023)

12520 Imen Chérif, Hanen Raissi, Khouloud Abiedh, Bouzid Gassoumi, et al., Exploration of intramolecular charge transfer in para-substituted nitrobenzofurazan: Experimental and theoretical analyses, Spectrochim. Acta A (2023)

12521 Yi Wang, Hengqi Zou, Yuanjiao Liu, et al., F···Br and F···S Heterohalogen-Bond-Directed 2D Self-Assemblies of a Benzothiadiazole Derivative, Langmuir (2023)

12522 Henry O. Edet, Hitler Louis, Udochukwu C. Godwin, et al., Single-metal (Cu, Ag, Au) encapsulated gallium nitride nanotube (GaNNT) as glucose nonenzymatic nanosensors for monitoring diabetes: Perspective from DFT, visual study, and MD simulation, J. Mol. Liq. (2023)

12523 Osvaldo Yañez, Ricardo Pino Rios, Revisiting hollow all-carbon structures: Aromaticity and kinetic stability, Diamond Relat. Mater. (2023)

12524 Swapan Sinha, Santanab Giri, Dimer of NBS-Heterocycle: A Potential Organic Superhalogen, Chem. Phys. Lett. (2023)

12525 Jie Zhang, Demeng Qian, Han Zhang, et al., Research on the thermal hazard characteristics of 1-propyl-3-methylimidazolium nitrate and risk assessment, Proc. Safety Environ. Protect. (2023)

12526 Yanan Wang, Yue Liang, Peng Zhao, et al., Conformation regulation induced fluorescence emission of ferulic acid-modified BODIPY photosensitizer for the detection of biothiols, J. Lumin. (2023)

12527 Rui-Lan Liu, Debo Lin, Qingxu Wang, et al., Ferrocene-Derived Sulfur-Rich Cathode for High-Performance Rechargeable Lithium Batteries, ACS Sustainable Chem. Eng. (2023) (Multiwfn was not properly cited!)

12528 Meilin Guo, Qi Li, Lu Yan, et al., ESIPT mechanism of triple emission with hydroxy-oxadiazole compound in DMSO: A theoretical reconsideration, Spectrochim. Acta A, 300, 122937 (2023)

12529 Trishnajyoti Baishya, Kamal K. Dutta, Antonio Frontera, et al., On the Importance of H-Bonding Interactions in the Enclathration of Boric Acids in Na(I) Polymers: Experimental and Theoretical Studies, Crystals, 13, 895 (2023)

12530 Mashael Alharbi, Raghad Aljohani, Raghad Alzahrani, et al., Functionality of Covalent Organic Framework (COF) in Gas Storage Application: First Principal Study, Computational Chemistry, 11, 53 (2023)

12531 Yishi Wang, Wei Qiu, Xiaohui Lu, et al., Nitrilotriacetic acid-assisted Mn(II) activated periodate for rapid and long-lasting degradation of carbamazepine: The importance of Mn(IV)-oxo species, Water Res., 241, 120156 (2023)

12532 Jacob P. Brannon, Jeri Goldberg, Jennalyn Branson, et al., Phenol-Tethered N-Heterocyclic Benzimidazol-2-ylidene Carbene Interactions with the Early Lanthanides, Organometallics (2023)

12533 Xing-Cai Huang, Yu-Xuan Jiang, Zheng-Jie Han, et al., A thiazolothiazole based Zn(II) metal−organic framework with multi-responsive fluorescent sensing toward Al3+ and oxoacid anions in an aqueous solution, J. Mol. Struct., 1289, 135897 (2023)

12534 Bo Song, Jianyu Zhang, Jiadong Zhou, et al., Facile conversion of water to functional molecules and cross-linked polymeric films with efficient clusteroluminescence, Nat. Commun., 14, 3115 (2023)

12535 Xixi Li, Rui Li, Meijin Du, et al., Mechanism analysis of synthetic musks-induced miscarriage risk in pregnant women: Molecular and adverse outcome pathways perspectives, Sci. Total Environ. (2023)

12536 Zeyu Liu, Xia Wang, Tian Lu, et al., Molecular assembly with figure-of-eight nanohoop as a strategy for collection and stabilization of cyclo[18]carbon, Phys. Chem. Chem. Phys. (2023)

12537 Xionghui Ma, Jinsheng Kang, Yuwei Wu, et al., A bifunctional polycentric-affinity MOF/MXene heterojunction-based molecularly imprinted photoelectrochemical organophosphorus-sensing platform, Chem. Eng. J. (2023)

12538 Azra Parveen, Junaid Yaqoob, Shahzaib Ijaz, et al., Exploring the Bicorannulenyl Surface for Alkali Metal Doping: Towards a New NLO Material, ChemistrySelect (2023)

12539 Mouna Harzallah, Mouna Medimagh, Noureddine Issaoui, et al., An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking, Struct. Chem. (2023)

12540 M. A. Vershinin, A. S. Novikov, S. A. Adonin, Halide Complexes [(2-Br-5-MePy)2ZnX2] (X = Cl, Br): Structure and Noncovalent Interactions in the Crystal Structure, Russ. J. Coord. Chem., 49, 294 (2023)

12541 W. M. Uvin G. De Alwis, Kevin L. Shuford, Anisotropic Behavior of Optical Properties in Edge-Modified Phosphorene Quantum Dots, J. Phys. Chem. C (2023)

12542 ShiQuan Wu, Li Li, QiQi Liang, et al., Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT, New J. Chem. (2023) (Multiwfn was not properly cited!)

12543 Bin Chen, Hongxia Hou, Dagang Zhou, et al., Organocatalytic Decarboxylation of 2-phenylbutanoic Acid and 1,4-dicyanobenzene: A DFT Investigation, ChemistrySelect (2023)

12544 Majid Moradian, Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using DFT, J. Phys. Org. Chem. (2023) (Multiwfn was not properly cited!)

12545 Hai Wu, Qinqin Xu, Kun Yin, et al., Bioimaging and detecting endogenous and exogenous cyanide in foods, living cells and mice based on a turn-on mitochondria-targeted fluorescent probe, Spectrochim. Acta A (2023)

12546 Jiaqian Wan , Yu Zou , Sun Ruiqing, et al., Destabilization mechanism of R3-R4 tau protofilament by purpurin: a molecular dynamics study, Phys. Chem. Chem. Phys. (2023)

12547 Lin Pang, Tianshi Zhang, Yuan Liu, et al., Dual noncovalent interaction facilitated highly sensitive and specific colorimetric–fluorescent sensing for tryptamines, Sens. Actuat. B, 391, 134061 (2023)

12548 Sitong Chen, Lu Li, Siwei Song, Qinghua Zhang, Regulating the Thermal Stability and Energy of Fused-Ring Energetic Materials by Hydrazo Bridging and Hydrogen-Bonding Networks, Cryst. Growth Des. (2023)

12549 Chun-Yu Liu, Ping Feng, Kari Ruotsalainen, et al., Role of La 5p in Bulk and Quantum-Confined Solids Probed by the La 5p54f1 3D1 Excitonic Final State of Resonant Inelastic X-ray Scattering, J. Phys. Chem. C (2023)

12550 Fei Luo, Lihua Liu, Ximing Chen, Lanyi Sun, Extraction of C6 α-olefin against n-paraffin in coker naphtha with deep eutectic solvents: Quantum chemical calculations and experimental investigation, J. Mol. Liq. (2023)

12551 Hasher Irshad, Mohammed A. Assiri, Khadija, et al., Triazine based fluorescent sensor for sequential detection of Hg2+ and L-Cysteine in real samples and application in logic Gate: A combination of Extensive experimental and theoretical analysis, Spectrochim. Acta A, 300, 122934 (2023)

12552 Mengchi Yang, Chao Liu, Lianfei Xu, et al., Catalytic mechanism of bi-alkali-metal-doped char in heterogeneous reduction of NO: A density functional theory study, Energy (2023)

12553 Xiaohua Liu, Ruihan Wang, Xin Wang, Dingguo Xu, High-Throughput Computational Screening and Machine Learning Model for Accelerated Metal–Organic Frameworks Discovery in Toluene Vapor Adsorption, J. Phys. Chem. C (2023)

12554 Bo Liu, Juntao Ding, Yugang Liu, et al., Elucidating the potential effects of point mutations on FGFR3 inhibitor resistance via combined molecular dynamics simulation and community network analysis, J. Comput.-Aided Mol. Des. (2023)

12555 Khadijah Saghiri, Ismail Daoud, Nadjib Melkemi, Fouzia Mesli, Molecular Docking/Dynamics Simulations, MEP analysis, and Pharmacokinetics prediction of some Withangulatin A derivatives as Allosteric Glutaminase C Inhibitors in Breast Cancer, Chem. Data Collect. (2023)

12556 Li-Li Wang, Hai-Ping Zhou, Zhi-Wen Zhao, et al., Insights into the Charge-Transfer Mechanism and Stacking Structures in a Large Sample of Donor/Acceptor Models of a Non-Fullerene Organic Solar Cell, ACS Sustainable Chem. Eng. (2023)

12557 Muhammad Nawaz Tahir, Muhammad Ashfaq, Akbar Ali, et al., Synthesis, SC XRD Based Structure Elucidation, Supramolecular Assembly Exploration Via Hirshfeld Surface Analysis, Computational and QTAIM Study of Functionalized Anilide, Acta Chim. Slov., 70, 281 (2023)

12558 Chao Sun, Jiafu Xing, Yajuan Qu, et al., Liquid–Liquid Equilibrium Measurements and Interaction Explorations for Separation of Dimethyl Carbonate and Isopropyl Alcohol Using ChCl-Based Deep Eutectic Solvents, Ind. Eng. Chem. Res. (2023)

12559 Laudenor Amorim, Renato Veríssimo de Oliveira, Lucas Lima Bezerra, et al., Analysis of Fe2+ and Mn2+ ions in DES and water: A theoretical study using Molecular Dynamic Simulations, QTAIM and NCI-RDG, Coll. Surf. A (2023)

12560 Jia-Hao Gao, Jia-Xin Wang, Pei-Pei Huang, et al., A new pyrazine carboxyl derivative and its two d10 metal coordination polymers: Syntheses, characterization, DFT and property, J. Mol. Struct., 1290, 135935 (2023)

12561 Min Ma, Yajie Zhang, Chaofan Sun, Regulating the ESIPT processes and photophysical properties of indole derivates by introducing the appropriate functional groups, J. Mol. Liq., 384, 122263 (2023)

12562 Malek Djeribi, Ichraf Nagazi, Necmi Dege, et al., Supramolecular architecture of a novel non-centrosymmetric heteromolybdate hybrid for nonlinear optical applications: structure, characterization, stability study and DFT calculations, ResearchSquare (2023)

12563 Yang Zhang, Yingying Li, Ye Song, Jie Liu, Protective and ion conductive: Ni-rich cathode with enhanced electrochemical performance via dual-modification, Appl. Surf. Sci., 634, 157700 (2023) (Multiwfn was not properly cited!)

12564 A.H. Udaya Kumar, K.J. Pampa, Nanishankar V. Harohally, et al., Structural studies of Schiff base ligand and its copper complexes: Solvents effect in 1-D polymeric and monomeric copper (II) complexes, computational and sensing studies, Mater. Chem. Phys., 306, 128031 (2023) (Multiwfn was not properly cited!)

12565 Yongjie Fan, Feifeng Wang, Jing Yang, et al., Rapid degradation of chloroquine derivatives in a novel advanced reduction process: Role of intramolecular hydrogen bond in the formation of excited triplet state compound, Sep. Purif. Technol., 322, 124259 (2023)

12566 Esin Çatal, Özge Bağlayan, Ahmet Köroğlu, et al., Assessing a double silicon decorated fullerene for the delivery of interacting flurbiprofen and salicylic acid drugs: A DFT approach, J. Ind. Chem. Soc. (2023)

12567 Lixin Liu, Qi An, Yu Duan, et al., Assembly of two palmatine pharmaceutical salts: Changing the motifs and affecting the physicochemical properties by adjusting the position of –COOH on salt formers, J. Drug Delivery Sci. Technol. (2023)

12568 Xiaoyong Zhang, Xuefeng Guo, Dan Liu, Cyclopentadiene dimerization in cucurbiturils: Origin of catalysis, dynamics and solvent effect, J. Mol. Liq., 384, 122266 (2023)

12569 Longgang Jia, Chen Wang, Shujing Zhang, et al., Structure-guided protein engineering to reconstruct the biocatalyst properties for efficient l-3,4-dihydroxyphenylalanine production, Chem. Eng. J., 469, 143894 (2023)

12570 Xinrui Li, Pengwei Yan, Langning Li, et al., Activation of peroxymonosulfate by natural pyrite for effective degradation of 2,4,6-trichlorophenol in water: Efficiency, degradation mechanism and toxicity evaluation, Sep. Purif. Technol., 322, 124253 (2023)

12571 Asmita Mondal, Nivedita Acharjee, Debnath Palit, Unveiling [3 + 2] cycloaddition reactions of pyridinium bis(methoxycarbonyl)methylides and pyridinium dicyanomethylides with cyclooctyne for indolizine synthesis from the molecular electron density theory perspective, Struct. Chem. (2023)

12572 Dachi Wang, Wenxi Wang, Le Fang, et al., Mitochondrial Protease Targeting Chimeras for Mitochondrial Matrix Protein Degradation, J. Am. Chem. Soc. (2023)

12573 Emmanuel E.D. Okon, Hitler Louis, Daniel Etiese, et al., Investigating the intermolecular interactions in the explicitly solvated complexes of Lomustine with water and ethanol., Chem. Phys. Impact (2023)

12574 Qian Yi, Miaomiao Meng, Chunan Zhao, et al., Experimental and Molecular Dynamics Simulation Study of Toluene Absorption by Nanofluids, Sep. Purif. Technol. (2023)

12575 Taouali W, Alimi K, Nangraj A.S., Casida M.E., Density-Functional Theory (DFT) and Time-Dependent DFT Study of the Chemical and Physical Origins of Key Photoproperties of End-Group Derivatives of the Nonfullerene Bulk Heterojunction Organic Solar Cell Acceptor Molecule IDIC, Arxiv (2023)

12576 Xiaojuan Chen, Yanwei Ma, Yiwen Lu, et al., A chemically self-charging flexible aqueous Zincbattery using acovalent organic framework cathode, ChemRxiv (2023)

12577 Haiyan Liu, Ning Li, Jiarui Xia, et al., Chiral helicene nanohoop in One- and Two-photon absorption and ECD spectra, Chem. Phys. Lett. (2023)

12578 Wanxiang Zhang, Zhigang Lei, Yan Wang, et al., Molecular mechanism and process of efficient separation of benzene and cyclohexane using a low-cost deep eutectic solvent, Chem. Eng. Sci., 279, 118963 (2023)

12579 Yifan Zhang, Xianwei Hu, Wendi Zhang, et al., Study on Decomposition Mechanism of K3AlF6 by Quantum Chemical Calculations, Russ. J. Phys. Chem. A, 97, 997 (2023)

12580 Jinbin Lai, Ting Tang, Xiaodong Du, et al., Oxidation of 1,3-diphenylguanidine (DPG) by goethite activated persulfate: Mechanisms, products identification and reaction sites prediction, Environ. Res. (2023)

12581 Xudong Zhou, Yujie Guo, Lei Shi, et al., Degradation pathways and mechanisms insight of indigo and shikonin with experiments and quantum chemical calculations, Dyes Pigments, 218, 111455 (2023)

12582 A. N. Isaev, Effect of Halogen at the Divalent Sulfur Atom on the Properties of Complexes with a Chalcogen and Hydrogen Bond, Russ. J. Phys. Chem. A (2023)

12583 Xiaodong Yang, Kazuhiro Yamabuki, Kenjiro Onimura, Synthesis and photophysical properties of blue emission maleimide molecules with Dual-State Emission (DSE) effects, New J. Chem. (2023)


12585 Dominika Kruszewska-Bąk, Radosław Deska, Katarzyna Matczyszyn, Sławomir Szafert, Bartłomiej Pigulski, Hybrids of Polyynes and Azo Dyes: Synthesis, Characterization, and Two-Photon Absorption, J. Phys. Chem. C (2023)

12586 Jia-Yi Chen, Man Li, Rong-Zhen Liao, Mechanistic Insights into Photochemical CO2 Reduction to CH4 by a Molecular Iron–Porphyrin Catalyst, Inorg. Chem. (2023)

12587 Subrahmanya Prasad Kuntar, Pragya Chopra, Ayan Ghosh, Tapan K. Ghanty, Unusual Spin States in Noble Gas Inserted Noble Metal Halocarbenes, FNgCM (Ng = Kr, Xe, Rn; M = Cu, Ag, Au), J. Phys. Chem. A (2023)

12588 Fahed A. Aloufi, Riyadh F. Halawani, Bassem Jamoussi, et al., Quantum Modification of Indacenodithieno[3,2-b]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency, ACS Omega (2023)

12589 Dong-En Wu, Qing-Hui Guo, Evaluating the isomeric effects of donors on the structures and photophysical properties of Donor-Acceptor-π Bridge-Donor (D1-A-π-D2) prototype fluorophores, New J. Chem. (2023)

12590 Meng Zhang, Chaojian Ding, Chaobo Li, et al., Bioactive small-molecule-based aqueous zinc-organic battery enables long-life and fast-charge performance, Sci. China Mater. (2023)

12591 Feng Tang, Jifa Wu, Zhenkun Lin, et al., A free base porphyrin as an effective modifier of the cathode interlayer for organic solar cells, Appl. Surf. Sci., 635, 157720 (2023)

12592 Yaqiang Li, Xiaochuan Ma, Chengzhi Li, et al., Investigation of novel suppressor Nitrotetrazolium Blue chloride on cobalt superconformal growth, J. Manufact. Proc., 101, 15 (2023)

12593 Rongchao Shi, Sanchuan Zhao, Rui Luo, et al., Controllable shape deformation of an organic single crystal actuated by anisotropic thermal expansion, Cell Rep. Phys. Sci. (2023) (Multiwfn was not properly cited!)

12594 Xiyu Chen, Lingwei Kong, Jaafar Abdul-Aziz Mehrez, et al., Outstanding Humidity Chemiresistors Based on Imine-Linked Covalent Organic Framework Films for Human Respiration Monitoring, Nano-Micro Lett., 15, 149 (2023)

12595 Ning Li, Mengtao Sun, Planar π-extended all-armchair edge topological cycloparaphenylenes, Phys. Chem. Chem. Phys. (2023)

12596 Rodrigo Báez-Grez, Alejandro Vásquez-Espinal, Osvaldo Yáñez, Ricardo Pino-Rios, Exploring the viability of noble gas endohedral siladodecahedranes and its perhalogenated derivatives, J. Mol. Struct. (2023)

12597 Baiyan Sui, Zhiyan Xu, Zhiyu Xue, et al., Mussel-Inspired Polydopamine Composite Mesoporous Bioactive Glass Nanoparticles: An Exploration of Potential Metal-Ion Loading Platform and In Vitro Bioactivity, ACS Appl. Mater. Interfaces (2023)

12598 Minghao Song, Chengmin Gui, Zhigang Lei, Experimental and Simulation Studies on the Capture of Chlorinated Volatile Organic Compounds by Ionic Liquids, Ind. Eng. Chem. Res. (2023)

12599 Heyang Sun, Liwen Zhang, Liting Wang, et al., Enhanced Freezing-induced Carbamazepine Degradation by Bromate Under Solar Irradiation Via The Formation of Hypobromous Acid and Hydroxyl Radical, J. Hazard. Mater. (2023)

12600 Longmei Weng, Lin Li, Haitao Yang, et al., Catechol derivatives interact with bovine serum albumin: Correlation of non-covalent interactions and antioxidant activity, Int. J. Biol. Macromol. (2023) (Multiwfn was not properly cited!)

12601 Ranjith Balu, Anthoniammal Panneerselvam, Gautham Devendrapandi, et al., Theoretical and experimental spectroscopic studies and analysis for wave function on N-phenylmorpholine-4-carboxamide benzene-1,2-diamine with computational techniques, Spectrochim. Acta A (2023)

12602 Mengyao Xv, Yue Liang, Yanwei Chi, et al., Theoretical study of the solid-state effect on red hot excitons combined with aggregation induced emission molecule, Chem. Phys., 573, 111980 (2023)

12603 Muniba Iqbal, Ajaz Hussain, Riaz Hussain, et al., Computer aided design and evaluation of benzothiadiazole based non-fullerene acceptors for organic solar cells applications, Solar Energy, 260, 34 (2023) (Multiwfn was not properly cited!)

12604 Zhikang Deng, Jinyao Zhu, Ping Li, et al., Effective adsorptive removal of tetracycline from aqueous solution by Zn-BTC@SBC derived from sludge:Experimental study and Density Functional Theory (DFT) calculations, J. Mol. Liq. (2023)

12605 Paweł Ramos, Barbara Klaudia Raczak, Daniele Silvestri, Stanisław Wacławek, Application of TGA/c-DTA for Distinguishing between Two Forms of Naproxen in Pharmaceutical Preparations, Pharmaceutics, 15, 1689 (2023)

12606 Gaoshang Jiang, Jianyong Liu, Panwang Zhou, Unraveling the Mechanism of ACQ-to-AIE Transformation of Fluorescein Derivatives, J. Phys. Chem. A (2023)

12607 Peiran Ruan, Cefei Zhang, Jin Wu, et al., Asymmetric [3+2]-Cyclization of -Imino Amide Surrogates to Construct 3,4-Diaminopyrrolidine-2,5-diones, Chem. Commun. (2023)

12608 Jinfeng Zhao, Liming Fan, Liu Li, et al., Insights into Hydrogen Bonding Effect as Well as Excited State Intramolecular Proton Transfer Associated with Solvent Polarity and Atomic Electronegativity for 2-Phenyl-3-Hydroxybenzo[g]quinolone, ChemistrySelect (2023)

12609 Zhongyue J. Yang, Qianzhen Shao, Yaoyukun Jiang, et al., Mutexa: A Computational Ecosystem for Intelligent Protein Engineering, ChemRxiv (2023) (Multiwfn was not properly cited!)

12610 Zhibei Li, Tongyu Luo, Shuhui Feng, et al., Design and synthesis of self-assembled nonlinear optical multichromophore dendrimers with different acceptor, New. J. Chem. (2023) (Multiwfn was not properly cited!)

12611 Yanyang Chen, Parisa Ghods Ghasemabadi, Graham J. Bodwell, et al., Glycine in a Basket: Protonated 1,1,n,n-tetramethyl[n](2,11)teropyrenophane (n=7, 8, 9) Complexes With Glycine in the Gas-Phase, Phys. Chem. Chem. Phys. (2023)

12612 Abida Anwar, Riaz Hussain, Muhammad Usman Khan, et al., Surface Functionalization of Sulflower with Superhalogens Doping to Achieve Robustly Large Nonlinear Optical Response: Interactive Design Computation of New NLO Materials for Modern Electro-Optic Applications, Polycycl. Aromat. Comp. (2023)

12613 Tehseen Zehra, Ananda Repycha Safira, Muhammad Ali Khan, et al., Exploring the effects of cochineal and indigotin extracts on the properties of plasma electrolytic oxidation coating, Prog. Org. Coating, 183, 107699 (2023)

12614 Liang Xu, Feng Zhang, Yu Xia, et al., Study on the flocculation mechanism of a bioflocculant from Acinetobacter sp. TH40 combined with graphene oxide for the removal of metal ions from water, Environ. Sci. Pollut. Res. (2023) (Multiwfn was not properly cited!)

12615 Yu-Xin Wang, Jian Zhang, Hai-Feng Su, et al., Photochemical Synthesis of Atomically Precise Ag Nanoclusters, ACS Nano (2023) (Multiwfn was not properly cited!)

12616 Subrata Kumar Padhan, Sunita Muduli, Narayan Murmu, et al., A coumarin-salicylidene based fluorescent chemodosimeter for sub-ppb level detection of aluminium ion via metal ion induced hydrolytic cleavage of aldimine bond, J. Mol. Liq. (2023)

12617 Weiwei Cheng, Miaomiao Wang, Can Li, et al., Study of the weak interaction mechanism of ovalbumin and caffeic acid using fluorescence spectroscopy and molecular dynamics simulation, Spectrochim. Acta A (2023)

12618 Felipe Edilino de Lima, Rafael Giordano Viegas, Osmair Vital de Oliveira, In silico study of the encapsulation of α-tocopherol and α-tocotrienol vitamins E into cucurbit[7]uril, Chem. Phys. Lett. (2023)

12619 Wen-Qiang Gong, Yu-Xuan Fu, Yan Zhou, et al., Efficient cavity-enhanced adsorption and recovery of low-concentration ammonia on pillar[5]arenes, Sep. Purif. Technol. (2023)

12620 Dong Tang, Yongli Zhao, Guangji Xu, et al., Research on the adsorption capacity between asphaltene and resin in asphalt with different aging degree: Experimental study and quantum-mechanical calculation, J. Clean Prod. (2023)

12621 Guona Li, Lvcheng Liu, Xiaoying Liu, et al., Rapid Colorimetric Detection of Heavy Metal Hg2+ in Cosmetics Based on Amrinone-Modified AuNPs Sensor, ChemNanoMat (2023)

12622 Yaping Tao, Mingzhu Su, Renyong Xu, et al., Influence of External Electric Field on Structure, Spectra and Various Properties of 3-Chlorothieno[2,3-b]pyridine-2-carbonitrile using Density Functional Theory, J. Phys. Org. Chem. (2023)

12623 Xuan Luo, Chunli Feng, Kejian Huang, et al., Study on the degradation and pyrolysis of 2-fluoromethcathinone, J. Pharm. Biomed. Anal., 234, 115525 (2023)

12624 Bapan Saha, Pradip Kr. Bhattacharyya, B-Hb‧‧‧π interaction in heteroaromatics and anionic arenes: A DFT study, New J. Chem. (2023) (Multiwfn was not properly cited!)

12625 Kai Wang, Side Yang, Xin Yu, et al., Microplastics degradation stimulated by in-situ bioelectric field in agricultural soils, Environ. Int. (2023)

12626 Jaewon Lee, Soyeon Eom, Seungwoon Sohn, et al., Degradation of bisphenol A, bisphenol S, and bisphenol AF in the UV-LED/chlorine reaction: Effect of pH on the kinetics, transformation products, and degradation pathway, Chem. Eng. J. (2023)

12627 Xiangxu Meng, Lin Hong, Yihua Jiang, et al., Thiophene-modified donor-π-acceptor compound with an enhanced two-photon absorption response: An ultrafast dynamics study, J. Lumin. (2023) (Multiwfn was not properly cited!)

12628 Elham Rajaee, Mohammad Izadyar, Mohammad Reza Housaindokht, Theoretical design of molecularly imprinted polypyrrole biosensor for detection of renal failure biomarkers, Mol. Syst. Des. Eng. (2023)

12629 N. Arrousse, Marwa F. Harras, S. El Kadiri, et al., New anthraquinone drugs and their anticancer activities: Cytotoxicity, DFT, Docking and ADMET properties, Results Chem. (2023) (Multiwfn was not properly cited!)

12630 Diego Inostroza, Luis Leyva-Parra, Osvaldo Yañez, et al., Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach, Preprints (2023)

12631 Roujia Du, Qianxin Zhang, Bin Wang, et al., Quantitative structure-activity relationship models for the reaction rate coefficients between dissolved organic matter and PPCPs, J. Hazard. Mater. (2023)

12632 Qian-Kui Zhang, Xue-Qiang Zhang, Jing Wan, et al., Homogeneous and mechanically stable solid–electrolyte interphase enabled by trioxane-modulated electrolytes for lithium metal batteries, Nature Energy (2023)

12633 Bravanjalin Subi E, D. Arul Dhas, S. Balachandran, I. Hubert Joe, Synthesis, Reactivity Properties, Experimental and Computational Analysis of Sulfathiazole-4-Nitrobenzoic Acid: An Antimicrobial Agent, Polycycl. Aromat. Comp. (2023)

12634 Hanmeng Yuan, Lu Xing, Jia Wei, et al., Wood microchannels with multi-carboxyl groups for selective adsorption of Fe3+ from ionic liquids aqueous solution: Experimental and DFT study, J. Environ. Chem. Eng. (2023)

12635 Xiaokun Zhang, Xiuqing Song, Jiwen Shi, et al., Chemoselective [2 + 2]/[3 + 2] Photocycloaddition of 1,4-Dihydropyridines: Experimental and Theoretical Investigation, J. Org. Chem. (2023)

12636 Tanmoy Saha, Subrahmanyam Sappati, Saurabh Das, et al., An insight into the mixed quantum mechanical-molecular dynamic simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations, Int. J. Biol. Macromol. (2023)

12637 Yuqing Xu, Wenkai Zhao, Dongqing Zou, et al., Effects of Inorganic Substitutions and Different Metal Electrode Materials on Electronic Transport Properties of Organic Molecular Devices, Langmuir (2023)

12638 Luhong Wang, Yingying Zhou, Yong Dong Liu, Rugang Zhong, et al., Computational Investigations of Reaction Mechanisms and Transformation Products of Olefins with Hypochlorous Acid, J. Phys. Chem. A (2023)

12639 Baoping Zhu, Yang Xu, Hanwen Ge, et al., Theoretical study of lactic acid-based deep eutectic solvents dissociation of hemicellulose with different hydrogen bonding acceptors, Int. J. Biol. Macromol., 244, 125342 (2023)

12640 Guochun Lv, Jiaoxue Yang, Xiaomin Sun, et al., Understanding the atmospheric transformation mechanism of an emerging fluorinated alcohol (FESOH), Atmosph. Environ., 309, 119903 (2023)

12641 Chaoyang Chen, Jing Yu, Xu Ye, Andy H. Shen, Deciphering the Color Origin of Pink Conch Pearl Using Nondestructive Spectroscopies and DFT Calculations, Minerals, 13, 811 (2023)

12642 Zhang Yan, Liu Tong-shuai, Wang Xiao-zhuang, et al., Using quantum chemistry theory to elucidate the mechanism for treating sulfonamide antibiotic wastewater by progressive freezing, J. Water. Proc. Eng., 53, 103891 (2023) (Multiwfn was not properly cited!)

12643 Sofian Gatfaoui, Noureddine Issaoui, Aleksandr S. Kazachenko, et al., Synthesis, characterization and identification of inhibitory activity on the main protease of COVID-19 by molecular docking strategy of (4-oxo-piperidinium ethylene acetal) trioxonitrate, J. King Saud Univ. Sci. (2023)

12644 Rodrigo Báez-Grez, Ricardo Pino-Rios, On the Importance of Noncovalent Interactions in the Stabilization of Nonconventional Compounds Using Bulky Groups, ACS Omega (2023)

12645 Chuanqi Geng, Xiaojia Wu, Hui Yu, et al., Experimental and mechanistic study of bio-based solvent Cyrene for de-aromatization of model diesel, Fuel, 351, 128986 (2023)

12646 Mohsen Doust Mohammadia, Nikolaos Patsalidisb, Somnath Bhowmick, et al., Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations, RSC Adv., 13, 18014 (2023)

12647 W.L. Xu, X. Wang, G.A. Zhang, et al., Efficient inhibition of mild steel corrosion in acidic medium by novel pyrimidine derivatives: Inhibitive effect evaluation and interface adsorption mechanism, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

12648 Musa Runde, Mohammed H. Shagal, Anna Imojara, et al., Quantum chemical studies, spectroscopic NMR and FT-IR analysis, and molecular docking investigation of 3,3′-di-O-methyl ellagic acid (DMA) as a potent Mycobacterium tuberculosis agent, Results Chem. (2023) (Multiwfn was not properly cited!)

12649 P.U. Neenu Krishna, K. Muraleedharan, alpha-Terthiophene and its functionalized derivatives from roots of Echinops grijisii to produce potential organic semiconductor materials: A theoretical study, Mater. Today Commun. (2023)


12651 Muhammad Hamza Maqsood, Rasheed Ahmad Khera, Rana Farhat Mehmood, et al., End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance, J. Mol. Graph. Model., 124, 108550 (2023)

12652 Junliang He, Ji Zhou, Jizhen Tian, et al., Material genome approach-based design of multi-functional self-curing epoxy resin with intrinsic flame retardancy and ultra-high modulus, Chem. Eng. J. (2023)

12653 Xin Li, Yaxin Jin, Yongbing Zhuang, et al., Solving the crystal structure of heterocyclic Poly(arylene benzimidazole) via model compound single crystal and theoretical calculations, Polymer, 281, 126079 (2023)

12654 Ali Raza Ayub, Muhammad Zeshan, Salba Arshad, et al., Density functional theory (DFT) study of non-linear optical properties of super salt doped boron nitride cage, Diamond Relat. Mater. (2023) (Multiwfn was not properly cited!)

12655 Fan Xu, Li Zhang, Mostafa Heidari Majd, et al., Increase delivery, cytotoxicity, stability and induction of apoptosis in cisplatin by establishing a new complex with methotrexate, J. Drug Delivery Sci. Technol. (2023)

12656 Marc Bourrez, Frederic Gloaguen, Electrochemical reduction and protonation of a biomimetic diiron azadithiolate hexacarbonyl complex: Mechanistic insights, 153, 108488 (2023)

12657 Xuelai Zhao, Shan Feng, Song Li, et al., The role of primary amines in modified chitosan to enhance the aldol condensation of biomass-derived carbonyl compounds, Fuel, 351, 128820 (2023)

12658 Yuan Zhang, Lan-Yu Li, Cheng Hou, Mechanistic investigation of the transfer hydrogenation of alkyne catalyzed by an MLC catalyst with multiple ancillary ligand sites, Org. Chem. Front. (2023)

12659 Linshan Liu, Yang Liu, Zhuxia Zhang, Taishan Wang, Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y3N@C80 and Figure-of-Eight Nanoring, ACS Omega (2023)

12660 Yazdan Maghsoud, Chao Dong, G. Andrés Cisneros, Investigation of the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol: A Computational Study, J. Chem. Inf. Model. (2023)

12661 Maham Majeed, Muhammad Waqas, Rana Farhat Mehmood, et al., Modified optoelectronic parameters by end-group engineering of A-D-A type non-fullerene-based small symmetric acceptors constituting IBDT core for high-performance photovoltaics, J. Phys. Chem. Solids, 181, 111495 (2023) (Multiwfn was not properly cited!)

12662 Xieping He, Yining Lu, Tao Cai, et al., Selective degradation of antibiotic in a novel Cu7S4/peroxydisulfate system via heterogeneous Cu(III) formation: Performance, mechanism and toxicity evaluation, J. Hazard. Mater., 457, 131842 (2023) (Multiwfn was not properly cited!)

12663 Mohsen D. Mohammadi, Hewa Y. Abdullah, Hitler Louis, Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI, Chem. Phys. Impact, 6, 100234 (2023)

12664 Qihui Wang, Huahao Zheng, Chongkang Zhao, et al., Experimental and theoretical insights into Oxalis corniculata L. extract as a sustainable and eco–friendly corrosion inhibitor for carbon steel in acidic environments, Mater. Chem. Phys. (2023)

12665 Grzegorz Wołczański, Wojciech Gil, Jakub Cichos, et al., Alkyl Thiocyanurates as Thioester Mimetics. Transthioesterification and Ligation Reactions with High Potential in Dynamic Covalent Chemistry, J. Org. Chem. (2023)

12666 Tongyun Zhang, Chengping Zhang, Xiaoxun Ma, Hengdao Quan, Comprehensive study on selective dehydrochlorination of 2-chloro-3,3,3-trifluoropropene over carbon-based catalysts and catalyst deactivation, Mol. Catal., 547, 113314 (2023)

12667 Haonan Xiang, Jieping Wang, Zihao Guo, et al., Functional polythioamides derived from thiocarbonyl fluoride, ChemRxiv (2023)

12668 Zhen Tang, Boxiao Shao, Wei Wu, Peifeng Su, Energy decomposition analysis method for intermolecular interactions with excited states, Phys. Chem. Chem. Phys. (2023)

12669 Yang Zhang, Ying Huang, Yi-Fan Ding, et al., Synthesis, crystal structure, properties, and theoretical studies of novel tetra-nuclear copper(II) salamo-like complex containing four- and five-coordinated geometries, J. Mol. Struct., 1291, 136051 (2023) (Multiwfn was not properly cited!)

12670 Jianhui Han, Haichao Cui, Baosheng Du, et al., Liquid-solid phase regulating excited-state intramolecular proton transfer process of HBT-d-NO2: A QM/MM study, Spectrochim. Acta A, 298, 122804 (2023)

12671 Su-Su Meng, Yue-Ming Yu, Fan-Zhi Bu, et al., Cocrystallization-Driven Double-Optimized Stratagem toward Directional Self-Assembly for the First Ternary Salt Cocrystal of Cardiotonic Drug Milrinone with Different Phenolic Acids Exhibits Optimal In Vitro/Vivo Biopharmaceutical Peculiarities, Mol. Pharmaceutics (2023)

12672 Mallikarjuna R. Guda, Maria I. Valieva, Dmitry S. Kopchuk, et al., One-pot Synthesis and Photophysical Studies of Α-cycloamino-substituted 5-aryl-2,2'-bipyridines, J. Fluores. (2023)

12673 Yanhui Zhang, Tingze Ren, Ruiyu Fu, et al., An effervescence-assisted switchable deep eutectic solvent based liquid-phase microextraction of triazole fungicides in drinking water and beverage, J. Chromat. A, 1705, 464149 (2023)

12674 Jun Zhang, Peng Gao, Haotian Li, et al., Synthesis of thiourea-based ionic liquids for extracting Cu ions and their toxicity analysis, J. Mol. Liq. (2023)

12675 Ying Wei, Chunxiao Zhong, Yue Sun, et al., C-H-activated Csp2-Csp3 diastereoselective gridization enables ultraviolet-emitting stereo-molecular nanohydrocarbons with mulitple H•••H interactions, ResearchSquare (2023)

12676 Jun He, Jie Zhang, Yunhe Li, et al., Insights into Synergistic Effects of Counterion and Ligand on Diastereoselectivity Switch in Gold-Catalyzed Post-Ugi Ipso-Cyclization, ACS Omega (2023)

12677 Weiwei Bi, Xin Zhang, Lei Wang, et al., UV254 induced sulfamethazine and carbamazepine elimination in the presence of nitrate: Roles of reactive species and generation risk of highly toxic DBPs, Sci. Total Environ. (2023) (Multiwfn was not properly cited!)

12678 Qixin Zhou, Yan Guo, Yongfa Zhu, Photocatalytic sacrificial H2 evolution dominated by micropore-confined exciton transfer in hydrogen-bonded organic frameworks, Nature Catal. (2023)

12679 Shen Li, Chao Bian, Zhong-Xin Liu, et al., Identifying the essential roles of light and sonication in dual-stimuli regulated bulk atom transfer radical polymerization by multiscale simulation, AIChE J. (2023)

12680 Reza Ghiasi, Rose Tale, Vahid Daneshdoost, Asal Yousefi Siavoshani, Nature of the Interactions between B12N12 and Inorganic Aromatic Molecules (B3N3H6, B3P3H6, B3O3H3, B3S3H3), Russ. J. Inorg. Chem. (2023)

12681 Shuang Li, Xinke Zhang, Jiaye Su, Ionic Current Rectification Induced by Charge Polarity in Janus Graphene Channels, J. Phys. Chem. C (2023) (Multiwfn was not properly cited!)

12682 Hongshuai Zhu, Bingfeng Wang, Yingju Liu, Coordinating Etching Inspired Synthesis of Fe(OH)3 Nanocages as Mimetic Peroxidase for Fluorescent and Colorimetric Self-Tuning Detection of Ochratoxin A, Biosensors, 13, 665 (2023) (Multiwfn was not properly cited!)

12683 Xudong Wang, Zichang Zhao, Wei Huang, et al., Highly Thermally Stable Energetic Compounds Based on 6-Amino-5-nitropyrimidine, Cryst. Growth Des. (2023)

12684 Fang Chen, Dingshuo Zhang, Qiaopeng Cui, et al., Surface Passivation with Selected Phosphine Oxide Molecules for Efficient Pure-Blue Mixed-Halide Perovskite Quantum Dot Light-Emitting Diodes, Adv. Mater. Interf. (2023)

12685 Cinthia Ramírez-Martínez, Luis A. Zárate-Hernández, Rosa L. Camacho-Mendoza, et al., The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives, Comput. Theor. Chem. (2023)

12686 Lei Liu, Jundi Gu, Yuanming Zhai, et al., Supramolecular additive-induced conformational transition of polymer chains via π-π interaction, Polymer (2023)

12687 Tista Basak, Tushima Basak, Edge Modification and Site-Selective Functionalization of Graphene Quantum Dots: A Versatile Technique for Designing Tunable Optoelectronic and Sensing Devices, J. Phys. Chem. A (2023)

12688 Yan-Mei Chen, Cong-Zhi Wang, Lei Zhang, et al., Separation of Neptunium and Plutonium with Neutral Phosphorus Ligands: A Theoretical Perspective, J. Mol. Liq. (2023)

12689 Zouhaier Aloui, Manel Essid, Giuseppe Bruno, et al., A new Cu-halide organic-inorganic hybrid compound's synthesis, single-crystal X-ray diffraction, vibrational investigations, optical characteristics, and DFT calculation: (C12H20N2)CuCl4, 36, 106484 (2023)

12690 Luciana Giordano, Volodymyr V. Shvadchak, Nicolás Arrupe, et al., Tuning of environment-sensitive 3-hydroxychromone fluorophores based on strong donor substituents in positions 2 or 7, Dyes Pigments (2023)

12691 Abhiruchi Sharma, Anson Thomas, Puneet Gupta, Two Layers of Computational Screening on Silaborane-based Clusters Filter Ca(SiB11H11CH3)2 as the Promising Electrolyte for Calcium-ion Batteries, Batteries Supercaps (2023)

12692 Zhipeng Qiu, Zipeng Liu, Ling Chen, Bo Zheng, et al., Introduction of chlorogenic acid into thermal processed starch- oleic acid system controls the ordered structure and inhibits oleic acid oxidation through molecular interactions, Food Res. Int. (2023)

12693 Haibo Sun, Pufeng Qin, Jiayin Guo, et al., Enhanced electron channel via the interfacial heterotropic electric field in dual S-scheme g-C3N4/WO3/ZnS photocatalyst for year-round antibiotic degradation under sunlight, Chem. Eng. J. (2023)

12694 J. Rivera-Segura, V. Barba, I. F. Hernandez-Ahuactzi, H. Tlahuext, Boron–π inter­actions in two 3-(di­hydroxy­bor­yl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent inter­actions (NCI) index theoretical approach, Acta Cryst., C79 (2023)

12695 Meng Dai, Huijun Yu, Wenhan Chen, et al., Boosting photocatalytic activity of CdLa2S4/ZnIn2S4 S-scheme heterojunctions with spatial separation of photoexcited carries, Chem. Eng. J. (2023)

12696 Qing-Wei Meng, Shaochun Wu, Mingjie Liu, et al., Guanidinium-based covalent organic framework membrane for single-acid recovery, Sci. Adv. (2023)

12697 Rong Zhang, Ning Duan, Linhua Jiang, et al., Electronic Excitation Characteristics and Spectral Behavior of Phosphate Anions, Langmuir (2023)

12698 Xiao-Dong Liu, Qi-Liang Lu, Qi-Quan Luo, Structure, electronic and nonlinear optical properties of superalkaline M3O (M=Li, Na) doped cyclo[18]carbon, Chin. Phys. B (2023)

12699 Annu1, B. S. Yadav, Jayant Teotia, NBO, FUKUI FUNCTIONS, RDG, ELF, LOL, AND MESP ANALYSIS OF 2-4-DIAMINO-6-DIALLYLAMINO-1,3,5- TRIAZINE USING DFT, Eur. Chem. Bull. (2023)

12700 Sudip Bhunia, Pubali Das, Snehasis Banerjee, et al., Fabrication of Schottky barrier diodes utilizing carboxylate bridged trinuclear mixed valence cobalt(III/II/III) complexes of tetradentate N2O2 donor reduced Schiff base ligands, New J. Chem. (2023)

12701 Iman Salahshoori, Narjes Montazeri, Amirhosein Yazdanbakhsh, et al., Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO3-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study, ACS Appl. Mater. Interfaces (2023)

12702 Ying Ying Wang, Yu Quan Yuan, Yuan Yuan Li, et al., Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12), Eur. Phys. J. D, 77, 114 (2023)

12703 Linyu Chen, Fangfang Fan, Meiyuan Yang, et al., Atomistic insight into the binding mode and self-regulation mechanism of IsPETase towards PET substrates with different polymerization degree, Phys. Chem. Chem. Phys. (2023)

12704 Peng-Bo Liu, Jing-Jing Guo, Hui-Yan Zhao, et al., A Novel Isomer of Volleyballene Sc20C60, Arxiv (2023)

12705 Leandro Ayarde-Henríquez, Cristian Guerra, Mario Duque-Noreña, Eduardo Chamorro, A Critical Look at Bonding Evolution Theory: Re-examining the NH3 Umbrella Inversion and the H3C-CH3 and H3B-NH3 Dissociations, ChemRxiv (2023)

12706 Qiang Wu, Fenfen Ma, Wei Zhang, et al., Bifunctional Li2Se Mediator to Accelerate Sulfur Conversion and Lithium Deposition Kinetics in Lithium–Sulfurized Polyacrylonitrile Batteries, ACS Appl. Energy Mater. (2023)

12707 Xiaolu Qin, Xu Zhao, Guobin Zhang, et al., Highly Reversible Intercalation of Calcium Ions in Layered Vanadium Compounds Enabled by Acetonitrile–Water Hybrid Electrolyte, ACS Nano (2023)

12708 Xiuting Songa, Haoqi Sua, Xiaojuan Chen, et al., High-performance and chemically self-charging flexible aqueous zinc-ion batteries based on organic cathodes with Zn2+ and H+ storage, ChemRxiv (2023)

12709 Palani Vetri, Francisxavier Paularokiadoss, Christian A. Celaya, et al., A DFT Study on Structural and Bonding Analysis of Transition-Metal Carbonyls [M(CO)4] with terminal Silicon Chalcogenides Complexes [M(CO)3SiX] (M=Ni, Pd, and Pt; X= O, S, Se, and Te), Comput. Theor. Chem. (2023)

12710 Mrinal Kanti Dash, Amul Jain, Leena Dhruw, et al., Pyridine-M2+ [M = Mg, Ca]: A promising organometallic system for potential hydrogen storage: In silico study, J. Ind. Chem. Soc. (2023)

12711 Sheryl Cherian Parakkal, S. Muthu, Riya Datta, Shine Kadaikunnan, Ghulam
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12712 Di Kang, Liang Zhao, Zhong-Min Su, Hong-Liang Xu, et al., Alkali Metals Doping into Open-cage Fullerenes: Novel Alkalides (M+@C50N5H5)Mʹ− with Large Nonlinear Optical Responses, J. Mol. Liq. (2023)

12713 Heyang Sun, Liwen Zhang, Deming Dong, et al., Freezing degradation of the anticonvulsant oxcarbazepine by bromate in water ice under sunlight irradiation, Sci. Total Environ., 894, 165014 (2023)

12714 Inyang Oyo-Ita, Hitler Louis, Victory C. Nsofor, et al., Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach, Mater. Sci. Eng. B, 296, 116668 (2023)

12715 Shuying Li, Longfei Guo, Yuguo Xia, et al., D-PAN@PDA@Ag Core-shell Nanofibrous Membrane-based Evaporator for Sustained and Efficient Solar-driven Interfacial Desalination, Sep. Purif. Technol. (2023)

12716 Samiul Islam, Pratik Dey, Saikat Kumar Seth, A combined experimental and theoretical studies of two new Co(II)–PDA complexes: unusual 2D and 3D supramolecular networks [PDA = 2,6-pyridinedicarboxylic acid], Polyhedron (2023)

12717 Kexin Yin, Yanan Shang, Dongdong Chen, et al., Redox potentials of pollutants determining the dominate oxidation pathways in manganese single-atom catalyst (Mn-SAC)/peroxymonosulfate system: selective catalytic mechanisms for versatile pollutants, Appl. Catal. B (2023)

12718 Abduhalik Kadir, Mei Xiang, Bumaliya Abulimiti, Huan An, Physical Properties of B12C4N8 Under the External Electric Field, J. Clust. Sci. (2023)

12719 Craig A. Bayse, Halogen Bonding Interactions of Haloaromatic Endocrine Disruptors and the Potential for Inhibition of Iodothyronine Deiodinases, ChemistrySelect (2023)

12720 Guo-dong Wang, Su-ming Jing, Guo-qing Liu, Theoretical study on structure and properties of borate ester energetic compounds, J. Phys., 2478, 032065 (2023)

12721 Xiaoyang Zhao, Xingzhe Zhu, Xin Xiao, et al., Molecular structures of 1-hydroxyethane-1,1-diphosphonic acid for removing calcium sulfate scale under different pH conditions, RSC Adv., 13, 19058 (2023)

12722 Xingwen Tong, Zhennan Zhao, Lei Hua, et al., Modulating Backbone Conjugation of Polymeric Thermally Activated Delayed Fluorescence Emitters for High-Efficiency Blue OLEDs, Adv. Funct. Mater. (2023)

12723 Jiawei Lin, Zhenxiao Guo, Songgu Wu, Junbo Gong, Mechanical Flexibility in Halogen-Substituted Niacin and Isonicotinamide, Cryst. Growth Des. (2023) (Multiwfn was not properly cited!)

12724 Enhancing CO2 photoreduction via the perfluorination of Co(II) phthalocyanine catalysts in a noble-metal-free system, Chin. J. Catal., 49, 160 (2023) (Multiwfn was not properly cited!)

12725 Hongbin Huo, Xuedong Xiao, Lu Chang, et al., Cation-π and electrostatic interactions co-driven assembly of two-dimensional heteropore supramolecular polymers with rapid iodine capture capability, Sci. China Chem. (2023) (Multiwfn was not properly cited!)

12726 Longjie Wang, Yuchen Zhang, Xiangdi Huang, et al., ACQ to AIE transformation of quinoline derivatives: modulating substituent electronic effects to alter excited-state reorganization energy distribution, J. Mater. Chem. C (2023)

12727 Jisha Mary Thomas, Renjith Thomas, Study of Non-Covalent Interactions Present in the Tapinarof–Ethanol System with Special Emphasis on Hydrogen-Bonding Interactions, J. Phys. Chem. B (2023)

12728 Cunshi Wang, Gongkui Xiao, Xiaobin Zhou, et al., The Formation of High CO2 Loading Solid Phase from 1,4-Butanediamine/Ethylene Glycol Biphasic Solvent: Phase-Changing Behavior and Mechanism, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

12729 Yubing Wang, Xiaoxi Wu, Jiarui Zhang, et al., Sulfuric Acid-doped Conjugated Microporous Poly(aniline)s Enabled Unconventional Hg (II) Adsorption from Aqueous Solution, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

12730 Xudong Wang, Zhiwei Zeng, Wei Huang, et al., Regioselective introduction of 1,2,4-triazole into 1,2,3-triazole on N2-position with low sensitivity, J. Phys., 2478, 032028 (2023)

12731 Alexander G. Martynov, Anna A. Sinelshchikova, Pavel V. Dorovatovskii, et al., Solvation-Induced Conformational Switching of Trisphthalocyanates for Control of Their Magnetic Properties, Inorg. Chem. (2023)

12732 Eban L. Kechi, Bassey E. Inah, Obinna C. Godfrey, et al., X-ray crystallography, Molecular structure investigation, Quantum chemical studies, and molecular dynamic of rheosmin as inhibitors of hemorrhagic Lassa Virus, J. Mol. Struct. (2023)

12733 Noushin Keshtkar, Oliver Loveday, Víctor Polo, Jorge Echeverría, Stabilizing σ-hole Dimethyl Interactions, Cryst. Growth Des. (2023)

12734 Daxue Li, Weihui Wu, Hongpeng Zhang, et al., The interaction between imidazole-based ionic liquids and the mustard gas simulant CEES and its influence on its solubility, J. Mol. Liq., 385, 122407 (2023)

12735 Nilgun Sen, Jean-Francois Pons, Gulbin Kurtay, et al., New Explosive Materials through Covalent and Non-Covalent Synthesis: Investigation of Explosive Properties of Trinitrotoluene: Acridine and Picric Acid: Acridine, J. Mol. Struct. (2023)

12736 R. Ganapathi Raman, P. Preeda, Hyperconjugation and Hydrogen Bonding Interactions Effect with the Nonlinear Optical Features of 4-Chlorophenoxy Acetonitrile: An Experimental and DFT Methodology, Polycycl. Aromat. Comp. (2023)

12737 FAHRİ ALKAN, Theoretical investigation of steric effects on the S1 potential energy surface of o-carborane-anthracene derivatives, Turkish J. Chem., 47, 646 (2023)

12738 Tian Lu, Qinxue Chen, A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory, ChemRxiv (2023)

12739 Qiyang Lin, Shuai Wang, Xin Ma, et al., O-Isobutyl-N-hydroxyethyl Thionocarbamate: Molecular Behavior and Flotation Mechanism to Chalcopyrite, Ind. Eng. Chem. Res. (2023)

12740 Xinyan Li, Wei Cao, Evaluating the effects of oxidation and the deagglomerating potential of selected additives on asphaltene aggregation via computational modeling, Constr. Build. Mater., 394, 132291 (2023)

12741 Weiwei Han, Jiabao Fan, Taotao Qiang, et al., A novel salt and condensate–resistant foam co-stabilized by mixtures of surfactants and citric acid for gas well deliquification, J. Mol. Liq., 385, 122426 (2023)

12742 Arya B, Sachidanandan P, Jayasudha S, et al., Exploring the Structural and Electronic Characteristics of Phenethylamine Derivatives: A Density Functional Theory approach, ResearchSquare (2023)

12743 Xianwu Jing, Lang Zhou, Shengtao Li, et al., Molecular dynamics simulation of the distribution of potassium perfluorooctanesulfonate in water, ResearchSquare (2023)

12744 Xinqi Yang, Shiyin Wang, Ke Sun, et al., A Heavy-atom-free Molecular Motif Based on Centrosymmetric Bird-like Structured Tetraphenylenes with Room-Temperature Phosphorescence (RTP) Afterglow over 8s, Angew. Chem. Int. Ed. (2023)

12745 Zekun Sun, Zhonghua Wang, Xue Yang, et al., Synergistic mechanism of formaldehyde adsorption by intrinsic defects and carboxyl groups on the surface of carbon materials, Chemosphere, 337, 139351 (2023)

12746 Michael A. Akpe, Hitler Louis, Terkumbur E. Gber, et al., Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide, Comput. Theor. Chem., 1226, 114218 (2023)

12747 N. Mujafarkani, Mmefone A. Ojong, A. Jafar Ahamed, et al., Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine – Guanidine – Formaldehyde (PGF) ligand, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

12748 Kunkai Wang, Kaidi Yang, Heng Li, et al., Performance enhancement strategy for tetrazoles based on nitrogen–boron bonds, Dalton Trans. (2023)

12749 Haiting Wang, Xuzhao Zhang, Thermodynamic analysis and molecular dynamic simulation of solid–liquid equilibrium behavior of antipsychotic drug aripiprazole (Form III) in three binary solvent mixtures, J. Mol. Liq., 385, 122434 (2023)

12750 M. A. Brusina, S. S. Lysova, A. A. Oskorbin, S. M. Ramsh, Structure and Acid-Base Properties of 1-Propylimidazole-4,5-dicarboxylic Acid, Russ. J. Gen. Chem., 93, 1069 (2023)

12751 Peng Huang, Jie-Rong Yu, Ming-Zhu Li, et al., Engineering Rhombus Carbon Quantum Dots for High-Performance Deep-Blue LEDs with External Quantum Efficiency Exceeding 4.5%, ACS Sustainable Chem. Eng. (2023) (Multiwfn was not properly cited!)

12752 Youness El Bakri, Subramani Karthikeyan, Chin-Hung Lai, et al., New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies, J. Biomol. Struct. Dyn. (2023)

12753 Yanyu Song, Weiyu He, Xianbo Sun, et al., C-doped Bi3O4X nanosheets with self-induced internal electric fields for pyrene degradation: Effects of carbon and halogen element type on photocatalytic activity, Sep. Purif. Technol., 323, 124426 (2023) (Multiwfn was not properly cited!)

12754 S. Rekha, S. Tamilselvan, V. Vetrivelan, et al., Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar- acceptor and pharmaceutical studies on 3-Methoxy phenyl acetonitrile- anti depressant agent, J. Mol. Liq. (2023)

12755 H.M. Badran, Kh.M. Eid, H.O. Al-Nadary, H.Y. Ammar, DFT and TD-DFT calculations for electronic, magnetic, and optical characteristics of the 3d transition metal complexes for hexaazabipyH2, 1226, 114215 (2023)

12756 Yanwei Gu, Herdya S. Torchon, Yikun Zhu, et al., Twisted Diindeno-Fused Dibenzo[a,h]anthracene Derivatives and their Dianions, Angew. Chem. (2023)

12757 V. Gifty, V. Bena Jothy, Experimental and Theoretical Vibrational Spectral Investigations, Structural conformations, DFT Estimations and Docking Studies of Antibacterial drug Nitrilotriaceticacid, J. Mol. Liq. (2023) (Multiwfn was not properly cited!)

12758 Zhouyan Li, Jinxing Ma, Ruobin Dai, et al., Under-reporting potential of inoxidizable nitrogenous organic compounds in assessing organic pollution of waters: Underlying mechanisms, Fund. Res. (2023)

12759 Motahareh Noormohammadbeigi, Saeedeh Kamalinahad, Hamid Reza Shamlouei, et al., In Silico Investigation of Al, Si and Ge Dopants Effect on Structural and Electrical Properties of Pristine B12N12 Nanocage Toward Acrolein Adsorption, J. Inorg. Organomet. Polym. Mater. (2023) (Multiwfn was not properly cited!)

12760 Wenyan Jia, Maoshuai Li, Mingchan Chen, et al., Mechanistic insight into epoxide methoxycarbonylation catalyzed by Co complexes, 547, 113303 (2023)

12761 Uriel J. Rangel-Peña, Luis A. Zárate-Hernández, Rosa L. Camacho-Mendoza, et al., Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates, J. Mol. Model., 29, 217 (2023) (Multiwfn was not properly cited!)

12762 Sheeja Mol G. P., Arul Dhas, I. Hubert Joe, Anuroopa G. Nadh, An Investigation on the Molecular Structure, Anti-Inflammatory Ability of (E) -3-(3-Chlorophenyl)- N-(4-Hydroxy-3-Methoxy Benzyl) Acryl Amide: DFT Calculations and Docking Simulations, Polycycl. Aromat. Comp. (2023)

12763 Gabriel A. Valdivia-Berroeta, Nina C. Gonnella, N-oxidation Regioselectivity and Risk Prediction Using DFT-ALIE Calculations, Pharm. Res. (2023) (Multiwfn was not properly cited!)

12764 LiLi Hou, Ran Liu, YiHang Fan, ZhaoPeng Hao, Modification Mechanism and Method in Doping Co Atom Intog-C3N4 Based on the First Principle Calculation, JOM (2023)

12765 Yao-Dong Song, Qian-Ting Wang, Jia Pan, Substituent effect on photophysical properties and proton transfer process of HBQ derivatives, J. Chin. Chem. Soc. (2023)

12766 Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of -2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose-Anti-Hematologic cancer agent., Chem. Phys. Impact (2023)

12767 Hao-Liang Chen, Bin Zhou, Ming Qi, et al., Selective separation of Pu(IV) and U(VI) with bisdiglycolamde ligands: solvent extraction and DFT calculations, J. Radioanal. Nucl. Chem. (2023) (Multiwfn was not properly cited!)

12768 Ying Huang, Yi-Fan Ding, Ying-Ru Zheng, et al., An asymmetric salamo-type fluorescent chemosensor for efficient recognition of Cu2+ and B4O72ˉ ions, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

12769 Pawanjeet Kaur, Indresh Verma, Ghazala Khanum, et al., Exploration of Experimental, Theoretical, Molecular Docking, and Electronic Excitation Studies of Carboxylate-Appended (2-Pyridyl)Alkylamine Ligand, Polycycl. Aromat. Comp. (2023) (Multiwfn was not properly cited!)

12770 Zhonglin Dong, Tao Jiang, Bin Xu, et al., Gold recovery from pregnant thiosulfate solution by ion exchange resin: Synergistic desorption behaviors and mechanisms, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

12771 Xian He, Menghao Chen, Jiangbo Lv, et al., A theoretical investigation on the chemical environment of pyrazine-2,3-dicarbonitrile and phthalonitrile: Density functional theory (DFT) calculation and experimental verification, J. Mol. Struct., 1292, 136117 (2023)

12772 Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher, Dynamics-induced charge transfer in semiconducting conjugated polymers, ChemRxiv (2023)

12773 Michael A. Akpe, Gideon A. Okon, Hitler Louis, et al., Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant, Sci. Rep., 13, 10470 (2023)

12774 Waqas Akram, Waqar Ali Zahid, Lamia Abu El Maati, et al., Engineering push–pull structural versatility in highly functional carbazole-based hole transporting materials design for efficient perovskites solar devices, J. Photochem. Photobiol. A, 444, 114991 (2023)

12775 Chaoyang Zhang, Jing Huang, Rupeng Bu, Application of Molecular Simulation Methods in Treating Intrinsic Structures of Energetic Materials, Chapter 3 in Intrinsic Structures and Properties of Energetic Materials (2023)

12776 Akin Oztaslar, Hakan Arslan, N–((2–Acetylphenyl)carbamothioyl)benzamide: Synthesis, crystal structure analysis, and theoretical studies, Karbala Int. J. Mod. Sci., 9, 377 (2023)

12777 C. B. Pinto, L. H. R. Dos Santos, B. L. Rodrigues, Experimental charge density and topological analysis of tetra­aquabis(hydrogenmaleato)nickel(II): a comparison with Hirshfeld atom refinement, Acta Cryst. B (2023)

12778 Nan Li, Wenhua Fu, Guifang Sun, et al., Z-scheme ZnSnO3/Bi2WO6 with synergistic polarized electric field for efficient removal of diclofenac, Appl. Organomet. Chem. (2023) (Multiwfn was not properly cited!)

12779 Alex N. Manin, Alexander P. Voronin, Denis E. Boycov, et al., A Combination of Virtual and Experimental Screening Tools for the Prediction of Nitrofurantoin Multicomponent Crystals with Pyridine Derivatives, Crystals, 13, 1022 (2023)

12780 Min Li, Lin Zhang, Mingyue Wang, et al., A nanofiber with a p-π conjugated structure designed based on the Jahn-Teller effect for the removal of cupric tartrate from wastewater, J. Coll. Interf. Sci., 650, 161 (2023)

12781 Yang Liu, Yulin Xu, Hao Peng, et al., Multi-spiro Junctions Enables Efficient Thermally Activated Delayed Fluorescent Emitter, Chem. Commun. (2023)

12782 Pramod Kumar, Vijay Kumar Bhardwaj, Rituraj Purohit, Dispersion-corrected DFT calculations and umbrella sampling simulations to investigate stability of Chrysin-cyclodextrin inclusion complexes, Carbohyd. Polym. (2023)

12783 Mahmoud A. Salem, Arman Jalali, Fereshteh Gharehbaghi Maleki, et al., Ab initio study of metal-decorated carbon and silicon prismanes as the selective CO2 adsorbents, Mod. Phys. Lett. B (2023)

12784 Yang Guo, Changqing Su, Hongyu Chen, et al., Hierarchical porous carbon with tunable apertures and nitrogen/oxygen heteroatoms for efficient adsorption and separation of VOCs, Chem. Eng. J., 471, 144558 (2023)

12785 Abdullahi O. Rajee, Joshua A. Obaleye, Hitler Louis, et al., Structural elucidation, DFT study, molecular docking, and biological studies of ruthenium polypyridyl mercaptopurine complexes, J. Iran. Chem. Soc. (2023) (Multiwfn was not properly cited!)

12786 Jiaqi Su, Yubang Liu, Yaru Jing, et al., Theoretical Quantification of the Lewis Acidity of N-Heterocyclic iodonium salts, Asian J. Org. Chem. (2023)

12787 Zengyuan Li, Shunyan Ning, Qi Chen, et al., Selective separation of Am(III)/Eu(III) by effectively adjusting the aliphatic ring in bis-1,2,4-triazine ligands: A theoretical study, Int. J. Quantum Chem. (2023)

12788 Mariam Ishtiaq, Muhammad Waqas, Hira Zubair, et al., Theoretical designing of symmetrical non-fullerene acceptor molecules by end-capped modification for promising photovoltaic properties of organic solar cells, J. Mol. Liq. (2023)

12789 Lakhya Jyoti Mazumder, Ankur Kanti Guha, Three – Membered Beryllium Ring, Be3: Not Just Hydrogen Bond Acceptor, Phys. Chem. Chem. Phys. (2023) (Multiwfn was not properly cited!)

12790 Peng Zhou, Xiangzhou Li, Jun Zhou, et al., Insights of the adsorption mechanism of methylene blue on biochar from phytoextraction residues of Citrus aurantium L.: Adsorption model and DFT calculations, J. Environ. Chem. Eng., 11, 110496 (2023)

12791 Yuke Zhang, Yi Huang, Shangqing Chen, et al., In-situ construction of ionic ultramicroporous metal–organic frameworks for high-efficiency CO2/CH4 separation, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

12792 Yi Wang, Qingqing Han, Songyao Zhang, et al., Shape-Responsive Adsorption for an Oval Macrocycle Co-deposited with Guest Molecules, New J. Chem. (2023) (Multiwfn was not properly cited!)

12793 Jackson J. Alcázar, Alessandra C. Misad Saide, Paola R. Campodónico, Reliable and accurate prediction of basic pKa values in nitrogen compounds: The pKa shift in supramolecular systems as a case study, ResearchSquare (2023)

12794 Qing-Yu Meng, Rui Wang, Yi-Lei Wang, et al., Longevity gene responsible for robust blue organic materials employing thermally activated delayed fluorescence, Nat. Commun., 14, 3927 (2023)

12795 Rui Chen, Jianan Wang, Zonghao Liu, et al., Reduction of bulk and surface defects in inverted methylammonium- and bromide-free formamidinium perovskite solar cells, Nat. Energy (2023)

12796 Lei Yang, Jiaoyang Ge, Fangli Wang, et al., A Theoretical Study on the Effective Reduction of Internal Reorganization Energy Based on the Macrocyclic Structure of Fluorene, Acta Chim. Sinica (2023)

12797 Tu Lan, Peng Wu, Xiaoyu Yin, et al., Rigidity and Flexibility: Unraveling the Role of Fulvic Acid in Uranyl Sorption on Graphene Oxide Using Molecular Dynamics Simulations, Environ. Sci. Technol. (2023)

12798 Dejian Dong, Tairan Wang, Yue Sun, et al., Hydrotropic solubilization of zinc acetates for sustainable aqueous battery electrolytes, Nat. Sustainability (2023)

12799 FengLu Cui, Xu Jin, Jun Xia, et al., Micromechanical mechanism of oil/brine/rock interfacial interactions based on first-principles calculations, J. Mol. Liq. (2023)

12800 Shina Safdar, Muhammad Adnan, Riaz Hussain, et al., Role of 9-phenyl-9H-carbazole based hole transport materials for organic and perovskite photovoltaics, Syn. Metals, 297, 117414 (2023)

12801 Wei-Jie Ji, Jun-Yi Jiang, Minghuang Hong, et al., Colorful Prothionamide Salt Forms with Enhancement in Water Solubility and Dissolution Behavior, Cryst. Growth Des. (2023)

12802 Karwan A. Omar, Feven A. Korsaye, Rika Tandiana, et al., Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches, Eur. Phys. J. Spec. Topics (2023)

12803 Muhammad Khalid, Saira Hanif, Sarfraz Ahmed, Exploration of nonlinear optical behavior in asymmetric dithieno [3,2b:2′,3′d] pyrrole based push pull constrain: A theoretical approach, J. Saudi Chem. Soc., 27, 101650 (2023)

12804 Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider, Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning, ChemRxiv (2023)

12805 Chang Liang, Xiaopei Zhang, Weifeng Liu, et al., Thermo-responsive ion imprinted polymer on the surface of magnetic carbon nanospheres for recognizing and capturing low-concentration lithium ion, Miner. Eng., 201, 108210 (2023)

12806 S. Kanchana, T. Kaviya, P. Rajkumar, et al., Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile, Chem. Phys. Impact, 7, 100263 (2023) (Multiwfn was not properly cited!)

12807 Cahit Orek, Serhat Keser, Omer Kaygili, et al., Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach, J. Mol. Model., 29, 227 (2023)

12808 Xingyi Zhang, Shuai Yang, Guanping Liu, et al., Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface, J. Mol. Model., 29, 224 (2023) (Multiwfn was not properly cited!)

12809 Varvara V. Avdeeva, Aleksey S. Kubasov, Alexey V. Golubev, et al., Synthesis of sandwich metallaboranes [M(B11H11)2]3– (M = Cu, Ag) via polyhedral expansion of the closo-undecaborate anion [B11H11]2–, Inorg. Chim. Acta (2023)

12810 Sanjib Deuri, Dipanjali Pathak, Halide-Triel Bonds between R3SiX (X=F, Cl and Br) and TrY3 (Tr=Al, B and Ga), ChemistrySelect (2023)

12811 Gideon A. Okon, Hitler Louis, Ededet A. Eno, et al., First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies, J. Mol. Model., 29, 229 (2023)

12812 Shaaban A. Elroby, Khalid H. Aloufi, Saadullah G. Aziz, et al., Substituent effect on the intramolecular hydrogen bond and the proton transfer process in pyrimidine azo dye : A computional study, Results Chem., 6, 101034 (2023)

12813 Xinwen Gai, Sheng, Jingang Wang, Physical mechanism on linear spectrum and nonlinear spectrum in twist bilayer Graphdiyne Nanodisk, Phys. Chem. Chem. Phys. (2023

12814 Zhijie Shang, Pan Xu, Zhengrun Chen, et al., Efficient extraction of S-heterocyclic aromatics from fuel oil with oxalic acid-based deep eutectic solvent, J. Mol. Liq. (2023)

12815 Svetlana E. Nikiforova, Alexey S. Kubasov, Alexandra G. Son, et al., Luminescent cadmium(II) complexes with benzyl and chlorobenzyl benzimidazole derivatives and closo-decaborate anion, Inorg. Chim. Acta (2023)

12816 Chunyu Wang, Jiayun Zhao, Xiaoju Chen, et al., Enhancing acid-base-water ternary aerosol nucleation with organic acid: a case of tartaric acid, Phys. Chem. Chem. Phys., (2023)

12817 Jinfeng Zhao, Yunfan Yang, Liu Li, Haohua Zhang, Theoretical Insights into Excited-State Stepwise Double Proton Transfer Associated with Solvent Polarity for 2-bis(benzothia-zolyl)naphthalene-Diol Compound, ChemistrySelect (2023)

12818 A. Dilli Rani, M. Nageshwari, C. Rathika Thaya Kumari, et al., Crystal growth, optical, luminescence, SHG and THG exploration of an inorganic noncentrosymmetric alkaline borate crystal: K2B4O5(OH)4·3·6H2O(KBOH) for photonic and optical limiting applications, J. Mater. Sci.: Mater. Electron, 34, 1476 (2023) (Multiwfn was not properly cited!)

12819 Laboratory rotational spectroscopy and astronomical search for 2-ethylacrolein, J. Mol. Struct., 1292, 136147 (2023)

12820 Haibo Huang, Lihang Chen, Yiyang Hou, et al., Self-assembly of chlorogenic acid into hydrogel for accelerating wound healing, Coll. Surf. B, 228, 113440 (2023)

12821 D. Kowalkowska-Zedler, P. Bruździak, Z. Hnatejko, et al., Solvent influence on the crystal structures of new cadmium tri-tert-but­oxy­silane­thiol­ate com­plexes with 1,4-bis­(3-amino­prop­yl)pi­per­a­zine: luminescence and anti­fungal activity, Acta Cryst. (2023)

12822 Jie Yin, Jinrui Zhang, Ziran Chen, et al., Nanostructure of aqueous ternary amino-acid-based natural deep eutectic solvents by water bridging, J. Mol. Liq. (2023)

12823 Yi-Fan Jia, Li Song, Wen-Ze Xu, et al., A three-coordinate cuprous complex exhibiting both photochromic and fluorescent sensing properties, and some TD-DFT calculations, J. Mol. Struct., 1292, 136134 (2023)

12824 Jiqian Wang, Debo Yang, Kai Qi, et al., Effect of Achiral Glycine Residue on the Handedness of Surfactant-Like Short Peptide Self-Assembly Nanofibers, Langmuir (2023) (Multiwfn was not properly cited!)

12825 Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang, Understanding prominent effects of the intramolecular hydrogen bond on the photophysical properties and antiradical abilities of six flavonoids, J. Mol. Liq., 386, 122534 (2023)

12826 Xiaoyu Li, Mingkai Yan, Jun Xiao, Hailan Lian, Ultrafast Fabrication of Deep Eutectic Solvent Flexible Ionic Gel with High-Transmittance, Freeze-Resistant and Conductivity by Frontal Polymerization, J. Coll. Interf. Sci. (2023) (Multiwfn was not properly cited!)

12827 Tingting Xiao, Jun Chen, Jiani Xu, et al., Theoretical insight into different energetic groups on the performance of energetic materials 2,5,7,9-tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonane-8-one, J. Mol. Model., 29, 231 (2023)

12828 Dan Qin, Lu Dong, Xue Jiang, Lijun Yang, Regioselectivity of CH activation in cytochrome P450-catalyzed intramolecular cyclization of alkylamine compounds, Int. J. Quantum Chem. (2023)

12829 Shideng Yuan, Linghui Sun, Liang Li, et al., Microscopic Understanding of The Supramolecular Interaction in Enhanced Oil Recovery, J. Mol. Liq. (2023)

12830 Sheng-Jie Lu, Zhao-Ou Gao, Theoretical investigations of V3Si2−: A D3h symmetric triangular bipyramidal structure with σ and π double bonding patterns, Chem. Phys. Lett., 827, 140701 (2023)

12831 Sudip Pan, Gernot Frenking, Bonding Analysis of the Ge-Ge Bonds in the Octagermacubane Ge8(Sit-butyl2methyl)6, Israel J. Chem. (2023)

12832 Liqiang Zheng, Shimin Liu, Lianjie Tong, Shiqing Xu, Structural response to densification of Na2O-Al2O3-SiO2 glasses with different load indentation centers, J. Non-Cryst. Solids, 617, 122498 (2023)

12833 Wenlu Sun, Lu Chen, Jun Wang, et al., A bifunctional electrolyte for activating Mg–Li hybrid batteries, J. Mater. Chem. A (2023)

12834 Shengzhe Ying, Guohui Zhou, Timing Fang, et al., Which is the main factor for improving the performance of the Graphene/MXene hybrid electrode: ionic number, ionic distribution or ionic configuration? J. Mol. Liq. (2023)

12835 Ceyhun KUCUK, Synthesis, characterization, DFT studies, and molecular docking investigation of silver nitrate complex of 5-benzimidazole carboxylic acid as targeted anticancer agents, J. Mol. Struct. (2023)

12836 Aso Hameed Hasan, Faruq Azeez Abdulrahman, Ahmad J. Obaidullah, et al., Discovery of Novel Coumarin-Schiff Base Hybrids as Potential Acetylcholinesterase Inhibitors: Design, Synthesis, Enzyme Inhibition, and Computational Studies, Pharmaceuticals, 16, 971 (2023)

12837 Haoran Hu, Lei Chen, Tongtong Jing, et al., Novel salicylic acid derivatives connecting to five-membered cycle through an acyl hydrazone bond as multi-stimuli responsive fluorescent smart materials with photoswitching properties, Spectrochim. Acta A (2023) (Multiwfn was not properly cited!)

12838 Ghizlane Doumane, Jaouad Bensalah, Abdelfettah Hmada, et al., Corrosion inhibition performance of citrullus colocynthis seed oil extract as a mild steel in 1.0 M HCl acid using various solvants such as petroleum ether (CSOP) and cyclohexan (CSOC) polymerics, Inorg. Chem. Commun. (2023) (Multiwfn was not properly cited!)

12839 Rui Liu, Hengxin Liu, Can Shi, et al., Synthesis and Photophysical Properties of Helical Carbon Nanohoops with Twisted Acene Panels, Org. Chem. Front. (2023)

12840 Wei-bo Cui, Xue Wei, Jing-fu Guo, et al., Molecular Design of Highly Efficient Heavy-Atom-free NpImidazole Derivatives for Two-Photon Photodynamic Therapy and ClO– Detection, J. Chem. Inf. Model. (2023)

12841 Youhua Liu, Jiujiu Zhou, Theoretical study into structure-properties relationship on energetic derivatives coupling by nitroimidazoles and polynitrobenzenes, Mol. Phys. (2023) (Multiwfn was not properly cited!)

12842 Ying Gao, Jia Wang, Chenglin Sun, Tan Su, Room-temperature phosphorescence luminophores design with enhanced spin-orbit coupling through heavy atom effect, Chem. Phys., 573, 112006 (2023)

12843 Wenyuan Xu, Yu Xu, Siqi Liu, et al., Mechanism on disproportionation preparation of dimethyldichlorosilane by ZSM-5(8T)@MIL-53(Al) core-shell catalyst, J. Solid State Chem. (2023) (Multiwfn was not properly cited!)

12844 Kai Wang, Shuai Xu, Wei Li, Shanbao Chen, Yapeng Zhao, Study the structures and electronic properties of CsSin− (n = 5–16) clusters by ab initio global search, Struct. Chem. (2023)

12845 V.S. Jeba Reeda, P. Divya, R. Suja, et al., Synthesis, Spectroscopic Investigations, Topological Non-Covalent Interactions, Chemical Reactivity, Molecular Docking and Molecular Dynamic Simulation on Piperazine Succinate -A Potential Antimicrobial Compound, J. Mol. Struct. (2023)

12846 Jia Han, Lei Wang, Wenjin Cao, et al., Photogeneration of Singlet Oxygen Catalyzed by Hexafluoroisopropanol for Selective Degradation of Dyes, ISCIENCE (2023)

12847 Bassey E. Inah, John F. Eze, Hitler Louis, et al., Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots, Chem. Phys. Impact (2023)

12848 Tianjiang Sun, Zhehan Yi, Weijia Zhang, et al., Dynamic Balance of Partial Charge for Small Organic Compound in Aqueous Zinc-Organic Battery, Adv. Funct. Mater. (2023)

12849 Wenyuan Lu, Lijie Xu, Xianbao Shen, et al., Highly efficient activation of sulfite by p-type S-doped g-C3N4 under visible light for emerging contaminants degradation, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

12850 Ehsan Ullah Mughal, Ahlam Roufieda Guerroudj, Ebru Bozkurt, et al., Investigation of Photophysical and Electronic Properties of Aurone Derivatives: Insights from Spectroscopic Techniques and Density Functional Theory Calculations, Spectrochim. Acta A (2023)

12851 Iqra Shafiq, Muhammad Khalid, Malaika Muneer ,et al., The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells, Mater. Chem. Phys. (2023)

12852 Samreen Kousar, Fatiqa Zafar, Asifa Rani, et al., In silico end-capped engineering of 4,4'-dimethyl-[2, 2'-bithiazole] core-based acceptor materials for high performance organic solar cells, J. Phys. Org. Chem. (2023)

12853 Chang Wang, Ziqi Deng, David Lee Phillips, Junzhi Liu, Extension of Nonalternant Nanographenes Containing Nitrogen-Doped Stone-Thrower-Wales Defect, Angew. Chem. Int. Ed. (2023)

12854 Qi Li, Lixia Zhu, Meilin Guo, et al., Theoretical reconsideration of the ESPT process of the pheomelanin building block in methanol, J. Mol. Liq. (2023)

12855 Ning Zhao, Hui Chen, Liying Ren, et al., 6-巯基-5-三唑并[4,3-b]-s-四嗪 (MTT) 的密度泛函理论研究., J. At. Mol. Phys., 41, 011006 (2024)

12856 Guifang Qin, Feng Zhang, Mengdie Ren, et al., Eco-friendly and efficient extraction of polyphenols from Ligustrum robustum by deep eutectic solvent assisted ultrasound, Food Chem. (2023)

12857 G. Vijayakumari, N. Iyandurai, A. Thamarai, Jamal M. Khaled, et al., Effect of different solvent role, intermolecular forces, Allergies and inflammations receptors (H1R & GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine, J. Mol. Liq. (2023)

12858 Qian Guo, Quan-Song Li, Enhanced Electron Mobility and Interfacial Properties by Introducing Nitrogen and Sulfur Heteroatoms into Naphthalene Diimide-Based Electron Transport Materials for Inverted Perovskite Solar Cells: A Theoretical Study, ACS Appl. Energy Mater. (2023)

12859 Letian Zhang, Wende Wu, Zhong Li, Xiaoyong Xu, Discovery of Novel Aminocyclobutanecarboxylic Acid Derivatives as Succinate Dehydrogenase Inhibitors, J. Agric. Food Chem. (2023)

12860 Iqra Shafiq, Izza Amanat, Muhammad Khalid, et al., Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration, Synth. Metals, 297, 117410 (2023)

12861 Lingkai Tang, Yafei Luo, Guangzhou Sun, et al., Computational investigation of graphene quantum dot and tridentate Au(III) complex composites, New J. Chem. (2023)

12862 Guosheng Duan, Yang Wang, Bin Luo, et al., Taurine-mediated dynamic bridging strategy for highly stable Zn metal anode, Energy Storage Mater., 61, 102882 (2023)

12863 Kevin Focke, Christoph R. Jacob, Coupled-Cluster Density-Based Many-Body Expansion, ChemRxiv (2023)

12864 Pavel Rukin, Deborah Prezzi, Carlo Andrea Rozzi, Excited-state normal-modes analysis: the case of porphyrins, Arxiv (2023)

12865 J. Geethapriya, Anitha Rexalin Devaraj, K. Gayathri, et al., Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly)methanimine followed by computational, quantum mechanical and molecular docking studies, Results Chem., 5, 100819 (2023)

12866 Peng Fu, Theoretical study and wavefunction analysis of cyclo[18]carbon-benzene dimer, ChemRxiv (2023)

12867 Yongjie Cui, Peipei Zhu, Huawei Hu, et al., Impact of Electrostatic Interaction on Non-radiative Recombination Energy Losses in Asymmetric Acceptors based Organic Solar Cells, Angew. Chem. Int. Ed. (2023)

12868 Zihui Wang, Langming Bai, Jinlong Wang, et al., Employing Visible Light To Construct Photoinitiated Polymerized Nanofiltration Membranes for High Permeation and Environmental Micropollutant Removal, Environ. Sci. Technol. (2023)

12869 Lishuang Ma, Wenxu Feng, Shidong Zhao, et al., On the mechanism of acceptorless dehydrogenation of N-heterocycles catalyzed by tBuOK: a computational study, RSC Adv., 13, 20748 (2023)

12870 Qi Wei, Yan Zhang, Cidan Lv, et al., Theoretical Study on Cooperation Catalysis of Chiral Guanidine/ Copper(I) in Asymmetric Azide–Alkyne Cycloaddition/[2 + 2] Cascade Reaction, J. Org. Chem. (2023)

12871 Yubing Wang, Shanshan Li, Xiaoxi Wu, et al., Nitrogen-Based conjugated microporous polymers for efficient Hg(Ⅱ) removal from Water: Performance and mechanism, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

12872 Nimra Maqsood, Reem Altuijri, Lamia Abu El Maati, et al., Addition of acceptor moiety toward Quinoxaline-based conjugated framework of chromophores for highly efficient organic solar cells, J. Phys. Chem. Solids (2023)

12873 Jiabo Cheng, Mengfei Tian, Zarmina Gul, et al., pH-responsive functionalized surface active ionic liquid as an enhanced medium for efficient extraction and in-situ separation of flavonoids in Vitex negundo L. Leaves, Microchem. J., 193, 109080 (2023) (Multiwfn was not properly cited!)

12874 Ahmed H. Bakheit, Rashad Al-Salahi, Hazem A. Ghabbour, et al., Synthesis, X-ray Crystal Structure, and Computational Characterization of Tetraphenylborate, 3-(5H-Dibenzo[a,d] cyclohepten-5-ylidene)-N, N-Dimethyl-1-propanamine, Crystals, 13, 1088 (2023) (Multiwfn was not properly cited!)

12875 Yingying Liu, Fei Lu, Lei Yang, et al., Recyclable, tough, bioinspired metal-coordination epoxy thermoset capable of intelligent temperature detection, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

12876 Zhimo Fang, Juanjuan Qi, Wenxing Chen, et al., Defect engineering-mediated Co9S8 with unexpected catalytic selectivity for heterogeneous Fenton-like reaction: Unveiling the generation route of 1O2 in VS active site, Appl. Catal. B, 338, 123084 (2023)

12877 Andrey S. Smirnov, Mikhail A. Kinzhalov, Rosa M. Gomila, et al., Isocyanide π-Hole Interactions Supported by Aurophilic Forces, Preprints (2023)

12878 Yueteng Gao, Wei Li, Boning Ou, et a., A Dilute Fluorinated Phosphate Electrolyte Enables 4.9 V-Class Potassium Ion Full Batteries, Adv. Funct. Mater. (2023)

12879 Petri Murto, Rituparno Chowdhury, Sebastian Gorgon, et al., Mesitylated trityl radicals, a platform for doublet emission: symmetry breaking, charge-transfer states and conjugated polymers, Nat. Commun., 14, 4147 (2023)

12880 Zuotao Zhang, Jiao Sun, Xiaoqiang Gong, et al., Anaerobic biodegradation of pyrene and benzo[a]pyrene by a new sulfate-reducing Desulforamulus aquiferis strain DSA, J. Hazard. Mater. (2023)

12881 Xiaowei Pan, Changjiang Wu, Huayi Fang, Chunhua Yan, Light-, Middle- and Heavy-Lanthanide Ate-complexes Bearing Ln(III)–Si bonds: Structural, Spectroscopic, and Bonding Analysis, Chin. J. Chem. (2023)

12882 Xiao-Hong Ma, Jing Li, Peng Luo, et al., Carbene-stabilized enantiopure heterometallic clusters featuring EQE of 20.8% in circularly-polarized OLED, Nat. Commun., 14, 4121 (2023)

12883 Leonard-Alexander Lieske, Mario Commodo, Jacob W. Martin, et al., Portraits of Soot Molecules Reveal Pathways to Large Aromatics, Five-/Seven-Membered Rings, and Inception through π-Radical Localization, ACS Nano (2023)

12884 Jian-Hong Bian, Bo Jin, Yuewen Mu, et al., [Sc©[3]CPP]+: A Viable Metal-Centered [3]Cycloparaphenylene, Inorg. Chem. (2023)

12885 Zujin Bai, Jun Deng, Caiping Wang, et al., Mechanism of [BMIM][BF4] inhibiting coal groups activity from experiments and DFT calculations, Fuel, 353, 129175 (2023)

12886 Zhiren Zhao, Keren Lu, Guangwei ji, et al., The enhanced separation effect of synthesized hydroxyapatite incorporated with ethylenediamine-tetramethylene phosphonic acid for Zn2+ and Co2+ ions and the deep insight into mechanism, J. Mol. Liq., 386, 122555 (2023) (Multiwfn was not properly cited!)

12887 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions, J. Mol. Model., 29, 246 (2023)

12888 Shradha Lakhera, Kamal Devlal, Meenakshi Rana, Enhanced First-order Non-linear Optical Responses of 4-Amino-6-chloro-1,3- benzenedisulfonamide Polymer, ResearchSquare (2023) (Multiwfn was not properly cited!)

12889 Yong Hu, Wen-Shuai Dong, Zu-Jia Lu, et al., Multi-fused heat-resistant nergetic compound constructed by hydrogen bonds, Chem. Commun. (2023)

12890 Emmanuel E.D. Okon, Daniel Oche, Ini U. Bassey, et al., Isolation, vibrational analysis, quantum chemical studies, nature of bonding, and molecular docking studies of triterpenoid isolates from Ganoderma lucidum as potent typhoid fever agent, J. Ind. Chem. Soc., 100, 101065 (2023)

12891 Qinglong Jia, Xilong Yan, Bowei Wang, et al., Construction of room temperature phosphorescent materials with ultralong lifetime by in-situ derivation strategy, Nat. Commun., 14, 4164 (2023)

12892 Chunna Guo, Meng Li, Chunying Rong, Shubin Liu, Finite difference representation of information-theoretic approach in density functional theory, ChemRxiv (2023)

12893 Ying Meng, Qiman Liu, Longjiu Cheng, Structural Features, Superatomic Properties, and Adsorptions of Zn–Cd Nanoalloy, J. Clust. Sci. (2023)

12894 Fouad El Kalai, Christina Susan Abraham, Sevgi Kansiz, et al., Synthesis, Crystal Structure, and Computational Investigations of 2-(2-(4-Fluorophenyl)-2-oxoethyl)-6-methyl-5-(4-methylbenzyl)pyridazin-3(2H)-one as Antiviral Agent, Crystals, 13, 1098 (2023)

12895 Yuanyuan Zhang, Wanxiang Zhang, Yan Wang, et al., NH3 production from absorbed NO with synergistic catalysis of Pd/C and functionalized ionic liquids, Green Chem. (2023)

12896 B. Amul, S. Sakthivel, R. Rajesh, Vibrational spectral and electronic properties, Topology studies and biological assay of a potent Anticonvulsant agent: Divalproex Sodium, Spectrosc. Lett. (2023)

12897 Timothy Manda, Godfrey Okumu Barasa, Hitler Louis, A Data Guided Approach for the Evaluation of Zeolites for Hydrogen Storage with the Aid of Molecular Simulations, ResearchSquare (2023) (Multiwfn was not properly cited!)

12898 Mridul Karmakar, Wahedur Sk, Rosa M. Gomila, et al., An insight into the hydrogen bonding, halogen bonding and chalcogen bonding interactions in manganese(III) complexes with N2O2donor salicylidine Schiff base ligands, RSC Adv., 13, 21211 (2023)

12899 Weiyi Li, Cai-Qin Li, Geng Leng, Steric and dispersion effect of chiral diphosphine ligand on copper-catalyzed enantioselective incorporation of CO2 with styrene: A computational study, New J. Chem. (2023)

12900 Yanan Wu, Yujian Liu, Wei Jiang, Zhaohui Wang, Unraveling the amplified chiroptical responses of rylene-bladed quintuple [6]helicenes, Sci. China Chem. (2023)

12901 Wenfei Wang, Xin Ma, Qiyang Lin, et al., A green flotation collector towards efficient separation of chalcopyrite from pyrite with high selectivity, Miner. Eng., 201, 108227 (2023)

12902 Xinao Li, Yuanyuan Zhao, Qikun Pu, et al., Microplastics in cultivated soil environment: Construction of toxicity grading evaluation system, development of priority control checklist, and toxicity mechanism analysis, J. Hazard. Mater., 459, 132046 (2023) (Multiwfn was not properly cited!)

12903 Chen Chen, Ahamd Ali, Sara Toufouki, et al., A hybrid Electro-Driven adsorption and degradation system for antibiotics and dyes based on composite tablets composed of deep eutectic solvent-functionalized nanomaterials, Chem. Eng. J., 471, 144776 (2023) (Multiwfn was not properly cited!)

12904 C. Bhaskar, N. Elangovan, S. Sowrirajan, et al., Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of Tin (IV) Complex: Insights from Spectroscopic, Anticancer and Cytotoxic properties, Results in Chemistry (2023)

12905 Run-Han Li, Tian-Yi Dang, Wei Guan, et al., Evolution exploration and structure prediction of Keggin-type group IVB metal-oxo clusters, Chin. Chem. Lett. (2023)

12906 Chaoyang Chen, Jing Yu, Chuting Zhang, et al., Nature of Pigments in Orange and Purple Coloured Chinese Freshwater Cultured Pearls: Insights from Experimental Raman Spectroscopy and DFT Calculations, Minerals, 13, 959 (2023)

12907 Chang Zhao, Ying Li, Xiaoyan Li, Yanli Zeng, Iodine(I)-based and Iodine(III)-based Halogen Bond Catalysis on the Friedel-Crafts Reaction: A Theoretical Study, Phys. Chem. Chem. Phys. (2023)

12908 Hanna S. Abbo, Chin Hung Lai, Salam J.J. Titinchi, Substituent and solvent effects on UV‐visible absorption spectra of chalcones derivatives: Experimental and computational studies, Spectrochim. Acta A (2023)

12909 Wei Du, Pengfei Tang, Bo Yang, et al., Metal-Free Hybrid Energetic Composites Based on Donor–Acceptor π-Conjugated Organic Energetic Catalysts with Enlightening the Laser Ignition Performance of Multi-Scale Ammonium Perchlorate, Small (2023)

12910 Lijun Mao, Fengwu Li, Lingzi Huang, et al., Structurally Diversified Calix[3]phenoxazines: Synthesis, Solid-State Conformational Investigation, and Host–Guest Chemistry, Org. Lett. (2023)

12911 M.R. Kannan, A. Punjal, Ruturaj Puranik, et al., Experimental and computational studies on Intramolecular charge transfer, Terahertz and two photon absorption of 3-[(4-Nitrophenyl Azo)]-9H-Carbazole-9-Ethanol (NPACE) from their vibrational spectra for optical limiting and NLO applications, Spectrochim. Acta A (2023)

12912 Yiping Wang, Xiao Zhang, Yijin Kong, et al., Design, Synthesis, and Insecticidal Evaluation of Neonicotinoids with Conjugated Diene, J. Agric. Food Chem. (2023)

12913 Wenyu Ye, Jian Hao, Junyi Zhang, et al., Effects of strong electric field and solvation on the excitation process of mineral oil molecules, J. Mol. Liq., 387, 122619 (2023)

12914 Renqian Tao, Hongwei Fu, Caitian Gao, et al., Tailoring Interface to Boost the High-Performance Aqueous Al Ion Batteries, Adv. Funct. Mater. (2023)

12915 Xinhong Wang, Fangya Li, Jianyu Zhang, Theoretical prediction for redox potentials of oxygen-centered organic anions in aprotic solvents, Theor. Chem. Acc., 142, 62 (2023)

12916 Jakub Brzeski, Aleksandra Ciesielska, Mariusz Makowski, Theoretical Study on the Alkylimino-Substituted Sulfonamides with Potential Biological Activity, J. Phys. Chem. B (2023)

12917 Xu-Feng Zang, Fang Chen, Yixuan Jiang, et al., Effects of different elements based electrolyte additives on the performance and interfacial chemistry of high-voltage LiCoO2/artificial graphite pouch cell, J. Power Sources, 580, 233447 (2023)

12918 Bai Shaochuan, Yao Shengnan, Jin Xinghui, et al., Investigation on detonation properties of bridged furazan energetic materials, Comput. Theor. Chem., 1227, 114249 (2023)

12919 Yanrong Jiang, Zhubin Hu, Yan Yang, et al., Beyond Duality: Rationalizing Repulsive Coulomb Barriers in Host–Guest Cyclodextrin–Dodecaborate Complexes, J. Phys. Chem. Lett., 14, 6736 (2023)

12920 A. Khannous, S. Jorio, N. Acharjee, et al., Unveiling the atropoisomerism induced facial selectivity and regioselectivity in the [3 + 2] cycloaddition reaction of benzonitrile oxide with 5-methylenehydantoin from the molecular electron density theory perspective, Comput. Theor. Chem., 1227, 114243 (2023)

12921 Sonakshi Sasan, Annah Gupta, Kamal K. Kapoor, et al., Synthesis, characterization, crystal structure, Hirshfeld analysis and theoretical investigation of 5-(4-methoxyphenyl)-7-phenyl-2-(pyridin-2-yl)imidazo[1,2-a]pyridine-8-carbonitrile, J. Mol. Struct. (2023)

12922 Mulan Xu, Yonghong Zhu, Chongpeng Du, et al., Multi-scale analysis on the aggregation mechanism of oxygen-rich coal-derived asphaltene molecules, J. Mol. Liq., 387, 122640 (2023)

12923 Bingyou Jiang, Ben Ji, Liang Yuan, et al., Experimental and molecular dynamics simulation study of the ionic liquids’ chain-length on wetting of bituminous coal, Energy (2023)

12924 Fan-Zhi Bu, Yue-Ming Yu, Min Zhang, et al., Directed Self-Assembly with Gallic Acid Provides First Phenolic Acid Cocrystals for the Antiviral Drug Acyclovir toward Increasing Pharmaceutical Features and Synergy: A Theoretical and Experimental Integration Research, Cryst. Growth Des. (2023)

12925 Aolei Gao, Wenwen Wang, Peng Wang, et al., Nitrogen-Rich Rigid Polybenzimidazole With Phosphoric Acid Shows Promising Electrochemical Activity and Stability for High-Temperature Proton Exchange Membrane Fuel Cells, Adv. Funct. Mater. (2023)

12926 Yuan-Yi Li, Ren-Zhong Li, Xin-Yu Wang, et al., Interaction of glycine with Li+ in the (H2O)n (n = 0–8) clusters, J. Mol. Model., 29, 254 (2023)

12927 Hedieh Asadzadeh, Reza Ghiasi, Mohammad Yousefi, Sahar Baniyaghoob, Electronic, Structural, and Optical Properties of Fe(CO)4[X12Y12] (X = B or Al, Y = N or P) Complexes: A Computational Investigation, Russ. J. Inorg. Chem. (2023)

12928 Tianxiang Lei, Fangcheng Lv, Bowen Jiang, A DFT Study on Adsorption of SF6 Decomposition Products on Zr-MOF-808, Chemosensors, 11, 402 (2023) (Multiwfn was not properly cited!)

12929 Mohammed A. Assiria, Akbar Ali, Muhammad Ibrahim, et al., Potential anticancer and antioxidant lauric acid-based hydrazone synthesis and computational study toward the electronic properties, RSC Adv., 13, 21793 (2023)

12930 Li Zhao, Hao-Ying Niu, Ying-Ru Zheng, et al., Unusual bi- and tetra-nuclear cobalt(II) bis(salamo)-based complex: Preparation, crystal structure and theoretical calculations and fluorescence properties, J. Mol. Struct., 1293, 136237 (2023) (Multiwfn was not properly cited!)

12931 Feifei Li, Shanshan Tang, Jitao Lv, et al., Molecular-Scale Investigation on the Formation of Brown Carbon Aerosol via Iron-Phenolic Compound Reactions in the Dark, Environ. Sci. Technol. (2023) (Multiwfn was not properly cited!)

12932 Aqsa Nisar, Sobia Tabassum, Khurshid Ayub, et al., Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory, Phys. Chem. Chem. Phys. (2023)

12933 Zeping Lu, Mei Chen, Tongtong Jin, et al., Immobilization of Candida antarctica lipase B on ILs modified CNTs with different chain lengths: Regulation of substrate tunnel “Leucine gating”, Int. J. Biol. Macromol., 248, 125894 (2023)

12934 Yao-Fei Cui, Li Zhang, Wen-Lu Wang, et al., Designing Zr12O12 nanocage for the delivery of anticancer drugs: a theoretical study, J. Phys. D (2023)

12935 Laixin Hong, Le Sun, Cong Li, et al., Multiple Applications of a Novel Fluorescence Probe with Large Stokes Shift and Sensitivity for Rapid H2S Detection, ResearchSquare (2023)

12936 Yupan Huo, Hanyue Zheng, Yuyu Jiang, et al., Comparison and Characterization of Nitrogen/Sulfur-Doped Activated Carbon for Activating Peroxydisulfate to Degrade Acid Orange 7: An Experimental and Theoretical Study, Ind. Eng. Chem. Res. (2023) (Multiwfn was not properly cited!)

12937 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Hitler Louis, et al., Evaluating the detection potential of C59X fullerenes (X = C, Si, Ge, B, Al, Ga, N, P, and As) for H2SiCl2 molecule, J. Mol. Liq., 387, 122621 (2023)

12938 Yulia P. Tupolova, Leonid D Popov, Valery Vlasenko, et al., Crystal structure and cytotoxic activity of Cu(II) complexes with bis-benzoxazolylhydrazone of 2,6-diacetylpyridine, New J. Chem. (2023)

12939 Jie Yan, Zi-Qi Feng, Yixin Wu, et al., Blue Electrophosphorescence from Iridium(III) Phosphors Bearing Asymmetric Di-N-Aryl 6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ylidene Chelates, Adv. Mater. (2023)

12940 Hao-Ying Niu, Ying-Ru Zheng, Yi-Fan Ding, et al., The unexpected salamo-type copper(II) complex: Synthesis, structure, theoretical calculations and fluorescence properties, J. Mol. Struct., 1293, 136250 (2023)

12941 Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi, Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein, PLOS ONE (2023)

12942 Jingquan Wang, Zhizhuo Chai, Shuai Yang, et al., Insights into the Electron Transfer Regime of Permanganate Activation on Carbon Nanomaterial Reduced from Carbon Dioxide, J. Hazard. Mater. (2023)

12943 Yongkang Zuo, Hongjun Yang, Kaojin Wang, et al., Nonconjugated Hyperbranched Polyether Emitting Ultralong Room Temperature Phosphorescence with Tunable Emission and Afterglow, Macromolecules (2023)

12944 Souad A. El-Metwally, Abdelrahman A. Abuelkhir, Hazem Elkady, et al., In vitro and in silico evaluation of new thieno[2,3-d]pyrimidines as anti-cancer agents and apoptosis inducers targeting VEGFR-2, Comput. Biol. Chem., 106, 107928 (2023) (Multiwfn was not properly cited!)

12945 Ya-Min Guo, Hao Wang, Jin-Rong Yang, et al., Synthesis of 2,3-Fused Quinazolinones via the Radical Cascade Pathway and Reaction Mechanistic Studies by DFT Calculations, J. Org. Chem. (2023)

12946 Swaroop Chandra, Nandalal Mahapatra, N. Ramanathan, K. Sundararajan, CO2-NH3 dimers: Dominance of π-hole driven tetrel bonding over hydrogen bonding, Chem. Phys. Lett., 828, 140722 (2023)

12947 Eban L. Kechi, Bassey E. Inah, Henry O. Edet, Hitler Louis, Studies on thiophene-thiazole-carbohydrazides as methicillin-resistant staphylococcus aureus (MRSA) agents: Insight from DFT and Molecular docking simulation, Chem. Phys. Impact, 7, 100271 (2023) (Multiwfn was not properly cited!)

12948 Jin Chen, Yi Huang, Jian Gao, et al., H2O2-targeted ratiometric chemosensor with long-wavelength emission and large emission shift based on ESIPT mechanism for bioimaging application, Sens. Actuat. B, 393, 134301 (2023) (Multiwfn was not properly cited!)

12949 Jiaojiao Wang, Chang Dong, Zeyu Liu, et al., Size dependence of electronic spectrum for H-capped carbon chains, H-(C≡C)n-H (n = 3-9, 15): Analysis of its nature and prediction for carbyne, Comput. Theor. Chem. (2023)

12950 NAGA PRANAVA SREE KOTHOORI, Pandiyan Sivasakthi, Pralok K. Samanta, Theoretical Insights into the Room Temperature Phosphorescence Properties in Star-Shaped Carbazole Based Molecules, New J. Chem. (2023)

12951 Lelfia Guelmami, Melek Hajji, Taha Guerfel, A combined experimental and quantum chemical analysis of 3,3′-diaminodipropylamine–dihydrogenphosphate hybrid compound: [H3(C6H17N3)][(H2PO4)3], Mol. Cryst. Liq. Cryst. (2023)

12952 Ahmad Raza, Rana Farhat Mehmood, Ehsan Ullah Rashid, et al., Amplifying the photovoltaic properties of phenylene dithiophene core based non-fused ring by engineering the terminal acceptors modification to enhance the efficiency of organic solar cells, J. Mol. Graph. Model., 124, 108563 (2023)

12953 Jun Yang, Panrun Shao, Xinran Zhao, et al., oosQuinone-Amine Polymer Nanospheres with Enhanced Redox Activity for Aqueous Proton Storage, J. Coll. Interf. Sci. (2023) (Multiwfn was not properly cited!)

12954 A. Herlin Shamina, V. Bena Jothy, Spectroscopic characterization, DFT study, topological, molecular docking and pharmacological analysis of Iminodiacetic acid Hydrochloride, J. Mol. Liq., 387, 122599 (2023)

12955 Ya-Ting La, Yuan-Ji Yan, Lu-Lu Gan, et al., A fluorescent Salamo-Salen-Salamo-Zn(II) sensor for bioimaging and biosensing H2PO4- in Zebrafish and plants, Spectrochim. Acta A, 303, 123159 (2023)

12956 Xingwen Wang, Chenyu Wu, Zikuan Wang, Wenjian Liu, et al., When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrin, Arxiv (2023)

12957 Shivangi Garg, Neetu Goel, Encapsulation of heavy metal ions via adsorption using cellulose/ZnO composite: First principles approach, J. Mol. Graph. Model., 124, 108566 (2023)

12958 Elif Akhuseyin Yildiza, Yasemin Pepea, Diğdem Erdener, et al., UV-Vis spectroscopic and colorimetric anion detection and fluorescence properties of new 3-amino-4-hydroxybenzenesulfonic acid-based Schiff bases depending on the strength and position of the electron donor substitution, Phys. Scr. (2023)

12959 Rubing Zou, Yuanhao Guo, Yan Wang, et al., Insights into the Binding Profile of Anti-chlorpyrifos Recombinant Antibodies: From Computational Simulation to Immunoassay Validation, Anal. Chem. (2023)

12960 Hao Wu, Xian He, Rongtao Zhou, et al., A new cyano-based resin with high curing reactivity and unexpectedly lower melting point: Pyrazine-2,3-dicarbonitrile resin, Polymer, 283, 126199 (2023)

12961 Wei-Chen Zheng, Jin-Xia Lin, Hui Chen, et al., Fluorinated carbonate-based electrolyte engineering solvation structure for high-voltage Li||LiNiO2 cell, Chem. Eng. J., 472, 144890 (2023)

12962 Yan Yu, Runfeng Lin, Hongyue Yu, et al., Versatile synthesis of metal-compound based mesoporous Janus nanoparticles, Nat. Commun., 14, 4249 (2023)

12963 K. Parveen Begaum, T. Prabhu, M. Thirunavukkarasu, et al., Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis(2-chloroethyl)amino)-L-phenylalanine- Anti-blood cancer activity, Chem. Phys. Impact (2023)

12964 Chun-Hong Hu, Yueqian Sang, Ya-Wei Yang, et al., Organic charge-transfer complex induces chemoselective decarboxylation to aryl radicals for general functionalization, Chem (2023)

12965 Xian Li, Hu Tian, Shu Yan, et al., Micropores enriched ultra-high specific surface area activated carbon derived from waste peanut shells boosting performance of hydrogen storage, Int. J. Hyd. Energy (2023) (Multiwfn was not properly cited!)

12966 Zhen Su, Depeng Li, Lixin Zhang, et al., Multiresponsive, easy-reversible and dual-visual Pt(II) salt nanostructures for advanced anti-counterfeiting application, Nano Res. (2023) (Multiwfn was not properly cited!)

12967 E.P Diya, Manjima Unni, K.J Rajimon, et al., Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)-1-(4-chlorophenyl)-N-(nitrophenyl)methanimine from 4-chloroaniline and 2-nitrobenzaldehyde, Vietnam J. Chem. (2023) (Multiwfn was not properly cited!)

12968 Ankur Kanti Guha, Strong Be−Be and Zn−Zn Bonded Aromatic Complexes of Ethyne, ChemistrySelect (2023)

12969 Mbang I. Ofem, Chinyere A. Ayi, Hitler Louis, et al., Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium, J. Mol. Liq., 387, 122657 (2023) (Multiwfn was not properly cited!)

12970 Chenchen Li, Ding Jiang, Xuping Yang, et al., Selective adsorption of carbonyl compounds from bio-oil by seaweed-derived carbon: A theoretical study, J. Anal. Appl. Pyrol., 173, 106092 (2023)

12971 Hao Yang, Xihong Zu, Jinxin Lin, et al., Direct and efficient conversion of antibiotic wastewater into electricity by redox flow fuel cell based on photothermal synergistic effect, Appl. Energy, 348, 121568 (2023)

12972 Yanghui Hou, Fuyang Liu, Chenyi Nie, et al., Boosting Exciton Dissociation and Charge Transfer in Triazole-Based Covalent Organic Frameworks by Increasing the Donor Unit from One to Two for the Efficient Photocatalytic Elimination of Emerging Contaminants, Environ. Sci. Technol. (2023) (Multiwfn was not properly cited!)

12973 Lingyun Fan, Chen Wang, Jia Wang, et al., Photolysis and photo-enhanced toxicity of three novel designed neonicotinoids: Impact of novel modifying groups, J. Hazard. Mater., 459, 132132 (2023)

12974 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Hitler Louis, et al., Adsorption of proteinogenic amino acid on Al- and C-doped boron nitride nanotube (BNNT), Vietnam J. Chem. (2023)

12975 Ruchika Jaryal, Shamshad Ahmad Khan, Liquid-assisted Mechanochemical Synthesis, Crystallographic, Hirshfeld Surface and Theoretical study for Nonlinear Optical (NLO) Properties of Novel Copper complexes: Bis(2,9-dimethyl-1,10-phenanthroline)-copper perchlorate and Bromidobis(1,10-phenanthroline)-copper, J. Mol. Struct. (2023)

12976 Ban Chen, Xiaojian Ouyang, Chunfeng Cheng, et al., Bioactive peptides derived from Radix Angelicae sinensis inhibit ferroptosis in HT22 cells through direct Keap1–Nrf2 PPI inhibition, RSC Adv., 13, 22148 (2023)

12977 Sakshi Gupta, Sandhya Savita, Ajay Prakash, et al., Synthesis, DFT and molecular docking studies in search of antimicrobial activity of (E)-4-((2-(phenylcarbamothioyl)hydrazineylidene) methyl) benzoic acid, J. Mol. Struct. (2023)

12978 Kaliraj Chandran, Azar Zochedh, Asath Bahadur Sultan, Thandavarayan Kathiresan, Observations into quantum simulation, spectroscopy, electronic properties, pharmacokinetics and molecular docking analysis of lawsone against breast cancer, J. Mol. Struct. (2023)

12979 Ying Gao, Nannan Yuan, Baili Zhu, et al., Two new multi-functional coordination polymers exhibiting photochromic behavior and amine-selective sensing capability, Inorg. Chem. Commun. (2023)

12980 Chengmin Gui, Ruisong Zhu, Minghao Song, et al., Ionic liquids for highly efficient methyl chloride capture and dehydration, AIChE J. (2023)

12981 Peng Lu, Mengdie Zhou, Danyu Gu, et al., Long Lifetime Delayed Fluorescent Materials with Water and Temperature Tolerability Based on Charge Separation States, Adv. Opt. Mater. (2023)

12982 Yun-Fan Yan, Qian-You Wang, Meng Cui, et al., Copper Azide-based Complexes without Repulsive Steric Clashes between Azides for Advanced Primary Explosives, Chem. Eng. J., 472, 144982 (2023)

12983 Hongbo Chen, Xiaohong Zhang, Jiaying Li, et al., Discovering Traditional Chinese Medicine (TCM) Formulas for Complex Diseases Based on a Combination of Reverse Systematic Pharmacology and TCM Meridian Tropism Theory: Taking COVID-19 as an Example, ACS Omega (2023)

12984 Wajid Hussain, Muhammad Shahid Iqbal, Muhammad Rashid Bashir, et al., Exploring Nonlinear Optical Properties of Perylene Diimide Derivatives and Biomolecules: A Computational Supramolecular Study, ResearchSquare (2023)

12985 Azka Asif, Muhammad Usman Khan, Junaid Yaqoob, et al., Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens doping: Quantum chemical perspective of novel NLO materials for modern optoelectronic applications, Mater. Sci. Eng. B., 297, 116763 (2023)

12986 Gideon A. Okon, Festus O. Ogungbemiro, Hitler Louis, et al., Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations, Comput. Theor. Chem., 1227, 114250 (2023) (Multiwfn was not properly cited!)

12987 Zhengyi Zhang, Hua Fang, Regulating excited-state intramolecular proton transfer behavior and fluorescent property of 3-thiolflavone by electron-donating ability: A time-dependent density functional theory study, J. Chin. Chem. Soc. (2023)

12988 Tianqi Gao, Yongli Shen, Lin Gu, et al., Surface-strain-enhanced oxygen dissociation on gold catalysts, RSC Adv., 13, 22710 (2023)

12989 Fang Xu, Yujie Zhao, Mei Zhang, et al., Phosphorus-doped Y zeolites for increasing mesopore and Lewis acid in high-efficiency denitrogenation, Res. Chem. Intermed. (2023) (Multiwfn was not properly cited!)

12990 Simin Li, Xiaodan Yan, Jiaqi Tang, et al., Cu26 Nanoclusters with Quintuple Ligand Shells for CO2 Electrocatalytic Reduction, Chem. Mater. (2023)

12991 Ruonan Feng, Lulu Chen, Wanying Li, et al., Activation of persulfate with natural organic acids (ascorbic acid/catechin hydrate) for naproxen degradation in water and soil: Mechanism, pathway, and toxicity assessment, J. Hazard. Mater. (2023) (Multiwfn was not properly cited!)

12992 Al-shimaa S.M. Rady, Nayra A.M. Moussa, Lamiaa A. Mohamed, et al., Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study, Heliyon (2023)

12993 Harshal J. Dongre, Amiya K. Jana, Formulating Noncovalent Interactions for Gas Hydrates with Electrolytes: A New Approach of Stability Analysis, Ind. Eng. Chem. Res. (2023)

12994 Meera Cheviri, Senthilkumar Lakshmipathi, A first-principles study on chemical adsorption of lithium polysulfide molecules: investigating the influence of carbon, boron, and nitrogen vacancies in boron carbon nitride 2D sheets, Appl. Phys. A, 129, 573 (2023)

12995 Samir Manna, Swagata Paul, Wang-Yeuk Kong, et al., Stereodivergent Zweifel Olefination and its Mechanistic Dichotomy, Angew. Chem. (2023)

12996 Longfei Zhang, Ji Liu, Zhen Li, et al., Effects of BTDA Crosslink on DC Surface Discharge Characteristics of EP/glass Composite for Smoothing Reactor, IEEE Transactions on Dielectrics and Electrical Insulation (2023)

12997 Hsin-Yueh Chang, Lien-Chen Fu, He-Shin Huang, et al., Combined experimental and theoretical investigation of the pyrene-based hydrazide-hydrazone phenylboronic acid molecules, Dyes Pigments, 219, 111579 (2023)

12998 Zhixuan Zhong, Guanqun Du, Yilin Wang, Jian Jiang, Phase Behaviors of Dialkyldimethylammonium Bromide Bilayers, Langmuir (2023)

12999 Athulya S. Palakkal, Renjith S. Pillai, Unraveling the Role of Fullerene Encapsulation Driven CO2 Capture in Square Pillared Bio-HOF Under Humid Condition by Advanced Molecular Simulation, Sep. Purif. Technol. (2023)

13000 Akhtam Amonov, Steve Scheiner, Competition between Binding to Various Sites of Substituted Imidazoliums, J. Phys. Chem. A (2023)

13001 Waqar Ali Zahid, Waqas Akram, Muhammad Fiaz Ahmad, et al., Designing of dimethylfluorene-based hole transport materials for high-performance organic/perovskite solar cells, Solar Energy, 262, 111888 (2023) (Multiwfn was not properly cited!)

13002 Hasnain Mehmood, Tashfeen Akhtar, Muhammad Haroon, et al., Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach, Polycycl. Aromat. Comp. (2023)

13003 Zhongyu Wei, Shuo Wang, Qi Xu, et al., Macrophage-Inspired Degradation-Activation System Enables Ultrasensitive Multicolor Detection of Haloacetic Acids via Janus Perovskite Halide Exchange, Anal. Chem. (2023)

13004 Yan Zhang, Hao Lin, Aixin Yu, et al., Migration mechanism of atrazine in the simulated lake icing process at different freezing temperatures based on density function theory, J. Environ. Sci. (2023)

13005 Ruixiang Liu, Chenglin Zhou, Qiuyue Ding, et al., Dual-state emission of D-A-D type benzothiadiazole derivatives for the sensitive detection of amine compounds, Dyes Pigments, 219, 111588 (2023)

13006 Dapeng Liu, Junyao Zhang, Qianqian Shi, et al., Humidity/Oxygen- Insensitive Organic Synaptic Transistors Based on Optical Radical Effect, Adv. Mater. (2023)

13007 Rongji Zhu, Peiling Dai, Jun Yang, et al., Dual-emissive Iridium(III) Complexes as Phosphorescent Probes with Orthogonal Responses to Analyte Binding and Oxygen Quenching, Angew. Chem. (2023)

13008 Rui Chen, Kai Xu, Qiuyue Li, et al., Synthesis and characterization of a new chalcone-based nonlinear optical crystal: BBC, J. Mol. Struct., 1293, 136320 (2023)

13009 Xiaochuan Guo, Haoji Han, Yujing Xing, Guangyou Zhang, An oxazole-derived Schiff base as a multifunctional fluorescence sensor towards Al3+ and Ga3+ in different media, J. Mol. Liq. (2023)

13010 Humera Baig, Amber Iqbal, Alvina Rasool, et al., Synthesis and Photophysical, Electrochemical, and DFT Studies of Piperidyl and Pyrrolidinyl Chalcones, ACS Omega (2023) (Multiwfn was not properly cited!)

13011 Iman Salahshoori, Majid Namayandeh Jorabchi, Somayeh Ghasemi, et al., Assessing cationic dye adsorption mechanisms on MIL-53 (Al) nanostructured MOF materials using quantum chemical and molecular simulations: Toward environmentally sustainable wastewater treatment, J. Water Proc., 55, 104081 (2023)

13012 Chang Liu, Yue Xu, Haikuan Yuan, et al., Solubility determination, dissolution properties and solid transformation of resmetirom (form A) in heptane and seven alcohols, RSC Adv., 13, 22172 (2023)

13013 A. S. Nizovtsev, Optical Spectrum of Tetrafluorosubstituted Zinc Phthalocyanine, J. Struct. Chem., 64, 1228 (2023)

13014 Sinuo Geng, Zhangshan Liu, Huihui Li, et al., Donor–Acceptor Molecules with Locked sp3 Carbon Link for Highly Efficient Near Ultraviolet Organic Light-Emitting Diodes, Adv. Opt. Mater. (2023)

13015 Mantian Li, Ping Lu, Changshen Ye, et al., Amphiphilic heteropolyacid-based sulfonic acid-functionalised ionic liquids as efficient catalysts for biodiesel production, Fuel, 354, 129269 (2023)

13016 R. V. Rumyantsev, G. S. Zabrodina, M. A. Katkova, et al., Study of Intramolecular Interactions in the Polyoxovanadate Cluster [(SO4) ⊂ V16O42]6–, J. Struct. Chem., 64, 1305 (2023)

13017 Andrey S. Smirnov, Eugene A. Katlenok, Alexander S. Mikherdov, et al., Halogen Bonding Involving Isomeric Isocyanide/Nitrile Groups, Preprints (2023)

13018 Shibo Zhang, Hongjin Wu, Li’ao Gao, et al., Atmospheric oxidation of (E)-β-farnesene initiated by hydroxyl radical: New formation mechanism of HOMs, J. Environ. Chem. Eng., 11, 110654 (2023)

13019 Fulin Mao, Weizhong Shi, Hongkun Zhao, et al., Equilibrium solubility, solvation and dissolution thermodynamics, and density functional theory study of albendazole in solutions of acetone/methanol/isopropanol + water, J. Chem. Thermodyn. (2023)

13020 Shuangshuang Ji, Jianfeng Sheng, Shang Gao, et al., Mechanism of photocatalyzed imine conversion: a relayed process of sequential energy transfer, single electron transfer and proton transfer, Org. Chem. Front. (2023)

13021 Diksha Pandey, Amol Verma, Sivaranjana Reddy Vennapusa, Tunable ESIPT pathways in 3-hydroxychromone derivatives, J. Photochem. Photobiol. A, 445, 115039 (2023)

13022 Jinfeng Li, Zhi-Hu Bai, Lan Luo, Bing Yin, Unveiling the correlation between catalytic efficiency and acidity of metal-free catalyst in hydrogenation reaction. A theoretical case study of hydrogenation of ethene catalyzed by superacid arising from superhalogen, Phys. Chem. Chem. Phys. (2023)

13023 Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, et al., Computational Manifestation of Nitro-Substituted Tris(triazole): Understanding the Impact of Isomerism on Performance-Stability Parameters, J. Phys. Chem. A (2023)
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13024 Guo Chen, Caoping Niu, Wenming Xia, et al., Route to Stabilize Cubic Gauche Polynitrogen to Ambient Conditions via Surface Saturation by Hydrogen, Chin. Phys. Lett., 40, 086102 (2023)

13025 D. A. Cherepanov, G. E. Milanovsky, V. A. Nadtochenko, A. Yu. Semenov, Energy Barrier of Photoinduced Charge Separation in the Reaction Centers of Photosystems I and II, Russ. J. Phys. Chem. B, 17, 594 (2023)

13026 Yan Shen, Hongtao Duan, Lu Yuan, et al., Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis, Mol. Diversity (2023) (Multiwfn was not properly cited!)

13027 Xiaoyu Li, Mingkai Yan, Xinyu Wu, et al., Construction and Application of Biobased PDES Ionic Gels with a Soft–Hard Segment, ACS Appl. Polym. Mater. (2023) (Multiwfn was not properly cited!)

13028 L. Li, C.-Y. Ma, Z.-F. Hu, et al., Synthesis, Crystal Structure, Fluorescence Property, and Theoretical Investigation of Counteranion-Introduced Ni(II) Complex with Pyridine-Appended Half-Salamo-Like Ligand, Russ. J. Inorg. Chem. (2023)

13029 Biyu Sun, Xin Ren, Jing Li, Jianing Chen, Fluorescent Origin and Chiral Nature of Möbius Carbon Nanobelts, J. Phys. Chem. C (2023)

13030 Yuyao Yang, Jingsong Liu, Ran-ran Feng, et al., C≡N Stretching Frequency as a Convenient Reporter of Charge Separation in Molecular Systems, J. Phys. Chem. B (2023)

13031 Zhuangzhuang Zhang, Haiqian Zhao, Zhonghua Wang, et al., Strategies for promoting the degradation of phenol by electro-Fenton: Simultaneously promoting the generation and utilization of H2O2, Environ. Res. (2023) (Multiwfn was not properly cited!)

13032 Yu Chen, Hao Jiang, Qilong Peng, et al., Successively separating C3H6 and C2H4 from C2H4/C2H6/C3H6/C3H8 mixture in tandem fixed beds involving two zeolites LTA well-regulated via low transition-metal doping, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

13033 Lei Zhang, Rui Sun, Zhuozhi Wang, Mengfan Yuan, Experimental and DFT research for the effects of sodium on the heterogeneous reaction between NO and semichar derived from O2/CO2 pretreatments, E3S Web of Conferences, 01004 (2023)

13034 Omar H. Abd-Elkader, Mahmoud A.S. Sakr, Mohamed A. Saad, et al., Electronic and gas sensing properties of ultrathin TiO2 quantum dots: A first-principles study, Results Phys., 52, 106804 (2023)

13035 Hanwen Ge, Yaoze Liu, Baoping Zhu, et al., Machine learning prediction of delignification and lignin structure regulation of deep eutectic solvents pretreatment processes, Ind. Crops Prod., 203, 117138 (2023)

13036 Muhammad Khalid, Rabia Maqsood, Iqra Shafiq, et al., Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour, Arab. J. Sci. Eng. (2023)

13037 Tong Meng, Zhen Zhao, Guangyong Li, et al., Molecular Dynamics Study of Silica Nanoparticles and CO2-Switchable Surfactants at an Oil–Water Interface, Langmuir (2023)

13038 Ya-Nan Yuan, Gao-Jie Yan, Zi-Xuan Wang, et al., Inclusion Complexes of Metastable-State Photoacid with High Acidity and Chemical Stability, ChemPhotoChem (2023)

13039 Yao Jie, Wei Zhang, Jing-Yi Guo, et al., Quantifying the Electronic Effect of C4 and C4' Positions of Bipyridine Ligand on Pd(II)/Rh(I)-Catalyzed Conjugate Addition Reaction: A DFT Study, Eur. J. Org. Chem. (2023)

13040 Ziqi Zhao, Jungan Zhang, Yixin Ren, et al., Discovery of 2,4-diphenyl-substituted thiazole derivatives as PRMT1 inhibitors and investigation of their anti-cervical cancer effects, Bioorg. Med. Chem. (2023)

13041 Qiuran Wang, Michael R. Gau, Brian C. Manor, et al., Metallophilic and Inter-Ligand Interactions in Diargentous Compounds Bound by a Geometrically Flexible Macrocycle, Eur. J. Inorg. Chem. (2023)

13042 Ankur Kumar, Siddhartha K. Purkayastha, Ankur K. Guha, et al., Designing Nanoarchitecture of NiCu Dealloyed Nanoparticles on Hierarchical Co Nanosheets for Alkaline Overall Water Splitting at Low Cell Voltage, ACS Catal., 13, 10615 (2023)

13043 Mengjin Zhou, Yanli Zhang, Ke Xue, et al., Separation of fuel additives based on mechanism analysis and thermodynamic phase behavior, Chin. J. Chem. Eng. (2023)

13044 Yunze Zhao, Huifang Xing, Meng Rong, et al., Quantum calculation assisted efficient lithium extraction from unconventional oil and gas field brine by β-diketone synergic system, Desalination (2023)

13045 Jiabao Hu, Shunping Shi, Xia Li, et al., Reaction mechanism of ZrAln (n=1-4) clusters and water molecules: A density functional theory study, Mater. Today Commun. (2023)

13046 Tinghui Wu, Zhigang Fang, Zhiyao Wang, et al., Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study, J. Mol. Model., 29, 269 (2023) (Multiwfn was not properly cited!)

13047 Mei Yang, Kean Chen, Hui Li, et al., Molecular Adsorption-Induced Interfacial Solvation Regulation to Stabilize Graphite Anode in Ethylene Carbonate-Free Electrolytes, Adv. Funct. Mater. (2023)

13048 Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties, J. Mol. Graph. Model., 125, 108580 (2023)

13049 Javedkhan M. Pathan, Tapesh Gautam, Ashish Chalana, et al., Synthesis, crystal structure and hydrogen bonding of a Cp*Rh(III) complex bearing pyridyl azine ligands: a combined experimental and DFT approach, J. Coord. Chem. (2023)

13050 Paras, C. N. Ramachandran, Tuning of the Singlet–Triplet Energy Gap of Donor-Linker-Acceptor Based Thermally Activated Delayed Fluorescent Emitters, J. Fluores. (2023)

13051 Jutao Liu, Shang Wu, Shuaishuai Fu, et al., Acylhydrazone functionalized naphthalene-based self-assembled supramolecular gels for efficient fluorescence detection of Fe3+, Anal. Methods (2023)

13052 Jinyan Chen, Shicheng Xu, Xin Su, et al., Preparation of Random Polymers by Copolymerization of Rigid-Twisted Spirobiindane with Poly(aryl isatin) for High-Performance Anion Exchange Membranes, ACS Appl. Polym. Mater. (2023) (Multiwfn was not properly cited!)

13053 V.S. Jeba Reeda Research Scholar, V. Bena Jothy, Mohd Asif, et al., Synthesis, functional group analysis (experimental and theoretical), Solvent –Solute interactions, structural insights of (E)-3-(4-chloro-3-(trifluoromethyl) phenyl) imino) indolin-2-one - In-vitro Antimicrobial activity, J. Mol. Struct. (2023)

13054 Junaid Yaqoob1, Sobia Tabassum1, Hamad AlMohamadi, et al., Exploring the Second-Order Polarizability of Copper Doped Silicon Carbide Nanocluster: Toward a New NLO Material, Phys. Scripta (2023) (Multiwfn was not properly cited!)

13055 Alexander S. Novikov, Dmitrii S. Bolotin, Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture, ChemRxiv (2023)

13056 M. Lawrence, P. Rajesh, Ahmad Irfan, S. Muthu, Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of 2-Bromo-1H-imidazole-4,5-dicarbonitrile, J. Mol. Liq. (2023)

13057 Rui Gao, Zhen Liu, Zeyu Liu, et al., Open-Cage Fullerene as a Macrocyclic Ligand for Na, Pt, and Rh Metal Complexes, J. Am. Chem. Soc. (2023)

13058 I.K. Petrushenko, K.B. Petrushenko, Insertion of molecular hydrogen into slit-shaped carbon pores: theoretical study, Phys. E (2023)

13059 Luguang Qi, Chang Li, Yunhe Bai, et al., Effect of Functional Group Position in Co-formers and Solvent on Cocrystal Polymorphism/Stoichiomorphism: A Case Study, J. Mol. Liq. (2023)

13060 Ranran Hou, Xing Fan, Haifeng Zhou, et al., Role of Maillard reactions in co-pyrolysis of lignite and spent coffee grounds: Fixation of nitrogen in semicoke and improved adsorption of phenols, J. Anal. Appl. Pyrol., 173, 106106 (2023)

13061 Jie-Yu Yue, Li-Ping Song, Yan-Fei Fan, et al., Thiophene-Containing Covalent Organic Frameworks for Overall Photocatalytic H2O2 Synthesis in Water and Seawater, Angew. Chem. Int. Ed. (2023)

13062 Linjia Li, Rui Zhang, Pan Hou, et al., Boosting Hydrogenation of Graphene Quantum Dot-Modified Photocatalysts: Specific Functionalized Modulation at Active Sites, ACS Catal. (2023) (Multiwfn was not properly cited!)

13603 Jie Guo, Hang Yin, Wentian Zhang, et al., Turn on the luminescence channel by the suppression of conical intersection process for the sulfur-containing hydrogen-bonded molecules, Dyes Pigments (2023)

13064 Fanzhi Meng, Tongyao Ju, Siyu Han, et al., Novel low energy mixed amine biphasic solvent for carbon dioxide capture in biogas upgrading, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

13065 Nargish Sultana, Ankur Kanti Guha, Re-establishing the Lost Covalency of the Inverted Bond in [1.1.1]Propellane, ChemistrySelect (2023)

13066 Xiu-Min Liu, Deng-Xue Ma, Xue-Hai Ju, Solvent-regulated fluorimetric differentiation of Al3+ and Zn2+ using a dual functional sensor based on the photo-induced electron transfer and intramolecular proton transfer mechanism, MRS Commun. (2023)

13067 Chenhua Shu, Min Zhao, Hua Cheng, et al., Desulfurization of diesel via joint adsorption and extraction using a porous liquid derived from ZIF-8 and a phosphonium-type ionic liquid, React. Chem. Eng. (2023)

13068 Yong Nie, Rui Zhang, Sha Li, et al., Removal of Microcystis aeruginosa and its extracellular organic matters by using covalently bonded coagulant: An alternative choice in enhanced coagulation for algae-polluted water treatment, J. Clean. Prod., 419, 138337 (2023) (Multiwfn was not properly cited!)

13069 Amlan J. Kalita, Ankur K. Guha, Nature of Chemical Bond in BeF− Anion: A Charge Shift Bond From Electron Density Signatures, ChemistrySelect (2023)

13070 Rie Yoshimoto, Attila Taborosi, Qiyuan He, et al., Theoretical Investigations of Palladium-Catalyzed [3+2] Annulation via Benzylic and meta C−H Bond Activation, Chem. Asian J. (2023)

13071 Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M Oliva, Theoretical study of the reaction of borata derivatives of benzene, anthracene and pentacene with CO2, Phys. Chem. Chem. Phys. (2023)

13072 Sotoodeh Bagheri, Mona Vasfi, Hamid Reza Masoodi, Computational analyses of cooperativity between pnicogen and halogen bonds in H2FP:pyrimidine: ClF complex, Struct. Chem. (2023)

13073 Daniel Ejarque, Teresa Calvetb, Mercè Font-Bardiac, Josefina Pons, Virtual assessment achieved two binary cocrystals based on a liquid and a solid pyridine derivative with modulated thermal stabilities, CrystEngComm (2023)

13074 K. Parveen Begaum, T. Prabhu, S. Kaleeswaran, Shine Kadaikunnan, et al., Synthesis, crystal structure, Static and dynamic properties, molecular structure, reactive sites, wavefunction and molecular docking of 1-(3-((4-(diethylamino)-2-hydroxybenzylidene)amino)phenyl)ethan-1-one, J. Mol. Struct. (2023)

13075 Alexander A. Korlyukov, Petr A. Buikin, Pavel V. Dorovatovskii, Anna V. Vologzhanina, Synthesis, NoSpherA2 refinement, and noncovalent bonding of abiraterone bromide monohydrate, Struct. Chem. (2023)

13076 Shicheng Yuan, Hui Hu, Hao Huang, et al., Research on the reaction path of chlorobenzene oxidation by electrochemical-sodium persulfate system, J. Clean. Prod. (2023)

13077 Xueliang Shi, Peipei Liu, Meng-Xiang Wu, et al., Facile Wet Chemical Synthesis of Dimeric Triangulene Derivatives through Intramolecular Radical-Radical Coupling, ResearchSquare (2023)

13078 Nesrin Şener, M. Serdar Çavuş, Benzotiyazolden Elde Edilen Bazı Azo Boyarmaddelerin Sentezi ve Yoğunluk Fonksiyonel Teorisi ile Analizi, Süleyman Demirel University Faculty of Arts and Sciences Journal of Science, 18, 181 (2023)

13079 Azar Gharebaghi, Abbas Heshmati Jannat Magham, Leila Hokmabadi, The methylene blue and phenol red photocatalytic degradation study by cyclodextrin-ZnO nanostructures, ResearchSquare (2023)

13080 Yue Hu, Shasha Chen, Shasha Ye, et al., The role of trifluoroacetic acid in new particle formation from methanesulfonic acid-methylamine, Atmosph. Environ. (2023)

13081 Kaiqiang Huang, Ronghao Liu, Xiaoxia Liu, et al., Simultaneous leaching and separating of palladium from spent palladium catalyst by tribromide ionic liquids as non-volatile oxidizing solvents, J. Mol. Liq. (2023)

13082 Souad A. El-Metwally, Hazem Elkady, Mohamed Hagras, et al., Design, synthesis, anti-proliferative evaluation, docking, and MD simulation studies of new thieno[2,3-d]pyrimidines targeting VEGFR-2, RSC Adv., 13, 23365 (2023) (Multiwfn was not properly cited!)

13083 Rodrigo Borges da Silva, Felipe Lange Coelho, Henrique de Castro Silva Junior, et al., Organosulfur and Organoselenium Functionalized Benzimidazo[1,2-a]quinolines: From Experimental and Theoretical Photophysics to All-Solution-Processed OLEDs, J. Fluores. (2023)

13084 Chao Sun, Yajuan Qu, Yasen Dai, et al., Comparative study on ionic liquids and deep eutectic solvents in the separation of fuel additive isopropyl alcohol and ethyl acetate by the experimental study and molecular simulation, Fuel, 354, 129397 (2023)

13085 N. Elangovan, P. Pandian, A. Kasthuri, et al., Structural, electronic features, photoluminescence property, antimicrobial activity and spectral properties of 5-bromosalicylaldehyde derivative, J. Mol. Struct. (2023) (Multiwfn was not properly cited!)

13086 Qiqi Guo, Yizhi Chen, Peng Zhang, et al., The Effects of Structural Variations in Neutral Phosphorus Extractants on UO22+ Extraction Behavior and Radiation Stability: Experimental and Theoretical Insights, J. Mol. Liq. (2023)

13087 Yanli Pi, Cailong Zhou, Lingzhao Kong, et al., Theoretical insight into dimethyl carbonate carboxymethylation of alcohols assisted by Lewis acid proton carrier catalyst FeCl3, Chem. Phys., 574, 112044 (2023)

13088 Xin He, Tian Lu, Chunying Rong, et al., Topological analysis of information-theoretic quantities in density functional theory, J. Chem. Phys. (2023)

13089 Li Yan-mei, Li Cun-hong, Hu Peng, et al., Identification of CH3F, CH3Cl, and CH3Br molecules by boron phosphide nanosheets: a DFT study, Mol. Phys. (2023) (Multiwfn was not properly cited!)

13090 Xiao Li, Hua-Min Xiao, Juan Wang, et al., Metal doping fabricated heterobimetallic nickel-zinc composites and its performance-enhancing sensitivity towards nitrogen dioxide, Coll. Surf. A, 676, 132203 (2023) (Multiwfn was not properly cited!)

13091 F. M. Mustafa, Mahmoud K. Abdel Latif, Ahmed A. Abdel Khalek, Theoretical investigation on the influence of electron-accepting substitutions in modulating the optoelectronic properties of dye-sensitized solar cells, Mol. Phys. (2023) (Multiwfn was not properly cited!)

13092 Sumit Kumar Panja, Sumit Kumar, Anas D. Fazal, Sayantan Bera, Molecular aggregation kinetics of Heteropolyene: An Experimental, topological and solvation dynamics studies, J. Photochem. Photobiol. A, 445, 115084 (2023)

13093 Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, et al., Quantum mechanical assessment on the optical properties of capsanthin conformers, J. Comput. Chem. (2023)

13094 JiaHui Gao, Yanfei Hu, Qingyang Li, et al., Structural evolution, charge transfer and bonding properties of medium-sized atomic rubidium-doped boron clusters, New J. Chem. (2023)

13095 Yuxian Lai, Zhiying Li, Yimei Zhang, et al., Efficient adsorption of bisphenol A by metal-organic frameworks-derived N-doped carbon nanoflakes: adsorption performance and mechanism investigation, Sep. Purif. Technol. (2023)

13096 Tong Li, Xinao Li, Wei He, et al., Environment-friendly and high-performance azo dye substitutes for enhanced optical characteristics and color fastness: Design and screening, risk assessment and mechanism analysis, J. Environ. Chem. Eng., 11, 110726 (2023)

13097 Huchuan Yan, Cui Lai, Shiyu Liu, et al., Insight into the selective oxidation behavior of organic pollutants via Ni-N4-C mediated electron transfer pathway, Chem. Eng. J. (2023)

13098 Tomáš Šilha, Radovan Herchel, Ivan Nemec, Mn(III)–Salen Complexes with Metallophilic Interactions, Crystals, 13, 1217 (2023) (Multiwfn was not properly cited!)

13099 Bing Wang, RuiQing Zhang, HuiYong Chen, et al., Construction of supramolecular S-scheme heterojunctions assisted by hydrogen bond subtle-tuning actuates highly efficient photocatalytic oxidation, Chem. Eng. J., 473, 145290 (2023)

13100 Yathreb Oueslati, Youness El Bakri, Arto Valkonen, et al., Synthesis, X-ray Crystallography, spectroscopic Analysis, DFT Calculations, Hirshfeld surface Analysis, and evaluation of Electric, Dielectric, and cytotoxic properties of a new hybrid compound (C4H12N)4(H3P2O7)2H2P2O7·2H2O, Inorg. Chem. Commun., 156, 111185 (2023) (Multiwfn was not properly cited!)

13101 Fangkun Wang, Yuxiang Bu, A Ground-State Dual-Descriptor Strategy for Screening Efficient Singlet Fission Systems, J. Phys. Chem. Lett., 14, 7198 (2023)

13102 Nupur Goswami, Nikunj Kumar, Sukdev Bag, et al., Deciphering the Mechanistic Insights of Temporary Directing-Group-Assisted meta-Alkenylation of Complex Biaryl Systems, ACS Catal., 13, 11091 (2023)

13103 Omar H. Abd-Elkader, Hazem Abdelsalam, Mahmoud A. S. Sakr, et al., Electronic and Optical Properties of Finite Gallium Sulfide Nano Ribbons: A First-Principles Study, Crystals, 13, 1215 (2023)

13104 Xiaohu Zhou, Ende Huang, Licheng Zhong, et al., Vibrational spectroscopy of neutral and cationic 2-Methoxyethanol, J. Mol. Struct., 1294, 136389 (2023)

13105 Ge Gao, Bin Xu, Xiaoyi Gao, et al., New insights into the structure-activity relationship for CO2 capture by tertiary amines from the experimental and quantum chemical calculation perspectives, Chem. Eng. J. (2023)

13106 Feride Akman, Effect of solvents on intra- and inter-molecular interactions of oligothiophenes, J. Mol. Model., 29, 276 (2023)

13107 Chunchao Wang, Chao Fan, Zhen Zhang, et al., Synthesis, crystal structure, spectral analysis, DFT calculations, docking studies, in vitro biological activity evaluation and in silico drug-likeness prediction of a novel L-xylose derivative, J. Mol. Struct., 1294, 136362 (2023) (Multiwfn was not properly cited!)

13108 Mayank Khera, Anchal, Neetu Goel, Ligand and Substituent Effect on Regium−π Bonding in Cu and Ag π-Conjugated Complexes: A Density Functional Study, J. Phys. Chem. A (2023)

13109 Yi Lian, Lidan Xiao, Lulu Li, et al., Excited dipole bound electronic states of potassium iodide anions: A theoretical perspective, AIP Adv., 13, 085208 (2023)

13110 Jie Liu, Dawei Xu, Qian liu, et al., Structural evolution of carbon foam and its effect on polypyrrole/carbon foam composite electrodes in supercapacitors, Compos. Part A (2023)

13111 Zhouyan Li, Lehui Ren, Xueye Wang, et al., Anaerobic hydrolysis of recalcitrant tetramethylammonium from semiconductor wastewater: Performance and mechanisms, J. Hazard. Mater., 459, 132239 (2023) (Multiwfn was not properly cited!)

13112 Sehrish Sarfaraz, Muhammad Yar, Ahmed Lakhani, et al., Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: A DFT study, Mater. Sci. Semicond. Proc., 167, 107785 (2023)

13113 Qingfang Mu, Huanling Liu, Yuzhi Song, et al., Theoretical exploration of bromine substitution effect and hydrostatic pressure responsive mechanism for room temperature phosphorescence, Phys. Chem. Chem. Phys. (2023)

13114 Xu-Hui Yue, Xiang-Wen Zhang, Hui-Min He, et al., Synthesis, chemical bonding and reactivity of new medium-sized polyarsenides, Chin. Chem. Lett. (2023)

13115 Zhen Gong, Rui Wang, Famin Yu, et al., High-energy nitrogen rings stabilized by superatom properties, Arxiv (2023)

13116 Yameng Hou, Sijin Zhou, Xingshi Xu, et al., Selective Confinement of Potassium, Rubidium, or Caesium Ions in a Non-covalent Hydroxyproline Octamer Cage Stabilized by Cis-hydroxyl Locks, Phys. Chem. Chem. Phys. (2023)

13117 Valentine G. Nenajdenko, Anna A. Kazakova, Alexander S. Novikov, et al., Copper-Catalyzed Reaction of N-Monosubstituted Hydrazones with CBr4: Unexpected Fragmentation and Mechanistic Study, Catalysts, 13, 1194 (2023)

13118 Xiao Xu, Hu Chen, Zhenwen Zhao, et al., Engineering Radioactive Microspheres for Intra-Arterial Brachytherapy Using Radiation-Induced Graft Polymerization, Adv. Funct. Mater. (2023)

13119 Shi-Xiong Li, Yue-Ju Yang, De-Liang Chen, et al., Structural Evolution and Electronic Properties of Two Sulfur Atom-Doped Boron Clusters, ACS Omega (2023)

13120 Li Tong, Li-Li Man, Xun Li, Wen-Kui Dong, Two novel quinoline-decorated half-salamo-type Co(II) complexes: Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculation and fluorescence properties, J. Mol. Struct. (2023)

13121 Yuxuan Zhang, Bin Chen, Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory, Struct. Chem. (2023)

13122 Hongyan Mu, Dan Li, Jiaan Gao, et al., Achieving the cooperative and stepwise regulation of ESIDPT process in AFBD by introducing different electronic groups, J. Mol. Struct. (2023)

13123 Jingyi Xu, Yu Dai, Jinyuan Zhang, et al., Concerted Intramolecular and Intermolecular Charge Transfer for High-Efficiency Near-Infrared Thermally Activated Delayed Fluorescent Materials Approaching 900 nm, Adv. Opt. Mater. (2023)

13124 Mingzu Liu, Xiuxiu Zhao, Zefeng Ma, et al., An alkylation route for developing novel liquid aviation fuels from α-pinene and mixed isobutane/isobutene, Chem. Eng. Sci. (2023)

13125 Guoao Li, Zhenxing Li, Liuzhou Gao, et al., Combined Molecular Dynamics and Coordinate Driving Method for Automatically Searching Complicated Reaction Pathways, Phys. Chem. Chem. Phys. (2023)

13126 G.S. Gopika Krishnan, P.C. Sumayya, K. Muraleedharan, Theoretical investigation on the structural properties, scavenging mechanism and toxicological profile of Nymphaeol C, a flavanone in Macaranga Tanarius, Comput. Theor. Chem. (2023)

13127 Priya Rani, Sunita Srivastava, Systematic Engineering of Properties of Graphene Quantum Dots by Aryl Amines, ResearchSquare (2023)

13128 Haiyang Wu, Xuan He, Xing Du, et al., The Linkage-Moderated Covalent Organic Frameworks with -C=N- and -N=N- on Charge Transfer Kinetics Towards the Robust Photocatalytic Hydrogen Activity, Small (2023)

13129 Kevin Basemann, Jennifer J. Becker, Theresa L. Windus, Michel R. Gagné, Electronic Rearrangement in Steps of Reductive Elimination of Polar Electrophiles Leads to Refinement of Redox Events, Organometallics (2023)

13130 Min Zhang, Rui-Nan Yuan, Yan-Bo Wu, et al., [Cs©C18]+ and [Na©C14]+: perfect planar alkaline-metal-centered polyynic cyclo[n]carbon complexes with record coordination numbers, RSC Adv., 13, 23984 (2023)

13131 Lin An, Ruiqiang Su, Yali Sun, et al., Towards red thermally activated delayed fluorescence emitter: Molecular design and property prediction of phenothiazine-triphenyltriazine derivative, Comput. Theor. Chem. (2023)

13132 Jie Wen, Hongwei Fu, Dianwei Zhang, et al., Nonfluorinated Antisolvents for Ultrastable Potassium-Ion Batteries, ACS Nano (2023) (Multiwfn was not properly cited!)

13133 Tianhang Song, Huilong Liu, Jun Ren, Zhongwen Wang, Achieving TADF and RTP with Stimulus-Responsiveness and Tunability from Phenothiazine-Based Donor−Acceptor Molecules, Adv. Opt. Mater. (2023)

13134 Junyan Wei, Shengnan Zhang, Ruixue Guo, et al., Transformation behavior of the ultraviolet absorbent 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenol (UV328) in polyethylene plastic under chlorination, J. Environ. Chem., 11, 110759 (2023)

13135 İsmaıl Yılmaz, Synthesis of a new μ-chlorido-bridged tetra-nuclear copper(II) complex containing 2,3,5,6-tetra(2-pyridyl)pyrazine (tppz), chlorido and perchlorato ligands: non-planar central pyrazine rings, J. Coord. Chem. (2023)

13136 Y. Zhang, L.-C. Feng, X.-X. Li, W.-K. Dong, Synthesis, Crystal Structure, and Theoretical Calculations of a μ-Dichloro-Bridged Tetranuclear Cu(II) Bis(salamo)-Type Complex, Russ. J. Gen. Chem., 93, 1486 (2023)

13137 Jianlin Yan, Xinnong Li, Miaomiao Meng, et al., Mechanistic Investigation of Isobutanol/Isobutyl Acetate Separation by Extraction Using Low-Transition Temperature Mixtures, Ind. Eng. Chem. Res. (2023)

13138 Xudong Tang, Yani Liu, Mingyang Li, Wangyang Ding, et al., Calculation of excited states of monolayer TPPA-COF based on First-principles, Phys. Chem. Chem. Phys. (2023)

13139 Xiaoyang Wang, Huajie Yu, Qiuhong Li, et al., Development of a fluorescent sensor based on TPE-Fc and GSH-AuNCs for the detection of organophosphorus pesticide residues in vegetables, Food Chem., 431, 137067 (2023)

13140 Congcong Huang, Chuanqi Zhao, Qingqing Deng, et al., Hydrogen-bonded organic framework-based bioorthogonal catalysis prevents drug metabolic inactivation, Nat. Catal. (2023)

13141 Fenglei Zhang, Lei Zhang, Xiaoxuan Guo, et al., Study on curing kinetics of epoxy system and DFT simulation, J. Therm. Anal. Calorim. (2023)

13142 Juan Ye, Yilu Luo, Gailing Huang, Yang Wang, Elucidating the mechanism and regioselectivity of phosphine-catalyzed transformation of MBH carbonate, New J. Chem. (2023)

13143 Yating Yang, Youshi Lan, Qian Liu, et al., A computational study on the coordination modes and electron absorption spectra of the complexes U(IV) with N,N,N′,N′-tetramethyl-diglycolamide and anions, RSC Adv., 13, 23947 (2023)

13144 Jiaan Gao, Hongyan Mu, Qi Zhen, et al., Accelerating the concerted double proton transfer process of 2,2′-bipyridine-3,3′-diol-5,5′-dicarboxylate acid ethyl ester (BPDC) molecule by centrosymmetric dual intermolecular hydrogen bonds, J. Mol. Struct. (2023)

13145 Xiaofeng Xie, Hao Chen, Xudong Liu, et al., Synergy of Copper Vacancies and Amorphous Regions in Copper Sulfides Enables Superior Capacity for Hg0 Adsorption, J. Hazard. Mater. (2023)

13146 Xianpeng Zhang, Shuang Shen, Xinling Liu, et al., Zn2+-Induced aggregation of a water-soluble iridium complex enhances aggregation-induced emission for intracellular Zn2+ imaging, Sens. Actuat. B, 394, 134457 (2023)

13147 Design, Synthesis and Characterization of Ferrocene Containing Aromatic Foldamers & Synthesis and Study of Novel Indole Based Chalcones for Anti-cancer Activities, dissertation of Université catholique de Louvain (2023)

13148 Vinicus Matos, Ana Julia Zimmermann Londero, Maximilian Roca Jungfer, et al., The Unique Ambiphilicity of Tellurium in the [MesitylTe(I)(I2)(I3)]- Anion, Eur. J. Inorg. Chem. 2023, e202300478,

13149 Yue Wu, Yiran Ren, Xiaoxuan Zeng, et al., Enhancing tetraphenylethene cyclization as photoswitch, Smart Molecules (2023) (Multiwfn was not properly cited!)

13150 Praveen K. Selvakumar, Jacob W. Martin, Mauricio D. Lorenzo, et al., Role of π-Radical Localization on Thermally Stable Cross-Links Between Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. A (2023)

13151 Farrah Cañavera-Buelvas, María Ospina-Castro, Néstor Cubillán, Insights into Unconventional Intramolecular CH⋅⋅⋅CO Interaction in Os3(CO)9(μ-H)2(μ3-η1: η1: η2-C16H8) Crystal: A QTAIM, NCI, and NBO Exploration, ChemistrySelect (2023)

13152 Tengfei Ren, Changpei Ouyang, Zuoyong Zhou, et al., Mn-doped Carbon-Al2SiO5 Fibers Enable Catalytic Ozonation for Wastewater Treatment: Interface Modulation and Mass Transfer Enhancement, J. Hazard. Mater. (2023) (Multiwfn was not properly cited!)

13153 Tianbao Hu, Chen Zhao, Yan Zhang, et al., Enantioconvergent construction of stereogenic silicon via Lewis base-catalyzed dynamic kinetic silyletherification of racemic chlorosilanes, Nat. Commun., 14, 4900 (2023) (Multiwfn was not properly cited!)

13154 Xiaojiao Gu, Peng Jin, Alkali-metal coating: an effective method to inject electrons into cage molecules, and achieve direct metal-metal bonds and spherical aromaticity for endohedral metallofullerenes, Inorg. Chem. Front. (2023)

13155 Lingyun Fei, Xin Ma, Hongyu Sun, et al., Understanding adsorption mechanism of a novel “Y” structure carboxylate-hydroxamate surfactant towards rhodochrosite, Miner. Eng., 203, 108310 (2023)

13156 Chang Li, Yushuang Xu, Wenjun Deng, et al., Hybrid-ion strategy enables ultra-long life aqueous iron-organic batteries, J. Power Sources, 581, 233506 (2023)

13157 Mariam K. Al-Khafaji, Ahmed Al-Yasari, Adnan I. Mohammed, A Theoretical Molecular Design of Acridine/Anthracene-Polyoxometalate Hybrid Materials for Enhanced Dye-Sensitized Solar Cells Performance, ChemistrySelect (2023)

13158 Ben-Chao Zhu, Chun-Jing Liu, Ping-Ji Deng, et al., DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters, Results Phys. (2023)

13159 Yulia N. Toikka, Rosa M. Gomila, Antonio Frontera, et al., Push-Pull and Conventional Nitriles as Halogen Bond Acceptors in their Cocrystals with Iodo-substituted Perfluorobenzenes, ChemRxiv (2023)

13160 Muhammad Khalid, Iqra Shafiq, Suvash Chandra Ojha, et al., Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior, J. Photochem. Photobiol. A, 445, 115091 (2023)

13161 Maksim Y. Livshits, Nikki J. Wolford, Jenny K. Banh, et al., Exploring Differences in Lanthanide Excited State Reactivity Using a Simple Example: The Photophysics of La and Ce Thenoyltrifluoroacetone Complexes, Inorg. Chem. (2023)

13162 Shuwen Chen, Jun Zhu, Probing Near-infrared Absorbance of E and Z Diazene Isomers via Antiaromaticity, J. Org. Chem. (2023)

13163 Faraz Ghous, Sonam Rai, Saurabh Kumar, Monisha Banerjee, Abha Bishnoi, Synthesis, in-Silico investigations, molecular docking, ADMET, and anti-lung cancer activity studies of 1,2,4,5-tetraazaspiro [5.5] undecane-3-thione, Chem. Phys. (2023)

13164 Amanda Eugênio de Castro, Evanise Silva Penido, Thamiris Ferreira de Souza, et al., Biochars from modified sugarcane bagasse for manganese removal from mining effluents, J. Environ. Chem. Eng. (2023)

13165 Jian Gao, Zhengning Xu, Runlong Cai, et al., Molecular identification of organic acid molecules from α-pinene ozonolysis, Atmosph. Environ. (2023)

13166 Li Tong, Lu-Lu Gan, Hai-Wei Zhang, et al., Synthesis, structure, theoretical studies, and properties of dinuclear Cu(II) and novel trinuclear Co(II) complexes with a more flexible 3-MeOsalamo-like ligand, J. Mol. Struct., 1294, 136465 (2023)

13167 Transformation of organic afterglow mechanism from room-temperature phosphorescence to thermally-activated delayed fluorescence in intramolecular charge transfer systems, Dyes Pigments (2023) (Multiwfn was not properly cited!)

13168 Depeng Li, Qingqing, Xiaoyun Hu, et al., Reversible and irreversible stimuli-responsive chromism of a square-planar platinum(II) salt, RSC Adv., 13, 24878 (2023)

13169 Dona Benny, Johanan Christian Prasana, Jamal M. Khaled, et al., Experimental, Computational investigations and biological evaluation on 1-(3-Acetamidophenyl)-5-mercaptotetrazole- Cytotoxicity MTT assay, J. Mol. Liq. (2023)

13170 Bo Li, Tiejun Xiao, Feng Long Gu, et al., Torsion Angles between Donor and Acceptor Moieties as a Descriptor for Designing Nonlinear Optics and Thermally Activated Delayed Fluorescence Materials, J. Phys. Chem. A (2023)

13171 Akhtam Amonov, Steve Scheiner, Heavy Pnicogen Atoms as Electron Donors in Sigma-Hole Bonds, Phys. Chem. Chem. Phys. (2023)

13172 Elambalassery G. Jayasree, Chinthu Sukumar, et al., Strained thiacyclophanes: Reducing properties and gauge of transannular interactions, J. Mol. Graph. Model., 125, 108607 (2023)

13173 Bin Yang, Xiangdong Ding, Jingkang Li, et al., Dihydroxanthene-derived fluorescent probe with near-infrared excitation and emission maxima for detecting human carboxylesterase-2 and bioimaging, Sens. Actuat. B (2023)

13174 Yen-Ting Chen, Yen-Yu Chen, Yu-Ying Lai, Yen-Ju Cheng, Synthesis and theoretical investigation of phenanthrodithiophene diimide, Arkivoc, 2023, 202311992

13175 Luis Leyva-Parra, Ricardo Pino Rios, Why is the ground state of m-benzoquinone triplet? New J. Chem. (2023)

13176 Jiaqi Meng, Xueyan Zhang, Guang Yang, et al., Porous cyclopentadiene unit-incorporated graphitic carbon nitride nanosheets for efficient photocatalytic oxidation of recalcitrant organic micropollutants in wastewater, J. Hazard. Mater. (2023) (Multiwfn was not properly cited!)

13177 Hassan Chataoui, Ayoub Abdelkader Mekkaoui, Hamid Elmouli, et al., A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide, J. Mol. Model., 29, 288 (2023)

13178 Jing Xu, Xiaoyue Wang, Song Li, et al., Mechanically Ultra-Robust Elastomers Integrating Self-Healing and Recycling Properties Enable Information Encryption and Hierarchical Decryption, ACS Appl. Mater. Interfaces (2023)

13179 Muhammad Nouman, Areeba Asif, Javed Iqbal, et al., Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials, Struct. Chem. (2023)

13180 Atyeh Rahmanzadeh, Mahyar Rezvani, Masoud Darvish Ganji, Masoud Tale Moghim, Corrosion protection performance of Laurhydrazide N′-propan-3-one (LHP) adsorbed on zinc surface: A DFT-MD simulation investigation, Mater. Today Commun., 36, 106946 (2023)

13181 Terkumbur E. Gber, Christopher A. Agida, Hitler Louis, et al., Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study, Talanta Open (2023)

13182 Yushuang Chen, Rui Shi, Yafei Hu, et al., Alkali-thermal activated persulfate treatment of tetrabromobisphenol a in soil: Parameter optimization, mechanism, degradation pathway and toxicity evaluation, Sci. Total. Environ. (2023)

13183 Yang Wu, Lang Chen, Pengliang Sun, et al., Heterogeneous catalytic reactions of in-situ generated bromide ions via hydrodehalogenation of tetrabromobisphenol A in advanced oxidation processes over palladium nanoparticles, Appl. Catal. B (2023) (Multiwfn was not properly cited!)

13184 Xiaoyu Wang, Kai Ma, Zhechun Zhao, et al., Excess Properties, Computational Chemistry, and Spectral Analysis of [Diethanolamine + Alcohols (Ethanol, n-Propanol, or n-Butanol)] Ion-Like Liquids, J. Chem. Eng. Data (2023)

13185 Antônio S. N. Aguiar, João P. M. Rodrigues, Leonardo L. Borges, et al., Methoxylated Quinoline-Chalcones with Potential Pesticidal Activity: From Synthesis to Supramolecular Framework, J. Braz. Chem. Soc. (2023)

13186 Xianyong Hong, Mingxing Shi, Zhoutian Ding, et al., Revealing the Mechanism of Glutamic Acid-Functionalized Layered Double Hydroxides and its Removal Mechanism for Cr(VI) from Microscopic and Macroscopic Perspectives, Phys. Chem. Chem. Phys. (2023)

13187 V. N. Vijayakumar, S. Sundaram, T. Chitravel, V. Balasubramanian, Hydrogen bond ferroelectric liquid crystal for tripartite temperature sensor: Experimental and computational (DFT) studies, Int. J. Mod. Phys. B (2023)

13188 Shouqiang Wu, Yiying Zhang, An Yong Li, Theoretical insight on Cm(III) and Eu(III) competing with Am(III) for binding to N-donor extractants with different dentate numbers, Int. J. Quantum Chem. (2023)

13189 Nan Li, Shengfu Yang, Kan Zhang, et al., Thiophene-Rich Benzoxazines with an Amide Moiety: Integration of Structural and Hydrogen Bonding Influence on the Polymerization Mechanism by Experimental and Computational Studies, Macromolecules (2023) (Multiwfn was not properly cited!)

13190 Jing Zhang, Chao Shan, Weiming Zhang, Bingcai Pan, In situ ligand-modulated activation of inert Ce(III/IV) into ozonation catalyst for efficient water treatment, PNAS (2023)

13191 Behzad Khalili, Mehdi Sheykhan, Marziye Ali Jan Pour, Khatereh Ghauri, Dose alkyl chain unsaturation could affect tunability of the aryl alkyl imidazolium-based ion pairs? Int. J. Quantum Chem. (2023)

13192 Ziyue Zhou, Yu Cao, Kai Zong, Dongshun Deng, Efficient absorption of low pressure NH3 by non-ionic phenol-based deep eutectic solvents with multiple acidic sites, J. Mol. Liq., 389, 122874 (2023)

13193 Phillip Damien E. Arche, Shubham Chatterjee, Md Muktadir Talukder, et al., Regioselective Direct C–H Bond Heteroarylation of Thiazoles Enabled by an Iminopyridine-Based α-Diimine Nickel(II) Complex Evaluated by DFT Studies, J. Org. Chem. (2023)

13194 Yuan Zhang, Yong-Qing Qiu, Yuan-Yuan Zhao, et al., Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′-bipyridyl-embedded cycloparaphenylenes ligands exhibiting ultrahigh third-order nonlinear optical performance, Int. J. Quantum Chem. (2023)

13195 Yu Chen, Lichun Sun, Mengtao Sun, Youjin Zheng, Carbon nanobelts with zigzag and armchair edge and interlocked carbon nanobelts for chirality, Spectrochim. Acta A, 304, 123286 (2023)

13196 Jiahui Wu, Longhua Xu, Donghui Wang, et al., Selective adsorption of 1-hydroxyethylidene-1,1-diphosphonic acid on calcite surface in smithsonite flotation system, Miner. Eng., 203, 108326 (2023)

13197 Jinghua Tan, Fengyun Xie, Jie Huang, et al., Enhanced blackness and solubility of polyimide via introducing propeller-shaped chromophore, React. Funct. Polym. (2023)

13198 Yusuke Masuda, Daichi Ikeshita, Kosuke Higashida, et al., Photocatalytic 1,2-Phosphorus-Migrative [3 + 2] Cycloaddition of Tri(t-butyl)phosphine with Terminal Alkynes, J. Am. Chem. Soc. (2023)

13199 R. Kacimi, E. Tanıs, A. Azaid, Y. Khaddam, et al., Benzodithiophene-based Acceptor-Donor-Acceptor-type compounds for highly efficient organic photovoltaic cells, Chem. Phys. Lett. (2023)

13200 Mohammed A. Assiri, Farhan Munir, Muhammad Tahir Waseem, et al., Restricted intramolecular vibrations assisted enhanced fluorescence emission response of probe: A new experimental and theoretical approach for the detection of hydrogen peroxide, Microchem. J., 193, 109220 (2023)

13201 Lei Zhang, Yongxin Chen, Rui Sun, et al., Investigation of the synergistic effect of O2/H2O pretreatment and Na addition on the NO-semichar reaction, Fuel, 356, 129515 (2024)

13202 Wen-bo Liu, Ping-yao Gan, Xiao Huang, et al., A Potential Nonlinear Optical Material for Crown-Porphyrin Complexes: Alkali Metal Doping and Transition Metal Introducing, J. Mol. Liq. (2023)

13203 Anbumani Velmurugan Ilavarasi, Francisxavier Paularokiadoss, L. Mary Novena, et a., Understanding the Electronic Structure of the Alkaloid in Scorpion Venom (ASV) Through Drug Adsorption and Molecular Docking Studies on COVID-19 Proteins, Chem. Phys. Impact (2023)

13204 Gaofei Yan, Jing Chen, Shufang Luo, et al., Identification of novel carbonic anhydrase II receptor-targeting drugs for treating myocardial infarction through the mechanism of Xue-Fu-Zhu-Yu decoction, J. Biomol. Struct. Dyn. (2023)

13205 Gonzalo Escobar, Ricardo Venegas, Ingrid Ponce, et al., Elucidating the electronic synergetic effects in heteroatomic doped FeN4-C-N-R (R= -F, -Cl, -Br) oxygen reduction catalysts, Electrochim. Acta, 466, 143060 (2023)

13206 Tian-Ming Lv, Jin-Ling Han, Qiu-Lin Yan, et al., Discovery of the Caged-Vibsane Norditerpenoids with Unprecedented Chemical Architectures and Exploration of Their Various Acid Tolerances, J. Org. Chem. (2023)

13207 A. Ram Kumar, S. Selvaraj, Mohammad Azam, G.P. Sheeja Mol, et al., Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent, ACS Omega (2023)

13208 Anas Ouled Aitouna, Ali Barhoumi, Habib El Alaoui El Abdallaoui, et al., Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane, J. Mol. Model., 29, 280 (2023)

13209 Shaoyan Lv, Jing Zhang, Qian Yu, Chun Liu, Vibrational spectroscopy and density functional theory study of sulfamethoxazole, J. Atom. Mol. Phys. (2024)

13210 M. Neela, B. Premalatha, P. Punitha, T.C. Sabari Girisun, Synthesis, Structural, Third-order Nonlinear Optical Properties and Hirshfeld Surface Analysis of 1-((E)-(4-chlorophenylimino)methyl)naphthalen-2-ol, Optik (2023) (Multiwfn was not properly cited!)

13211 Arun Kumar, Arun Nanda, Similar but Not Same: Impact of Structurally Similar Coformers on Co-crystallization with Telmisartan, J. Pharm. Innov. (2023)

13212 Xianwu Jing, Li Zhou, Youquan Liu, et al., Molecular Dynamics Simulation of CO2 Hydrate Growth in NaCl Aqueous Solution, SPE Prod & Oper, 38, 471 (2023)

13213 Dongshuai Hou, Meng Wang, Huiwen Sun, et al., Structural deterioration of calcium aluminosilicate hydrate by sulfate attack: Atomic processes of Al-Si chain breaking, Construct. Build. Mater., 401, 132867 (2023)

13214 Guoyun Meng, Jianping Zhou, Tianyu Huang, et al., B-N/B-O Contained Heterocycles as Fusion Locker in Multi-Resonance Frameworks towards Highly-efficient and Stable Ultra-Narrowband Emission, Angew. Chem. Int. Ed. (2023)

13215 Wenxing Mi, Tianruo Shen, Xiaowei Guo, et al., Ratiometric quantification and visual detection of sulfur dioxide residues using a coumarin-derived fluorescent probe, Sens. Actuat. B (2023) (Multiwfn was not properly cited!)

13216 Chong Liang, Wei Zhao, Xutang Liu, et al., Systematic separation of carboxylic acids from H8[PMo7V5O40]-catalyzed lignite oxidation products via deep eutectic solvent, J. Mol. Liq., 389, 122848 (2023) (Multiwfn was not properly cited!)

13217 Graphdiyne-porphyrin composite materials GDY/Por and Por@GDY for lithium ion battery anodes, J. Energy Storage, 72, 108696 (2023)

13218 Yu Ting Liang, Shan Qin Bai, Yi Ying Zhang, An Yong Li, Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am(III)/Eu(III), J. Phys. Chem. A, 127, 6865 (2023)

13219 Cristina Cuautli, Melany Loeza-Ruano, Luz Palomino-Asencio, Erwin García-Hernández, DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene, J. Mol. Model., 29, 279 (2023)

13220 Haifeng Zheng, Yanling Li, Xuyi Zhang, et al., Theoretical probe into the universal tetrad effect for the complexation discrepancy between lanthanide elements and organophosphoric extractant diethyl phosphoric acid, J. Rare Earths (2023)

13221 Siqi Cheng, Jiuxing Wang, Jiawang Yang, et al., An effective strategy to design high-performance wide bandgap polymer donors for organic solar cells by increasing the backbone curvature, Dyes Pigments, 219, 111626 (2023)

13222 Jingwei Liu, Mengxian Zheng, Shifa Dang, et al., Design of 3D Metal–Organic Material with Multiple Redox-Active Sites for High-Performance Lithium-Ion Batteries, Energy Fuels (2023)

13223 Omid Amiri, Hormoz Khosravi, Ayoob Bazgir, Theoretical implications on the [3 + 2] cycloaddition reactions of dibromoformaldoxime and (Z)-, (E)-3-(4-chlorobenzylidene)-1-methylindolin-2-one in terms of FMO, MEDT, and distortion-interaction theories, Struct. Chem. (2023)

13224 Andrea Lonˇcarevi´c, Zoran Malbaˇsa, Marin Kovaˇci´c, et al., Copper–zinc/chitosan complex hydrogels: Rheological, degradation and biological properties, Int. J. Biol. Macromol., 251, 126373 (2023)

13225 Kai Wang, Side Yang, Xin Yu, et al., Effect of microplastics on the degradation of tetracycline in a soil microbial electric field, J. Hazard. Mater., 460, 132313 (2023)

13226 Elif Akhuseyin Yildiz, Bekir Asilcan Ünlü, Ahmet Karatay, et al., Two-Photon Absorption Response of Functionalized BODIPY Dyes in Near-IR Region by Tuning Conjugation Length and Meso-Substituents, ACS Omega (2023)

13227 Xinbo Yang, Nan Li, Yuchuan Li, Siping Pang, Can Catenated Nitrogen Compounds with Amine-like Structures Become Candidates for High-Energy-Density Compounds? J. Org. Chem. (2023)

13228 Yanjing Li, Shilong Dong, Lili Wang, et al., The extraction of aromatics using n-methylpyrrolidone: Liquid-liquid equilibrium determination and mechanism exploration, Chin. J. Chem. Eng. (2023)

13229 Zhihan Zheng, Yicheng Xu, Hang Qu, et al., Enhancement of anti-diabetic activity of pomelo peel by the fermentation of Aspergillus oryzae CGMCC23295: In vitro and in silico docking studies, Food Chem., 432, 137195 (2024)

13230 Ahmed M. Hegazy, Nesreen S. Haiba, Mohamed K. Awad, et al., Revealing the contributions of DFT to the spectral interpretation for an amino benzoyl thiourea derivative: Insights into experimental studies from theoretical perspectives, and biological evaluation, New J. Chem. (2023)

13231 Zheng Xuan, Wenpei Chen, Peiqi Lin, et al., Application of Computational Chemistry in the Teaching of the Regioselectivity Mechanism of DA Reaction, Chin. J. Chem. Edu., 44, 107 (2023)

13232 Jiajia Zhao, Yiran Zhang, Qing Liu, et al., Equilibrium solubility, solvent effect, equation correlation, and thermodynamic properties of cyclododecanone in twelve organic solvents, J. Mol. Liq. (2023) (Multiwfn was not properly cited!)

13233 Ping Zhou, Yanjun Fu, Maolin Wang, et al., Robust Single-Supermolecule Switches Operating in Response to Two Different Noncovalent Interactions, J. Am. Chem. Soc. (2023) (Multiwfn was not properly cited!)

13234 Fangling Yang, Zongbiao Ye, Yuqi Chen, et al., Insight into the evolution upon ionization from tin-oxo cage photoresist and counterions by DFT calculation, New. J. Chem. (2023)

13235 Haseeba Sadaf, Imtiaz ud Din, Mohammed Fettouhi, et al., Synthesis, Characterization, DFT Studies and Biological Assessment of Palladium(II) Complexes with Imidazole Derivatives, Polyhedron (2023)

13236 Sravanthi R, S Mahalakshmi, V Vetrivelan, et al., Structural, chemical reactivity, topological, electronic and spectroscopic (Raman, SERS and UV-Vis) and antiviral investigation of Furo [3,2-c] pyridine-2-carbaldehyde, Chem. Phys. Impact, 7, 100283 (2023)

13237 Xiuxiu Wu, Hongen Yuan, Rui Zhao, et al., Mechanisms of ssDNA aptamer binding to Cd2+ in aqueous solution: A molecular dynamics study, Int. J. Biol. Macromol., 251, 126412 (2023)

13238 Ming-Yang Wan, Yun Zhi Tang, Yu-Hui Tan, et al., Chiral Substitution on Spaced Cations Lead to Improved Properties and Reversible Phase Transition, Broadband Emission in Parent Compound (3APr)PbBr4, Eur. J. Inorg. Chem. (2023)

13239 Zhipeng Jiang, Tao Yang, Chen Li, et al., Synergistic Additives Enabling Stable Cycling of Ether Electrolyte in 4.4 V Ni-Rich/Li Metal Batteries, Adv. Funct. Mater. (2023) (Multiwfn was not properly cited!)

13240 Xiao Zhang, Lingjie Duan, Yu Zhao, et al., Theoretical study on fluorescent T-analogues for selective recognition of 2-aminoadenine (Z) in aqueous solution via base-pair induced ESICT mechanism, J. Mol. Liq., 389, 122864 (2023)

13241 M.K. Hema, Isabel García-Santos, Alfonso Casti˜neiras, et al., Cg…Cg interactions driven 1D polymeric chains bridged by lattice solvents in N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex, J. Mol. Struct., 1294, 136420 (2023)

13242 Chang Xu, Yue Feng, Xin-Xin Zhao, et al., Mechanisms of Cu(II) enhancing photolysis of tetracycline under UV irradiation, Chem. Eng. J., 474, 145510 (2023)

13243 Jie Fu, Lei Zhang, Jia-Ying Liu, et al., A Spot Ionogel for Visual Early-Warning of Illegal Lead Concentrations Coupling Inorganic Perovskite Crystallization and Photoluminescence, Adv. Opt. Mater. (2023)

13244 Mayara da Silva Santos, Robert Medel, Max Flach, et al., Exposing the Oxygen-Centered Radical Character of Tetraoxido Ruthenium(VIII) Cation, [RuO4]+, ChemPhysChem (2023)

13245 Babar Ali, Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, et al., Insight on the structural, electronic and optical properties of Zn, Ga-doped/dual-doped graphitic carbon nitride for visible-light applications, J. Mol. Graph. Model., 125, 108603 (2023)

13246 Zhimin Wu, Qun Zhang, Xiaofei Wang, et al., Multi-resonance thermally activated delayed fluorescence molecules with intramolecular-lock: theoretical design and performance prediction, Phys. Chem. Chem. Phys., (2023)

13247 Haiming Hua, Xueying Yang, Peng Zhang, Jinbao Zhao, Understanding the Influence of Functional Groups on the PEO Composite Electrolytes through a Theoretical, Spectroscopic, and Conduction Behavior Study of Model Systems, J. Phys. Chem. C (2023)

13248 Qixuan Lin, Qiwen Zhan, Yue Wu, et al., Molecular scale behavior of xylan during solvent-controlled extraction and precipitation, Phys. Chem. Chem. Phys. (2023)

13249 N. Elangovan, Abdullah Y. Alzahrani, G. Ajithkumar, et al., Investigation of Molecular Structure, Topological and Molecular Docking Studies of a Novel Anticancer Drug Pacritinib, Polycycl. Aromat. Comp. (2023)

13250 Ali Raza Ayub, Gulzaib Basharat, Salba Arshad, et al., A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug, J. Mol. Graph. Model. (2023) (Multiwfn was not properly cited!)

13251 Tarik Boutadghart, Rachida Ghailane, A molecular electron density theory study of asymmetric Diels–Alder [4 + 2] reaction’s mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one), J. Mol. Model., 29, 290 (2023) (Multiwfn was not properly cited!)

13252 Terkumbur E. Gber, Hitler Louis, Obinna C. Ngana, et al., Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas, RSC Adv., 13, 25391 (2023) (Multiwfn was not properly cited!)

13253 Muzammil Kuddushi, Xiaoyi Deng, Jyotsnamayee Nayak, et al., A Transparent, Tough and Self-Healable Biopolymeric Composites Hydrogel for Open Wound Management, ACS Appl. Bio Mater. (2023) (Multiwfn was not properly cited!)

13254 Fernando Steffler, Roberto L. A. Haiduke, Successive Protonation of Decaniobate, [Nb10O28]6−: Electronic Properties and Spectra, J. Clust. Sci. (2023)

13255 Shuo Liu, Hongyun Chen, Xiaoyun Wu, et al., Luminescent four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing the pyridyl-imidazolylidene ligand, J. Mol. Struct. (2023)

13256 Yi Li, Zhiyi Pang, Hanbo Zheng, et al., Electrical Properties of CF3SO2F Insulating Gas based on Density Functional Theory, IEEE Transactions on Dielectrics and Electrical Insulation (2023)

13257 J.N. Cheerlin Mishma, V. Bena Jothy, Ahmad Irfan, et al., Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino)benzylidene)amino) maleonitrile: Anti depressant agent, J. Mol. Liq., 389, 122937 (2023)

13258 K. Nagarajan, N. Surumbarkuzhali, K. Parimala, Vibrational dynamics, Hirshfeld surface and molecular docking studies by quantum computational analysis of 3-Hydroxy-4-nitrobenzaldehyde, Phase Transition (2023)

13259 Lisette Warren, Aaron Rowell, Patrick McMaster, et al., Accounting for super-, plateau- and mesa-rate burning by lead and copper-based ballistic modifiers in double-base propellants: a computational study, Phys. Chem. Chem. Phys. (2023)

13260 Jingjing Song, Feiwu Chen, Theoretical studies on the interaction of HXeF with M3N3H6 (M = B, Al and Ga) and their substituted derivatives, Chem. Phys. Lett., 830, 140794 (2023)

13261 Youcai Zhu, Yue Mu, Li Sun, et al., Mechanistic Study on the Formation of the Alkyl Acrylates from CO2, Ethylene and Alkyl Iodides over Nickel-based Catalyst, Phys. Chem. Chem. Phys. (2023)

13262 Amna Zahoor, Sonia Sadiq, Rasheed Ahmad Khera, et al., A DFT study for improving the photovoltaic performance of organic solar cells by designing symmetric non-fullerene acceptors by quantum chemical modification on pre-existed LC81 molecule, J. Mol. Graph. Model. (2023)

13263 Jie Jiang, Yaqiang Li, Yuanhang Zhang, et al., Theoretical calculations and electrochemical investigation of additives in aqueous methanesulfonic acid for lead electrodeposition, Coll. Surf. A, 676, 132312 (2023)

13264 Cai-Rong Zhang, Hai-Yuan Yu, Mei-Ling Zhang, et al., Modulating organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study, Phys. Chem. Chem. Phys. (2023)

13265 Qingqing Wang, Huijuan Wu, Zhenhui Wang, et al., Rational design of AIEE sensor: Ultrafast detection of methanol in liquid and gaseous states with highly sensitive and selective performance, Dyes Pigments (2023)

13266 Ayan Ghosh, Amit Pandey, Arijit Sengupta, et al., Experimental and Theoretical Investigation on the Extractive Mass Transfer of Eu3+ Ions Using Novel Amide Ligands in 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide, Inorg. Chem. (2023)

13267 Sehrish Sarfaraz, Muhammad Yar, Khurshid Ayub, The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction: DFT insights, Int. J. Hyd. Energy (2023)

13268 Bi-Bo Li, Shu-Hai Zhang, Rui-Jun Gou, et al., DFT study on the intermolecular interaction between two energetic ionic salts: a case of TKX-50 and ADN, Chem. Papers (2023)

13269 Yuhui Ci, Tianying Chen, Feiyun Li, et al., Cellulose dissolution and regeneration behavior via DBU-levulinic acid solvents, Int. J. Biol. Macromol. (2023)

13270 Lu Xing, Hanmeng Yuan, Xifei Ma, et al., Experimental and Theoretical Studies on Selective Separation of Nd from La/Ce/Pr Using [Omim][DOP], Ind. Eng. Chem. Res. (2023) (Multiwfn was not properly cited!)

13271 Dong-En Wu, Qing-Hui Guo, The geometrical isomer effect on the structures and photophysical properties of small molecular fluorophores, Res. Chem. Intermed. (2023)

13272 Yonggang Yang, Min Zhao, Yang Liu, et al., Adsorption dynamics of benzene derivatives onto the surface of hydroxylated silica upon photoexcitation: Effect of halogen and methyl substituents, J. Appl. Phys., 134, 085303 (2023)

13273 F. N. Zahara, J. Keshavayya, C. Krishnamurthy, K. M. Mussuvir Pasha, Computational, Solvatochromic Interactions and Biological Efficacy of the Synthesized 2-Aminothiazole Incorporated Mono-Azo Molecules, Russ. J. Gen. Chem., 93, 1900 (2023) (Multiwfn was not properly cited!)

13274 Shaaban K. Mohamed, Subramani Karthikeyan, Etify A. Bakhite, et al., Synthesis, crystal structure characterization and computational investigation of new thieno[2,3-b]pyridine derivatives as potent against molecule p38 alpha MAP kinase, J. Mol. Struct. (2023)

13275 Terkumbur E. Gber, Benjamin Etinwa, Innocent Benjamin, et al., Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of Hydroxyurea (HU) drug, Chem. Phys. Impact (2023) (Multiwfn was not properly cited!)

13276 Yuan-Ji Yan, Ya-Ting La, Ming-Xia Du, et al., Experimental and computational studies of two binuclear Co(II) and Ni(II) bis(salamo)-like complexes, Appl. Organomet. Chem. (2023) (Multiwfn was not properly cited!)

13277 Jianan Yin, Guohe Huang, Xiujuan Chen, et al., Recyclable sericin/nanocellulose aerogel with high adsorption capacity for tetrabromobisphenol A in water: Insight from DFT calculations, Chem. Eng. J. (2023) (Multiwfn was not properly cited!)

13278 K. Vedhapriya, G. Balaji, B. Dhiyaneshwari, S. Kumaran , et al., Synthesis, molecular structure, Experimental and theoretical characterization of 3-((2-(2,4-dinitrophenyl) hydrazone) methyl) pyridine- Carcinopreventive activity (In Silico and In Vitro Investigation), J. Mol. Struct. (2023)

13279 Yunfei Li, Fan Feng, Zhe Liu, et al., Structure–Property Relationships of ITIC-Based Acceptor–Donor–Acceptor Type Molecules as Novel Organic Nonlinear Optical Materials, ACS Appl. Opt. Mater. (2023) (Multiwfn was not properly cited!)

13280 Ufana Riaz, Syed Marghoob Ashraf, Dye Modified Phenylenediamine Oligomers: Theoretical Studies on Drug Binding for Their Potential Application in Drug Sensors, ACS Phys. Chem Au (2023)

13281 Paul A. Braun, Franz F. Westermair, Ruth M. Gschwind, Nikolaus Korber, [(K,Rb)@([2.2.2]crypt)]2(K,Rb)4[Si9W(CO)4] · 13.4 NH3 – The First Tungsten Functionalized Silicon Zintl Cluster, Z. Anorg.Allg. Chem., 2023, e202300117

13282 Rui Liu, Yuechuan Tang, Jie Tian, et al., QSPR models for sublimation enthalpy of energetic compounds, Chem. Eng. J., 474, 145725 (2023)

13283 Wenda Li, Hengyue Xu, Hongyi Zhang, et al., Tuning electron delocalization of hydrogen-bonded organic framework cathode for high-performance zinc-organic batteries, Nat. Commun., 14, 5235 (2023)

13284 Biao Yang, Ke Fan, Shanshan Yu, et al., Natural deep eutectic solvents of γ-valerolactone and formic acid for oxidative desulfurization with superior efficiency, Fuel, 356, 129634 (2023)

13285 Yucheng Liu, Shumeng Liu, Mingyan Chen, et al., Enhanced TC degradation by persulfate activation with carbon-coated CuFe2O4: the radical and non-radical co-dominant mechanism, DFT calculations and toxicity evaluation, J. Hazard. Mater. (2023)

13286 Guanming Liao, Jinyu Lei, Shuxin Li, et al., Spiro Boron-Nitrogen Molecules Based Thermally Activated Delayed Fluorescence Emitter for Highly Efficient Solution-Processed Organic Light-Emitting Diodes, Adv. Opt. Mater. (2023)

13287 Madeshwaran Sekkarapatti Ramasamy, Vignesh Krishnamoorthi Kaliannagounder, Shanmugam Ramasamy, et al., Insight into the interaction of pluronic F-127 functionalized boron nitride nanosheets with piezoelectric poly(l-lactic acid) nanofiber scaffolds for bone tissue engineering applications, Appl. Polym. Sci. (2023)

13288 C.Geetha Priya, B.R. Venkatraman, N. Elangovan, et al., Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach, Chem. Phys. Lett., 7, 100295 (2023)

13289 Zifeng Liu, Miao Chen, Dan Zhou, Zhubing Xiao, Scavenging of “Dead Sulfur” and “Dead Lithium” Revealed by Integrated–Heterogeneous Catalysis for Advanced Lithium–Sulfur Batteries, Adv. Funct. Mater. (2023)

13290 Yirui Lu, Lei Yan, Huixia Fu, et al., Size-tunable energy gaps of hydrogen-terminated biphenylene segments, Phys. Chem. Chem. Phys. (2023)

13291 Qing Li, Hao Yang, Ning Hao, et al., Biodegradability analysis of Dioxins through in silico methods: Model construction and mechanism analysis, J. Environ. Manag., 345, 118898 (2023)

13292 Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking, Chem. Phys. Impact (2023)

13293 Tingting Yang, Yugao Xu, Zhen Wang, et al., Noncovalent Interactions of Aromatic Heterocycle: Rotational spectroscopy and theoretical calculations of the thiazole-CF4 and thiazole-SF6 complexes, Phys. Chem. Chem. Phys. (2023)

13294 Zhenhong Qi, Yu-Juan Ma, Dongpeng Yan, One-dimensional molecular co-crystal alloys capable of full-color emission for low-loss optical waveguide and optical logic gate, Aggregate (2023)

13295 Ke Fan, Biao Yang, Shanshan Yu, et al., Ternary choline chloride/benzene sulfonic acid/ethylene glycol deep eutectic solvents for oxidative desulfurization at room temperature, RSC Adv., 13, 25888 (2023)

13296 V. Rajmohan, S. Deepa, S. Asha, et al., Synthesis, solvation effects, spectroscopic, chemical reactivity, topological analysis and biological evaluation of 4-chloro-N-(2, 6-dichlorobenzylidene) benzohydrazide, J. Mol. Liq., 390, 122955 (2023)

13297 Sohan Lal, Richard J. Staples, Jean’ne M. Shreeve, Energetic performance of trinitromethyl nitrotriazole (TNMNT) and its energetic salts, Chem. Commun. (2023)

13298 Shan Jiang, Yuzhen Liang, Songlin Shi, et al., Improving predictions and understanding of primary and ultimate biodegradation rates with machine learning models, Sci. Total Environ., 904, 166623 (2023)

13299 Qingfu Ye, Jun Zhu, Harmonic Oscillator Model of Aromaticity for Organometallics Containing the Os–C Bond, Organometallics (2023) (Multiwfn was not properly cited!)

13300 Sujata Kumari Gupta, Raj Kumar Mehta, Nilam Kumari, et al., Study on benzylidine derivatives as corrosion inhibitors for mild steel in 15% HCl medium: Experimental & theoretical investigation, J. Phys. Chem. Solids, 183, 111632 (2023)

13301 Ahmed H. Bakheit, Mohamed W. Attwa, Adnan A. Kadi, Hamad M. Alkahtani, Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one: A Combined Approach Using Single-Crystal X-ray Diffraction, Hirshfeld Surface Analysis, and Conceptual Density Functional Theory, Crystals, 13, 1313 (2023)

13302 Suha Wazzan, Nurten Urlu Ozalan, Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM, J. Math. (2023)

13303 Lie Liu, Xiaoqiang An, Yuqi Cui, et al., Electrically Controlled Adsorptive Membranes with Tunable Affinity for Selective Chromium (VI) Separation from Water, Environ. Sci. Technol. (2023)

13304 Fangbo Yao, Wenruo Li, Shabrina Khainunni, et al., One-Step Synthesis of Fragment-Reduced Graphene Oxide as an Electrode Material for Supercapacitors, ACS Appl. Mater. Interfaces (2023)

13305 Wenyi Liao, Shuwei Zhang , Xuewen Wang, et al., An effective HBT/indanone-based fluorescent probe for cysteine detection in cells, Dyes Pigments, 219, 111649 (2023)

13306 Md. Afroz Bakht, Abdulrahman I. Alharthi, Pooventhiran Thangaiyan, et al., Interaction of serotonin and histamine with water and ethanol: Evidence from theoretical investigations, Comput. Theor. Chem., 1228, 114299 (2023)

13307 Shulei Liu, Songsong Liu, Yang Gao, et al., Acceptor engineering for modulating circularly polarized luminescence and thermally activated delayed fluorescence properties, Mater. Today Chem., 33, 101700 (2023)

13308 Yong Han, Yufeng Ni, Xiaoqiang Guo, Tifeng Jiao, Insights into the mechanism of electric field regulating hydrogen adsorption on Li-functionalized N-doped defective graphene: A first-principles perspective, Fuel., 357, 129655 (2023)

13309 Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang, Simultaneously regulating absorption capacities and antioxidant activities of four stilbene derivatives utilizing substitution effect: A theoretical and experimental study against UVB radiation, Spectrochim. Acta A, 304, 123325 (2024)

13310 Andie R Delaney, Asja A Kroeger, Michelle L Coote, Annie L. Colebatch, Oxidative Addition and β-hydride Elimination by a Macrocyclic Dinickel Complex: Observing Bimetallic Elementary Reactions, Chem. Eur. J. (2023)

13311 Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Computational Study on Piperazine-1,4-Diium Acetate Using Dft Investigations: Structural Aspects, Topological and Nonlinear Optical Properties, Cryst. Res. Technol., 2023, 2300151

13312 Melek Hajji, Amel Haouas, Nadeem Abad, Taha Guerfel, The Unconventional Noncovalent Interactions Control: Crystallographic and Theoretical Analyses of the Crystalline Structure of 1,1′-(1-Chloro-4-methoxyphenyl)dibenzene as a Case Study, ChemistrySelect (2023)

13313 Reza Ghiasi, Vahid Daneshdoost, Rose Tale, Asal Yousefi Sivaoshani, The Study of DFT and TD-DFT Series of Guaiazulenic Substituted Azobenzene Containing Chromophores for DSSC Materials, Russ. J. Phys. Chem. A, 97, 1947 (2023)

13314 Chao Sun, Yajuan Qu, Yasen Dai, et al., Molecular simulation and experimental insights into the separation of dimethyl carbonate and isopropyl alcohol using imidazolium ionic liquids, Fluid Phase Equil., 576, 113942 (2023)

13315 Cheng Tan, Xiangyang Lin, Xiya Zhang, Energetic N-Nitramino-Substituted 1,2,4-Triazole and Corresponding Salts: Green Primary Explosives with Excellent Detonation Performance Based on 1,5-Diamino-3-nitro-1,2,4-triazole, ChemistrySelect (2023)

13316 Wenju Liu, Xiaolong Yang, Haoqing Zhang, et al., Measurement of Solubility and Molecular Simulation of Dissolution Behavior of Isonicotinamide in 15 Pure Solvents, J. Chem. Eng. Data (2023)

13317 Hira Zubair, Rana Farhat Mahmood, Muhammad Waqas, et al., Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high VOC and improved charge mobility towards enhanced photovoltaic applications, RSC Adv., 13, 26050 (2023)

13318 Rajat Rajiv Maharana, Rosalin Bhanja, Prasenjit Mal, Kousik Samanta, Investigation of the Effect of Solvents on the Synthesis of Aza-flavanone from Aminochalcone Facilitated by Halogen Bonding, ACS Omega (2023)

13319 Rawlings A. Timothy, Hitler Louis, Eze A. Adindu, et al., Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation, J. Mol. Liq., 390, 122950 (2023)

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13321 Xue Bai, Yang Nan, Kai Yang, et al., Zn Ionophores to Suppress Hydrogen Evolution and Promote Uniform Zn Deposition in Aqueous Zn Batteries, Adv. Funct. Mater. (2023)

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13329 Hongmei Yu, Baoxi Zhang, Meiju Liu, et al., Theoretical and experimental cocrystal screening of temozolomide with a series of phenolic acids, promising cocrystal coformers, Chin. Chem. Lett. (2023)

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13335 Malose J. Mphahlele, Tarek M. El-Gogary, Sizwe J. Zamisa, Spectroscopic and computational studies of the noncovalent interactions in the structures of the 2-hydroxy-3-iodo-6-methoxybenzenecarbonyl (-C(O)CH3, -CHO) derivatives, J. Mol. Struct., 1294, 136501 (2023)

13336 Manchang Kou, Kun Wang, Xinfeng Zhang, et al., Mitochondria-targeted ruthenium(II)-based phosphorescent chemodosimeter for peroxynitrite detection in drug-induced liver injury, Sens. Actuat. B (2023)

13337 Yanhua Zhang, Jiahao Wu, Yinuo Wang, et al., Molecular design and experimental study of the conversion of cellulose to 5-HMF catalyzed by different ratios of Brønsted /Lewis acidic deep eutectic solvents, Fuel, 355, 129540 (2023)

13338 Parimala devi Duraisamy, S. Prince Makarios Paul, Praveena Gopalan, Abiram Angamuthu, Electrochemical properties of endohedral halide (F-, Cl- and Br-) encapsulated Mg12O12 nanocage for metal-ion batteries, Inorg. Chem. Commun. (2023)

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13344 Shengxian Xian, Qing Xu, Haowei Li, Mechanism Insight into the Conversion between H2S and Thiophene during Coal Pyrolysis: A Theoretical Study, ACS Omega (2023)

13345 Kaicheng Du, Xingyao Li, Changwei Zheng, et al., Monoterpenoid indole alkaloid dimers from the Melodinus axillaris induce G2/M phase arrest and apoptosis via p38 MAPK activation in HCT116 cells, Bioorg. Chem., 140, 106841 (2023)

13346 Qiaolong Zhai, Shaoqi Yang, Shuheng Zhao, et al., Fractionation of poplar wood with different acid hydrotropes: Lignin dissolution behavior and mechanism evaluation, Int. J. Biol. Macromol. (2023)

13347 Yanrong Jiang, Zhubin Hu, Cheng Zhong, et al., Locking water molecules via ternary O-H···O intramolecular hydrogen bonds in perhydroxylated closo-dodecaborate, Phys. Chem. Chem. Phys. (2023)

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13349 Qiang Ma, Lijun Jiang, Bowen Yang, et al., Mn/Ce@HKUST-1 for Efficient Removal of Gaseous Thallium: Insights from Kinetic and Experimental Studies, Langmuir (2023) (Multiwfn was not properly cited!)

13350 Grayson Patrick Dennis, Kathryn E O'Harra, Xiaoyang Liu, et al., Experimental and Computational Studies on the Effects of C(2) Methylation on the Properties and Gas Separation Performance of Polyimide-Ionene Membranes, RSC Appl. Polym. (2023)

13351 Wu Shao, Jingwen He, Jingshan He, et al., Lattice-Selective Cross-Interface Bidentate Passivation for Efficient Bifacial Tandem Carbon-based Perovskite Solar Cells, RRL Solar (2023)

13352 Weiqi Mai, Qiaoying Cao, Mingtao Zheng, et al., A fast ionic transport copolymeric network for stable quasi-solid lithium metal battery, J. Energy Chem. (2023)

13353 Lin-Yan Feng, Jin-Chang Guo, Ying-Jin Wang, et al., Boron-based Pd3B26 alloy cluster as a nanoscale antifriction bearing system: tubular core-shell structure, double pi/sigma aromaticity, and dynamic structural fluxionality, Phys. Chem. Chem. Phys. (2023)

13354 Yilin Zhang, Sen Li, Xianliang Qiao, et al., Efficient and stable N-heterocyclic ketone-Cu complex catalysts for acetylene hydrochlorination: Promotion effect of ligands revealed by DFT calculation, Phys. Chem. Chem. Phys. (2023) (Multiwfn was not properly cited!)

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13356 Douniazed Hannachi, Noureddine Khelfaoui, Meriem Zaidi, et al., The Effect of Resonance-Assisted Hydrogen Bond on the Second-Order Nonlinear Optical properties of Pyridine Hydrazone Photoswitches: A Quantum Chemistry Investigation., New J. Chem. (2023)

13357 Millena P. Ferreira, Walysson G. Pereira, Vitória S. Dibo, et al., Redox-Activated NO Release in Monolayer Regime, J. Braz. Chem. Soc. (2023)

13358 Akhileshwari P, Sushma, Karthik G, et al., Synthesis, Crystal structure, Hirshfeld surface analysis and DFT calculations of 1,2-bis(1-phenylethylidene)hydrazine, J. Mol. Struct. (2023)

13359 Rodrigo Gester, Marcelo Siqueira, Antonio R. Cunha, et al., Assessing the dipolar-octupolar NLO behavior of substituted thiosemicarbazone assemblies, Chem. Phys. Lett. (2023)

13360 Shi-Yue Tang, Li Song, Yi-Fan Jia, et al., Three heteroleptic copper(I) complexes with [Cu(P˄P)N2]+ structure and their fluorescence sensing for VOCs, Appl. Organomet. Chem. (2023)

13361 Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, et al., Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study, Sci. Rep., 13, 14630 (2023)

13362 Xinlei Yu, Panpan Wu, Qinqin Yuan, et al., Unraveling the Aromatic Rule of Cyclic Superatomic Molecules in π-Conjugated Compounds, J. Phys. Chem. A (2023)

13363 Lai-Xin Hong, Rong-Lan Zhang, Jian-She Zhao, A 3,5-dinitropyridin-2yl Substituted Flavonol-based Fluorescent Probe for Rapid Detection of H2S in Water, Foodstuff Samples and Living Cells, J. Fluores. (2023)

13364 Andrés Ordóñez, Patricia Vindel-Zandbergen, David Ayuso, Chiral coherent control of electronic population transfer: towards all-optical and highly enantioselective photochemistry, Arxiv (2023)

13365 Junfeng Teng, Fang Zong, Zhe Zhang, et al., Measurement, Correlation, and Analysis of the Solubility of Triethylamine Hydrochloride in ten Pure Solvents, J. Mol. Liq. (2023)

13366 Ritu Seth, Ajeet Singh, Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM: a DFT study, J. Mol. Model., 29, 306 (2023)

13367 Baoming Hou, Meiqi Liu, Yuheng Li, et al., Effect of cyano substitution in TADF molecules on luminescence properties: A theoretical study, Chem. Phys., 575, 112080 (2023) (Multiwfn was not properly cited!)

13368 Shradha Lakhera, Kamal Devlal, Meenakshi Rana, Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges, ChemRxiv (2023) (Multiwfn was not properly cited!)

13369 Yan-Hu Wang, Ke-Wei Tong, Chao-Qin Chen, et al., Weak interaction-steered evolution of polyoxovanadate-based metal-organic polyhedra from transformation via interlock to packing, Chin. Chem. Lett. (2023)

13370 N. Elangovan, S. Sowrirajan, Natarajan Arumugam, et al., Theoretical Investigation on Solvents Effect in Molecular Structure (TD-DFT, MEP, HOMO-LUMO), Topological Analysis and Molecular Docking Studies of N-(5-((4-Ethylpiperazin-1-yl)Methyl)Pyridin-2-yl)-5-Fluoro-4-(4-Fluoro-1-Isopropyl-2-Methyl-1H-Benzo[d] Imidazol-6-yl) Pyrimidin-2-Amine, Polycycl. Aromat. Comp. (2023)

13371 Sravanthi R, S. Mahalakshmi, S. Kumaran, et al., Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C), Heliyon (2023)

13372 Hongling Zhang, Zhe Tang, Zhangrong Lou, Theoretical study on the excited state mechanism of the fluorescent probe for detecting HOCl, J. Photochem. Photobiol. A, 446, 115156 (2023)

13373 Abrar U. Hassan, Sajjad H. Sumrra, Yuchuan Li, et al., DFT exploration: Optical and conduction band switching in indaceno donor moiety and its TiO2 adsorbed complexes for an efficient ON-OFF ratio, Mater. Sci. Eng., 298, 116855 (2023) (Multiwfn was not properly cited!)

13374 Sumangla Arora, Puneet Gupta, Counter-Anions Rendered Weak-Interactions Perturb the Stability of Tyrosinase-Mimicked Peroxo-Dicopper(II) Active Site: Unraveling Computational Indicators, Chem. Asian J. (2023)

13375 Zhao Wei, Wei Sun, Haisheng Han, et al., Molecular design of multiple ligand metal–organic framework (ML-MOF) collectors for efficient flotation separation of minerals, Sep. Purif. Technol., 328, 125048 (2023) (Multiwfn was not properly cited!)

13376 Tao Xian, Ke Ma, Lijing Di, et al., Non-noble-metal TiC nanoparticles promoted charge separation and photocatalytic degradation performance on Bi2O3 microrods: degradation pathway and mechanism investigation, Phys. Chem. Chem. Phys. (2023) (Multiwfn was not properly cited!)

13377 Zhenxing Zhang, Xiangtao Kong, Dan Meng, et al., Constructing fluorescence probes with fluoride-substituted donors for detecting •OH in living cells and zebrafish, Dyes Pigments (2023) (Multiwfn was not properly cited!)

13378 G.F. Nivetha, V. Vetrivelan, S. Muthu, M. Prasath, Adsorption behavior, different green solvent effect and surface enhanced Raman spectra (SERS) investigation on inhibition of SARS-CoV-2 by antineoplastic drug Carmofur with silver/gold/platinum loaded silica nanocomposites: A combined computational analysis and molecular modelling approach, Results Chem., 6, 101096 (2023)

13379 Xiaokun Zhang, Chaochun Wei, Dongchen Chu, et al., Visible-Light-Driven [2 + 2] Photocycloaddition for Constructing Dimers of N,N′-Diacyl-1,4-dihydropyrazines: Experimental and Theoretical Investigation, J. Org. Chem. (2023)

13380 Xiaoxuan Xu, Ying Liu, Fang Sun, et al., Array-Based Clusters of Copper with Largely Exposed Metal Sites for Promoting Catalysis, Chem. Mater. (2023)

13381 Kaihui Huang, Junxian Bai, Rongchen Shen, et al., Boosting Photocatalytic Hydrogen Evolution Through Local Charge Polarization in Chemically Bonded Single-Molecule Junctions Between Ketone Molecules and Covalent Organic Frameworks, Adv. Funct. Mater. (2023)

13382 Jintao Zhu, Zixuan Qin, Ai Lan, et al., A-D-A Type Nonfullerene Acceptors Synthesized by Core Segmentation and Isomerization for Realizing Organic Solar Cells with Low Nonradiative Energy Loss, Small (2023)

13383 Dina Lara, Daniel Santibañez, Sebastián Miranda-Rojas, Fernando Mendizabal, Is there a Covalent Au(I)–Au(I) Bond in the trans-(AuX)2 (X = F, Cl, Br, I) Structure? A Post-Hartree–Fock and Density Functional Theory Study, Inorg. Chem. (2023)

13384 A. Aathif Basha, F. Liakath Ali Khan, Attar Kubaib, et al., Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, and In Silico Biological Studies, ACS Omega (2023)

13385 Dongbo Zhao, Yilin Zhao, Xin He, et al., Accurate and Efficient Prediction of Post-Hartree–Fock Polarizabilities of Condensed-Phase Systems, J. Chem. Theory Comput. (2023)

13386 Wiktor Zierkiewicz, Beata Kizior, Mariusz Michalczyk, Pd and Pt Metal Atoms as Electron Donors in σ-Hole Bonded Complexes, Phys. Chem. Chem. Phys. (2023)

13387 Hejing Sun, Verbenone-based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study, Int. J. Quantum Chem. (2023)

13388 Bo Xiao, Tian-Yu Sun, Junliang Zhang, Yun-Dong Wu, Theoretical insight into the activity and selectivity in palladium/Ming-Phos-catalyzed three-component asymmetric synthesis of gem-diarylmethine silanes, Sci. China Chem. (2023)

13389 T. Brintha, J Jeni James, M Amalanathan, et al., Experimental and theoretical investigation of structure activity relationship on L-Lysine Monohydrate for antioxidant efficacy, Chem. Phys. Impact (2023) (Multiwfn was not properly cited!)


13391 Fahimeh shojaie, The effect of height and disclination angle of boron nitride nanocones on electronic and structural properties: DFT, J. Adv. Mater. Technol. (2023)

13392 Wei Zhang, Jie Kong, Rui Zhi An, et al., Engineering singlet and triplet excitons of TADF emitters by different host-guest interactions, Aggregate (2023)

13393 Prasenjit Das, Ranajit Saha, Pratim Kumar Chattaraj, Metal-Metal Bonds with Unusual Oxidation States in Early s-Block Elements: A Computational Perspective, Polyhedron (2023)

13394 Shuhai Qiu, Junzhi Liu, Synthesis of Polycyclic Aromatic Hydrocarbons with Highly Twisted N-Doped Heptalene, Org. Mater. (2023)

13395 Parimala devi Duraisamy, Prince Makarios Paul S, Praveena Gopalan, Abiram Angamuthu, Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application, Struct. Chem. (2023)

13396 Jinghua Tan, Junyi Shen, Jie Huang, et al., Rational design of soluble intrinsic black polyimide containing tetraphenylcyclopentadienone-based chromophore, Polymer (2023)

13397 Quanbin Fu, Jingkun Li, Xin Wang, et al., Covalent organic framework-based magnetic solid-phase extraction coupled with gas chromatography-tandem mass spectrometry for the determination of trace phthalate esters in liquid foods, Microchim. Acta, 190, 383 (2023)

13398 Xian Hou, Zhenjia Yuan, Jinlong Liu, Hongzhen Ma, Multifunctional Dapsone Additives Prepare Efficient and Stable Perovskite Solar Cells, ACS Appl. Energy Mater. (2023)

13399 Hazem Elkady, Abdelrahman A. Abuelkhir, Mahmoud Rashed, et al., New thiazolidine-2,4-diones as effective anti-proliferative and anti-VEGFR-2 agents: Design, synthesis, in vitro, docking, MD simulations, DFT, ADMET, and toxicity studies, Comput. Biol. Chem., 107, 107958 (2023) (Multiwfn was not properly cited!)

13400 Zongwei Hao, Huajian Xu, Yiyang Yu, et al., Insights into ball milling treatment promotes the formation of starch-lipid complexes and the relation between multi-scale structure and in vitro digestibility based on intermolecular interactions, Food Hydrocol. (2023)

13401 Fangning Ren, Fang Liu, Data-Driven Insights into the Fluorescence of Asphaltene Aggregates Using Extended Frenkel Exciton Model, ChemRxiv (2023)

13402 Yongfei Ma, Xi Chen, Jiayi Tang, et al., An in-situ electrogenerated persulfate and its activation by functionalized sludge biochar for efficient degradation of sulfamethoxazole, J. Clean. Prod., 423, 138768 (2023)

13403 Daqing Zhang, Changting Wei, Xiansheng Li, et al., Highly Solvent Resistant Small-Molecule Hole-Transporting Materials for Efficient Perovskite Quantum Dot Light-Emitting Diodes, ACS Appl. Mater. Interfaces (2023)

13404 Xiangze Meng, Guangxuan Jin, Rui Yang, A quantum chemical and molecular dynamics simulation study on photo-oxidative aging of polyethylene: Mechanism and differences between crystalline and amorphous phases, Polym. Degrad. Stab., 217, 110536 (2023)

13405 Zehua Bai, Beibei Wang, Jingjing Bian, et al., Antibacterial and osteogenic activities of thiolated and aminated yttria-stabilized tetragonal zirconia polycrystal with tolerance to low temperature degradation, Ceram. Int. (2023)

13406 Jingang He, Yunxiang Dai, Jinfeng Zhong, et al., Difference in the complexation of cholesterol with β-cyclodextrin derivatives: A combined theoretical and experimental study, Food Chem. (2023)

13407 Qilei Liu, Sheng Xiang, Jian Du, et al., Improved Prediction of Reaction Kinetics for Amine Absorbent-based Carbon Capture using Reactive Site-based Transition State Conformer Search Method, ChemRxiv (2023)

13408 YaMing Li, Min Lin, Mi Tian, et al., DFT computational and spectroscopic studies on andrographolide from different solvent effect, J. Mol. Liq., 390, 123059 (2023)

13409 Daniel Komisarek, Fulya Demirbas, Takin Haj Hassani Sohi, et al., Polymorphism and Multi-Component Crystal Formation of GABA and Gabapentin, Pharmaceutics, 15, 2299 (2023)

13410 Weicheng Xu, Jinzhi Liang, Jianghong Li, et al., Biochar encapsulated metal nanoflowers for high efficient degradation of metronidazole via peroxymonosulfate activation, Sep. Purif. Technol., 328, 125081 (2023) (Multiwfn was not properly cited!)

13411 Anil Kumar Behera, Preeti Nanda Sahu, Ganesh Chandra Sahu, Anik Sen, A Quantum Chemical Study: Thoughtful Exploration for Optimal Donors in Y-Type Dual Donor-Based Dye Sensitizers, Phys. Chem. Chem. Phys. (2023)

13412 Carlos V. Santos Jr., Shirlene A. Monteiro, Amanda S. C. Soares, et al., Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM, J. Phys. Chem. A (2023)

13413 Saeed Ahmed, Iram Irshad, Saima Nazir, et al., Designing of banana shaped chromophores via molecular engineering of terminal groups to probe photovoltaic behavior of organic solar cell materials, Sci. Rep., 13, 15064 (2023)

13414 Xiaotian Zhao, YaMing Li, Shibo Lin, et al., DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical, BMC Chem., 17, 111 (2023)

13415 Shamsa Bibi, Gulzaib Basharat, Shafiq -ur-Rehman, et al., Solvent impact on the photochemical properties of anticancer drug PLX4720; a computational study, Inorg. Chem. Commun., 157, 111424 (2023) (Multiwfn was not properly cited!)

13416 Mengxin Guo, Yi Han, Hongcheng Gao, et al., Red mud-based biochar activated peroxydisulfate under visible light for tetracycline removal: Synergistic effect of FeAl2O4 photocatalysis, Sep. Purif. Technol. (2023) (Multiwfn was not properly cited!)

13417 Zhaoxiong Wang, Youqiang Yin, Ergang Yao, et al., Theoretical study of novel oxazine energetic compounds: enthalpy of formation, detonation performance, and sensitivity, Comput. Theor. Chem. (2023)

13418 Muhammad Awais Afzal, Muhammad Usman Khan, Muhammad Usman Alvi, et al., Exploring novel naphthalene-fused octacyclic core-based non-fullerene acceptor materials with augmented optoelectronic attributes for stable and efficient solar cells, J. Mol. Struct. (2023)

13419 Fatemeh Salami, Jian-Bin Lin, Bing Chen, et al., Capture and characterization of elusive cyclo-di-BADGE, New J. Chem. (2023)

13420 Yongsheng Yang, Chenghua Zhang, Xingcan Qian, et al., Computational Study on the Mechanisms of Inhibition of SARS-CoV-2 Mpro by Aldehyde Warhead Based on DFT, Phys. Chem. Chem. Phys. (2023)

13421 Puspendu Middya, Rosa M. Gomila, Antonio Frontera, Shouvik Chattopadhyay, Host–guest interactions in the solid state structure of a zinc(II) compound with a protonated diamine and DFT study, Inorg. Chem. Commun. (2023)

13422 Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik, Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties, Comput. Mol. Biosci., 13, 35 (2023)

13423 Yuye Pan, Insights of the pH-dependent emission of carbon dots: a density functional theory study, J. Phys., 2587, 012045 (2023)

13424 Yin Tian, Yuyu Fang, Mei-Mei Li, et al., The influence of proton-donor solvent on [4+2] benzannulation reaction of dienal with tertiary enaminone, Comput. Theor. Chem. (2023)

13425 Bartłomiej Pigulski, Klaudia Misiak, Patrycja Męcik, Sławomir Szafert, Cycloaddition – Retro-Electrocyclization Click Reaction of Amine End-Capped Oligoynes with Tetracyanoethylene, Chem. Eur. J. (2023)

13426 Suocheng Chi, Yingzhe Yu, Minhua Zhang, Theoretical Insights into Midchain Radicals and Branching Characteristics in Solution Copolymerization of Ethylene and Vinyl Acetate, J. Phys. Chem. B (2023)

13427 Zu-Jia Lu, Yong Hu, Wen-Shuai Dong, et al., From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening, J. Phys. Chem. C (2023)

13428 Kainat, Sana Gul, Qaisar Ali, et al., Theoretical Modeling of B12N12 Nanocage for the Effective Removal of Paracetamol from Drinking Water, Computation, 11, 183 (2023)

13429 Lan Ma, Yuting Wu, Junqiao Zhou, et al., Multispectral method combined with molecular modelling to investigate the binding mechanisms of DBP and DIBP on pepsin, J. Mol.Liq. (2023) (Multiwfn was not properly cited!)

13430 Sami Ullah, Waqas Akram, Nabeel Shahzad, et al., “Novel 2-D Phosphorene-Based Drug Delivery System for Anti-HIV Zidovudine Drug to Enhance the Therapeutic Effects: A First-Principles Based Study”, Comput. Theor. Chem. (2023) (Multiwfn was not properly cited!)

13431 Bingchun Wang, Xinyi Zhang, Taotao Li, Miaogen Chen, Stability Trend Analysis of Light Lanthanide Complexes with a Fluorophenyl-dipicolinamide: A Quantum Chemical Study, ResearchSquare (2023)

13432 Jiahui Zhou, Shu Wang, Investigation of manganese-iron oxide nanocomposite immobilized on powdered activated carbon as an efficient activator of peroxymonosulfate for antibiotics degradation: Conjunction of adsorption, radical and nonradical processes, Environ. Res., 238, 117150 (2023)

13433 Xiujuan Wang, Jiayi Li, Juncheng Lei, et al., Fluorination effects probed in 4-fluoroacetophenone and its monohydrate, Phys. Chem. Chem. Phys. (2023)

13434 Yingying Zhang, Xiaoci Cui, Xin Wang, et al., Biomass-based indole derived fluorescence sensor composited with cellulose paper: Detection of picric acid in food and environment samples, Int. J. Biol. Macromol. (2023) (Multiwfn was not properly cited!)

13435 Yan Gao, Jie Lu, Qiuyan Liao, et al., Thermal annealing promoted room temperature phosphorescence: motion models and internal mechanism, Nat. Sci. Rev., nwad239 (2023)

13436 Pratik Dey, Anowar Hossain, Saikat Kumar Seth, et al., On the importance of unconventional Cu⋯π interaction in tetrachloro-bis(1,10-phenanthroline)-dicopper(II) complex: Insights from experiment and theory, J. Mol. Struct., 1295, 136642 (2023)

13437 Zu-Jia Lu, Yong Hu, Wen-Shuai Dong, et al., From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening, J. Phys. Chem. C (2023)

13438 Shiqin Sun, Yanshun Li, Ruixiang Sun, et al., Tailoring Zn-based diacidic functionalization of Deep eutectic solvent Catalyst: Green and efficient synthesis of ε-Caprolactam under mild conditions, Fuel, 357, 129777 (2023) (Multiwfn was not properly cited!)

13439 Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Theoretical investigations on structural, spectral, NBO, NLO and topology exploration (AIM, ELF, LOL, RDG) of piperazine-2,5-dione oxalic acid monohydrate, J. Mol. Struct., 1295, 136653 (2023)

13440 Haobam Kisan Singh, Upasana Nath, NIHARIKA KEOT, Manabendra Sarma, Exploring π-π Interactions and Electron Transport in Complexes Involving Hexacationic Host and PAH Guest: A Promising Avenue for Molecular Devices, Phys. Chem. Chem. Phys. (2023)

13441 Peiyuan Zuo, Junhao Jiang, Ruoqi Wang, et al., Poly(ether imide) Nanocomposites with BaTiO3@TiO2@SiO2 or BaTiO3@SiO2@TiO2 Fillers Improve Energy Storage Capacity and Dielectric Thermal Stability, ACS Appl. Nano Mater. (2023) (Multiwfn was not properly cited!)

13442 Meng Li, Xinjie Wan, Chunying Rong, et al., Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields, Phys. Chem. Chem. Phys. (2023)

13443 Chunlei Li, Shumin Wu, Peng Wang, et al., Perception of Insight in the Formation of Solid Electrolyte Interphase, Electrochim. Acta (2023)

13444 Shichao Sun, Fengxiang Zhou, Feifei Pan, et al., Hydrazine Hydrate-Initiated GO/PAN Composite Fiber Cyclization Reaction to Achieve Chemical Stabilization of PAN, ACS Sustainable Chem. Eng. (2023)

13445 Yuan Li, Xin Yao, Soham Samanta, et al., A cyclic deep-red bis-squaraine molecular scaffold for improving random laser performance, Dyes Pigments (2023)

13446 Fangyuan Cheng, Meilian Cao, Qing Li, et al., Electrolyte Salts for Sodium-Ion Batteries: NaPF6 or NaClO4? ACS Nano (2023) (Multiwfn was not properly cited!)

13447 Jingwei Meng, Teng Fei, Jinxiong Cai, et al., Energetic Bi-diazole 'Transformers' toward High Energy Thermostable Energetic Compounds, Mater. Chem. Front. (2023)

13448 Chang Liu, Han Chen, Lu Feng, et al., Theoretical insights into photo-induced behavior for 3-(1H-phenanthro[9,10-d]imidazol-2-yl)-9-phenyl-9H-carbazol-4-ol fluorophore: Solvation effects, J. Phys. Org. Chem. (2023)

13449 Ying Chen, Hangzhe Li, Yue Yin, et al., Effect of microplastics on the adherence of coexisting background organic contaminants to natural organic matter in water, Sci. Total Environ., 905, 167175 (2023)

13450 T. Kaviya, P. Rajkumar, N. Elangovan, et al., Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib, Chem. Phys. Impact (2023)

13451 Poonam Bhadoria, V. Ramanathan, Combined FTIR/Raman spectroscopic studies and ab initio electronic structure calculations of Dithiothreitol, Spectrochim. Acta A, 304, 123399 (2023)

13452 Zhiling Liu, Yonghong Yan, Yufeng Yang, Coordination-induced bond weakening in NiC3: An experimental and theoretical investigation, J. Chem. Phys., 159, 114304 (2023)

13453 Li Wan, Hang Zhang, Mengfei Qu, et al., Polyanion-induced single zinc-ion gel polymer electrolytes for wide-temperature and interfacial stable zinc-ion hybrid capacitors, Energy Storage Mater. (2023)

13454 Mengmeng Zhang, Zhilin Xi, Zhensen Gong, Yubo Dong, Reaction Mechanism of Nitrogen-Containing Heterocyclic Compounds Affecting Coal Spontaneous Combustion, ACS Omega (2023) (Multiwfn was not properly cited!)

13455 Guilherme Ferreira Martins, Thiago Sampaio Castro, Daví Alexsandro Cardoso Ferreira, Theoretical investigation of anion perfluorocubane, J. Mol. Model., 29, 319 (2023)

13456 Boan Tang, Jingxiang Zhong, Shutao Wang, et al., A supramolecular self-assembly material based on cucurbituril and cationic TPE as ultra-sensitive probe of energetic pentazolate salts, Def. Technol. (2023) (Multiwfn was not properly cited!)

13457 Guilherme Ferreira Martins, Thiago Sampaio Castro, Daví Alexsandro Cardoso Ferreira, Free radical formation via BDE-209 thermolysis in the precalciner of a cement kiln: Simulation and DFT study, Sci. Total Environ. (2023)

13458 Gan Cheng, Yujie Peng, Yang Lu, Mengni Zhang, Adsorption of Multi-Collector on Long-Flame Coal Surface via Density Functional Theory Calculation and Molecular Dynamics Simulation, Processes, 11, 2775 (2023)

13459 Özge Bağlayan, Cemal Parlak, Özgür Alver, An insight into the interaction of silicon decorated fullerene and single walled carbon nanotube towards umifenovir: DFT, QTAIM and molecular docking studies, Diamond Relat. Mater. (2023)

13460 Tapas Patel, Raviraj Pansuriya, Sanjay Mehra, et al., Photo and Temperature Responsive Novel Surface Active Ionic Liquid-Based Polymeric Hydrogel, J. Mol. Liq. (2023) (Multiwfn was not properly cited!)

13461 Long Chen, Xun Tang, Ruihong Liu, et al., Double-locked narrowband hybrid locally-excited and charge-transfer emitter exhibiting amplified spontaneous emission, The Innovation Materials, 1, 100026 (2023) (Multiwfn was not properly cited!)

13462 Elham Ezzatzadeh, Marziyeh Mohammadi, Mehdi Ghambarian, Zinatossadat Hossaini, Green synthesis and theoretical study of new 1,3,4-oxadiazoles: Application of Cu/Fe3O4@MWCNT magnetic nanocomposites, Appl. Organomet. Chem. (2023)

13463 Xiangze Meng, Yan Ye, Rui Yang, Computational and Experimental Study on the Mechanism of CO2 Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments, Macromol. (2023)

13464 P. Swarnamughi, M. Kumar, P. Manikandan, et al., Solvent impact on electronic, photochemical, molecular structure, topology studies, and the antihistamine activity of 2-(2-Benzylphenoxy)-N,N-dimethylethanamine, J. Mol. Liq., 390, 123077 (2023)

13465 Sehrish Sarfaraz, Muhammad Yar, Muhammad Umair Ashraf, Khurshid Ayub, Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction: Kinetic and thermodynamic aspects, Mater. Sci. Semicond. Proc., 168, 107840 (2023)

13466 Chuang Gong, Zhiyong Cao, Hairen Wang, et al., Experimental and theoretical investigations on new organic–inorganic silane/fullerol/α-SiC films with enhanced tribo-corrosion resistance, Coll. Surf. A (2023) (Multiwfn was not properly cited!)

13467 Lincai Peng, Weipeng Song, Junhua Zhang, et al., Solvent-promoted selective hydroxymethylation of biomass-derived furan compounds, ResearchSquare (2023) (Multiwfn was not properly cited!)

13468 B. Aysha Rifana, Johanan Christian Prasana, Naiyf S. Alharbi, et al., Solvent role in electronic energies, Experimental Vibrational studies, Surface and biological analysis of Ethyl Gallate: In-vitro Cytotoxicity assay, J. Mol. Liq. (2023)

13469 Xiaopei Wang, Xiaobo Cai, Li Chen, et al., Prediction of Cosolvent Effect on Solvation Free Energies and Analysis of Intermolecular Forces of Tizanidine Hydrochloride in Ethyl acetate + Methanol / Ethanol Mixtures, J. Mol. Liq. (2023) (Multiwfn was not properly cited!)

13470 Ibrahim Waziri, Hlonepho M. Masena, Tunde L. Yusuf, et al., Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(II), Ni(II), Cu(II), and Zn(II) complexes, New J. Chem. (2023)

13471 Qi Zhang, Jun Li, Benchmark computational investigations for the basic model of the salt-water complex: NaCl(H2O) and its anion NaCl(H2O)−, Phys. Chem. Chem. Phys. (2023)

13472 Fan Zhou, Lin Gao, Shunyan Cui, et al., Exploring the potential of magnetic persimmon tannins-based bio-adsorbent for Cd (II) ions removal from water: Experiment and DFT study, J. Water. Proc. Eng., 56, 104283 (2023) (Multiwfn was not properly cited!)

13473 Abdelmadjid Benmohammed, Merzouk Saidj, Ahmed Djafri, et al., Insight into (Z)-Ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate in-silico anti-SARS-CoV-2 performance: Synthesis, structural-spectral characterizations and DFT computations, J. Mol. Struct. (2023)

13474 Zhengyi Zhang, Hua Fang, Regulating fluorescent properties and ESIPT behavior of novel flavone-based fluorophore by replacing oxygen atom in proton donor/acceptor with sulfur atom: A TD-DFT study, J. Lumin., 265, 120209 (2023)

13475 Jianen Zhang, Mingjun Chen, Xiaojie Ren, et al., Effect of conjugation length on fluorescence characteristics of carbon dots, RSC Adv., 13, 27714 (2023)

13476 Adeel Mubarik, Faiza Shaq, Hao-Ran Wang, et al., Theoretically designing and evaluation of highly efficient small donor molecules for organic solar cells, ResearchSquare (2023) (Multiwfn was not properly cited!)

13477 Ricardo Alfredo Luna Mora, Francisco Barrera-Téllez, Karina Martínez-Mayorga, et al., Synthesis of bisindolyl diphenylene from its ketone derivatives by infrared irradiation supported on a natural clay, Can. J. Chem. (2023)

13478 Jiaju Shi, Wenjie Tao, Yusheng Zhou, Guodong Liang, Efficient room-temperature phosphorescence with tunable lifetime through light modulation from flexible polymer films, Chem. Eng. J., 475, 146178 (2023)

13479 Peixin Fu, Siyu Jin, Lili Zhang, et al., Structural evolution and stability of plutonium oxide clusters, Mol. Phys. (2023) (Multiwfn was not properly cited!)

13480 Emmanuel U. Ejiofor, Richard U. Ukpanukpong, Ernest C. Agwamba, et al., Reactivity and Structural Investigation of Tetrahydroneoprzewaquinone A as an Anti-Inflammatory Agent: An Experimental and Molecular Modeling Perspective, Polycycl. Aromat. Comp. (2023)

13481 Victoria M. Bassey, Obinna C. Godfrey, Innocent Benjamin, et al., Elucidating the efficacy of plant-derived triterpenoids for treating urinary tract infections: insights from experimental investigation, quantum chemical analysis, and molecular docking, Zeitschrift für Physikalische Chemie (2023) (Multiwfn was not properly cited!)

13482 Jin Wang, Xiaoqin Yang, Leilei Shen, et al., A new turn-on fluorescent probe for fast detection of diabetic biomarker beta-hydroxybutyrate in vitro, Spectrochim. Acta A, 304, 123437 (2024)

13483 Zixuan Xue, Pengrui Zhang, Qian Zhang, et al., Lithium isotope Separation by precipitation method coupled with solvent extraction with 1-Hydroxy-4-(p-toluidino) anthraquinone, J. Mol. Liq. (2023)

13484 Rogzheng Zhang, Yuangang Xu, Feng Yang, et al., A review of ultra-high temperature heat-resistant energetic materials, Def. Technol. (2023)

13485 Mahmoud A. S. Sakr, Mohamed A. Saad, Hazem Abdelsalam, et al., Electronic and optical properties of chemically modified 2D GaAs nanoribbons, Sci. Rep., 13, 15535 (2023)

13486 Xiaodan Zhu, Jiguang Li, Baiyi Zu, et al., Large-molecular-weight PVP-functionalized stacked upconversion nanoplates for high-performance individual marking, Cell. Rep. Phys. Sci., 4, 101572 (2023)

13487 Tanmay Sarkar, Reyno R. S., Keerthana S., Goreti Rajendar, Carbon Bond Catalysis: Dialkyl Sulfates, Alkyl Sulfonates and Alkyl Hal-ides as Catalysts in Acetal Forming and Related Reactions, ChemRxiv (2023)

13488 Yinwu Li, Huayu Liang, Yubang Liu, et al., Unraveling the Role of Silyl and Silane in Si–Ni Catalysts for Hydrogenation, ACS Catal., 13, 13008 (2023)

13489 Javedkhan Pathan, Sana Quraishi, Sourav Das, et al., Exploring Benzene Ru(II) Complexes of 2-Subsitituted Quinoline/Napthyridine Ligands: Synthesis, Biomacromolecular Binding and DFT Investigations, J. Mol. Struct. (2023)

13490 Hero Khan Pathan, Ghazala Khanum, Rabia Javed, et al., Quantum Computational, Spectroscopic Characterization, Hirshfeld Analysis & Molecular docking Studies on p-Toluenesulfonic Acid (p-TSA) or Tosylic Acid, Chem. Phys. Impact (2023) (Multiwfn was not properly cited!)

13491 Zhen Wu, Leping Xiao, Ruoyu Xu, et al., UV-Light-Induced Morphological Transformation of Spiropyran Assemblies from Irregular Sheet-like Structures to Nanospheres, Langmuir (2023)

13492 Xin Wen, Xiaonan Xing, Wen-Zhen Zhang, et al., DFT Studies on the Effect of Additives on Stereoselectivity in the Polymerization of Styrene Catalyzed by Rare Earth Metal Complexes, New J. Chem. (2023)

13493 Zhaofeng Dai, Bohan Shao, Qicheng Chen, et al., Synergistic Advancement of Molecular Design and Dual Encapsulation Technology for High-Performance Room-Temperature Barocaloric Refrigeration Materials, Adv. Funct. Mater. (2023)

13494 Nimra Maqsood, Muhammad Ans, Shaimaa A.M. Abdelmohsen, et al., Effect of π-spacers on quinoxaline centered framework toward efficient organic solar cells, Mater. Sci. Semicond. Proc., 168, 107846 (2023) (Multiwfn was not properly cited!)

13495 Hanlin Gan, Qinglin Jiang, Yuguang Ma, A theoretical study on π-stacking and ferromagnetism of perylene diimide radical anion dimer, Phys. Chem. Chem. Phys., (2023)

13496 Yan Gao, Kai Zhang, Zhou Lu, Xiaojun Wu, Fluorination and Conjugation Engineering Synergistically Enhance the Optoelectronic Properties of Two-Dimensional Hybrid Organic–Inorganic Perovskites, ACS Appl. Mater. Interfaces (2023)

13497 Chunyan Xiong, Kang Kan, Ziyun Xie, et al., A Green and Efficient Solvent for Simultaneously Leaching Co and Li from Spent Li-Ion Batteries: Dicarboxylated Polyethylene Glycol, ACS Sustainable Chem. Eng. (2023) (Multiwfn was not properly cited!)

13498 Hao Yu, Peiyuan Tian, Ningxu Han, et al., Nitrogen Atom Induced Contrast Effect on the Mechanofluorochromic Characteristics of Anthracene-Based Acceptor-Donor-Acceptor Fluorescent Molecules, Chem. Asian J. (2023)

13499 Poonam Bhadoria, Venkatnarayan Ramanathan, Sulfur Centered Hydrogen Bonding in Thioglycolic Acid and Its Clusters: A Computational Exploration, J. Phys. Chem. A (2023)

13500 Ziwen Ying, Ruzhen Zhao, Guixuan Wu, et al., A study on the preparation of V2O5 from NH4V3O8 based on thermal decomposition including the thermal decomposition temperature effect, mechanism and kinetics, Chem. Eng. Res. Des. (2023)

13501 Chang Guo, Chao Song, Qi Wang, et al., Effects of Au6 and Au20 Adsorption Sites of Cyromazine–Au Complexes by Raman Spectroscopy and Density Functional Theory, Langmuir (2023)

13502 Gavin A. McCarver, Taner Yildirim, Wei Zhou, Controlling the CO2 Reduction Reaction through Dual-Atom Catalysts Embedded in Expanded Porphyrins: A DFT Study, ChemRxiv (2023)

13503 Jing Wei, Jiayi Li, Zheye Jiang, et al., Improved electrochemical detection of copper ions in nitrogen doped ta-C films for marine corrosive monitoring, Electrochim. Acta, 469, 143250 (2023)

13504 Chen Wang, Weixin Kong, Zhangfeng Dong, et al., Alcohol regulated phase change absorbent for efficient carbon dioxide capture: Mechanism and energy consumption, J. Environ. Sci. (2023)

13505 Saba Abidab, Muhammad Khalid, Muhammad Sagirc, et al., Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach, RSC Adv., 13, 28076 (2023)

13506 Jia-Rui Wu, Gengxin Wu, Dongxia Li, et al., Grinding-induced supramolecular charge-transfer assemblies with switchable vapochromism toward haloalkane isomers, Nat. Commun., 14, 5954 (2023)

13507 Carlos Pedro G. do Nascimento, Mateus S. M. A. Costa, Jessica M. A. Freire, et al., Degradation of xanthene-based dyes by photoactivated persulfate: experimental and computational studies, Photochem. Photobiol. Sci. (2023)

13508 Hajime Hirao, Enhua Zhang, Bidirectional Charge Transfer at the Heme Iron in Reversible and Quasi-irreversible Cytochrome P450 Inhibition, Inorg. Chem. (2023)

13509 Yunlu Li, Xinzhong Wang, Mei Xue, Touching the density limits of energetic materials by molecular design, New J. Chem. (2023)

13510 Ping Li, Cefeng Zhou, Wenjing Li, et al., Promoting through-space charge transfer-based TADF via rational alignment of quasi-planar donor and acceptor in solid state, Sci. China Mater. (2023)

13511 Lei Xu, Yan Gao, Zi-Heng Feng, et al., Insight into Understanding the Inverse Isotope Effect in a One-Dimensional Spin-Peierls-Type Molecular Solid, J. Phys. Chem. C (2023)

13512 Chao Qin, Lei Xiang, Yi-Ze Wang, et al., Binding interaction of environmental DNA with typical emerging perfluoroalkyl acids and its impact on bioavailability, Sci. Total. Environ. (2023) (Multiwfn was not properly cited!)

13513 Shaofen Yu, Yamin Song, Yuxiang Bu, Xinyu Song, Conjugated Coupler Curvature Enhances Magnetic Spin Coupling in π-Diradicals, New J. Chem. (2023)

13514 Zhiwei Zeng, Zichang Zhao, Zhaoyang Yin, et al., Assembling Nitroamino and Amino Groups on a Pyrazole-1,3,4-Oxadiazole Framework for the Construction of High-Performance and Insensitive Energetic Materials, Synlett (2023)

13515 Wu-Jingyun Zhou, Xiaoning Yu, Chen Chen, et al., Organocatalytic Asymmetric [4 + 2] Cyclization of Azadienes with Azlactones: Access to Chiral 3-Amino-δ-Lactams Derivatives, J. Org. Chem. (2023) (Multiwfn was not properly cited!)

13516 A. Exlonk Gil, Cacier Z. Hadad, Reaction Mechanism and Effect of Substituent in Direct Bromination of Indoles, ChemistrySelect (2023)

13517 Xin Ren, Donggang Tao, Shuai Cui, et al., Double-chain conjugated carbonyl polymer cathode for rechargeable magnesium batteries: Constructing active sites for reversible storage of bivalent magnesium cations, Energy Storage Mater., 63, 102992 (2023)

13518 C. Geetha Priya, B.R. Venkatraman, S. Sowrirajan, et al., Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies, Chem. Phys. Impact (2023)

13519 Peng Liu, Rongyu Pan, Bingqing Li, et al., Mild and Efficient Method for the In Situ Preparation of High-Quality MXene Materials Enabled by Hexafluoro Complex Anion Contained Salts Etching, Adv. Funct. Mater. (2023) (Multiwfn was not properly cited!)

13520 Luxi Cao, Yaru Liu, Bei Ma, et al., Discovery of natural multi-targets neuraminidase inhibitor glycosides compounds against influenza A virus through network pharmacology, virtual screening, molecular dynamics simulation, and in vitro experiment, Chem. Biol. Drug Des. (2023)

13521 Huichao Lu, Qihang Wang, Jiahang Chen, et al., Electrolyte Solvation Regulation Engineering Promotes Li-SPAN Battery without Esters, Energy Storage Mater. (2023) (Multiwfn was not properly cited!)

13522 Hongbing Shi, Junxian Chen, Shengping Yu, DFT study on adsorption of small gas molecules on Pt-capped armchair and zigzag single-walled carbon nanotubes, Mater. Today Commun., 37, 107200 (2023)

13523 Daoyue Xie, Huinan Che, Juan Chen, Yanhui Ao, Visible-light-driven photocatalytic degradation of a typical UV filter by a novel composite photocatalyst: DFT calculation, degradation pathway, and toxicity evolution, Chem. Eng. J. (2023)

13524 Jon Uranga, Fabian Rabe von Pappenheim, Kai Tittmann, Ricardo A. Mata, Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes: A Theoretical Study, J. Phys. Chem. B (2023)

13525 Ying-Ru Zheng, Zhi-Lei Chai, Yi-Fan Ding, et al., Exploring the effects of counterions and solvents on binuclear and tetranuclear Cu(II) oligo(N,O-donor) salamo-based complexes, J. Mol. Struct. (2023)

13526 Kefan Wang, Shanyu Zhang, Xiao Zhou, et al., Unambiguous discrimination of all 20 proteinogenic amino acids and their modifications by nanopore, Nat. Methods (2023)

13527 Qingbin Pan, Jing Wang, Hongzhou Chen, et al.,Piezo-photocatalysis of Sr-doped Bi4O5Br2/Bi2MoO6 composite nanofibers to simultaneously remove inorganic and organic contaminants, J. Water. Proc. Eng., 56, 104330 (2023)

13528 Celia Adjal, Vicente Timón, Nabila Guechtouli, et al., The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon, J. Phys. Chem. A (2023)

13529 Wanxiang Zhang, Guoxuan Li, Zhengrun Chen, et al., Efficient capture of benzene and its homologues volatile organic compounds with protic [MIM][NTF2] and aprotic [EMIM][NTF2] ionic liquids: Experimental and computational thermodynamics, J. Environ. Chem. Eng., 11, 111124 (2023)

13530 Mengtao Sun, Xijiao Mu, Calculation of Nonlinear Optical Properties, in Computational Simulation in Nanophotonics and Spectroscopy, 79 (2023)

13531 Mengtao Sun, Xijiao Mu, Calculation and Analysis of Electron Transition Spectra, in Computational Simulation in Nanophotonics and Spectroscopy, 49 (2023)

13532 Mengtao Sun, Xijiao Mu, Vibration Spectrum Calculation and Analysis, in Computational Simulation in Nanophotonics and Spectroscopy, 65 (2023)

13533 Sheryl Cherian Parakkal, Riya Datta, S. Muthu, et al., Solvent-solute interaction, Thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2h)-furanone derivatives, J. Mol. Liq. (2023)

13534 Meiyi Zhang, Mingzhe Li, Jiaoni Pan, et al., Solvation effect on photophysical properties and ESIPT behaviours for 2-benzooxazol-2-yl-6-thiophen-2-yl-phenol fluorophore: a theoretical study, Mol. Phys. (2023)

13535 Pramod Kumar, Vijay Kumar Bhardwaj, Rituraj Purohit, Highly robust quantum mechanics and umbrella sampling studies on inclusion complexes of curcumin and β-cyclodextrin, Carbohyd. Polym. (2023)

13536 Dorna Bijani, Reza Ghiasi, Sahar Baniyaghoob, A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex, Opt. Quantum Elect., 55, 1074 (2023)

13537 Ping Li, Yewen Zhang, Wenjing Li, et al., Achieving narrowband emissions with tunable colors for multiple resonance-thermally activated delayed fluorescence materials: Effect of Boron/Nitrogen number and position, Phys. Chem. Chem. Phys. (2023)

13538 Mohamed Ismael, Esraa Eladel, Mahmoud Abd El-Daim El-Taher, et al., Structural Design, and Biological Assessment of Co2+, Ni2+, Cu2+and Zn2+ complexes with N-(phenyl)-2-imino-2H-chromene-3-carboxamide, Inorg. Chem. Commun. (2023)

13539 Joyanna Elsa Noble, Cheriyan Ebenezer, Rajadurai Vijay Solomon, Trianglimine-Mediated Selective Sieving of Cis Isomer from the Mixture of Dihaloethenes: A Combined Molecular Dynamics and DFT Investigation, ChemPhysChem (2023)

13540 Guisu Yu, Shuainan Ni, Yun Gao, et al., Recovery of rare earth metal oxides from NdFeB magnet leachate by hydrophobic deep eutectic solvent extraction, oxalate stripping and calcination, Hydrometallurgy (2023) (Multiwfn was not properly cited!)

13541 Xuntao Jiang, Yuxiao Zhang, Xia Wu, et al., The regulation of protein crystallization using choline chloride precipitant and its mechanism, J. Mol. Liq., 390, 123187 (2023) (Multiwfn was not properly cited!)

13542 Hao Zhang, Lukun Feng, Yuhai Guo, et al., Stress-Stabilized Crystalline Phases of Ultrahigh Molecular Weight Polyethylene under Tensile Stress, ACS Macro Lett., 12, 1379 (2023)

13543 Jing Chen, Andreas L. Vishart, Stephan P. A. Sauer, Kurt V. Mikkelsen, Theoretical Investigations of Dye-Sensitized Solar Cells, J Nanotechnol Nanomaterials, 4, 38 (2023)

13544 Shuang Yi, Shunnan Jiang, Kaiti Wang, et al., Electronic Modulation Induced Luminescence from Triphenylamine Derivative and Temperature Sensor Application, Adv. Opt. Mater. (2023)

13545 Aleksei A. Anisimov, Ivan V. Ananyev, Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy, J. Chem. Phys., 159, 124113 (2023)

13546 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, et al., An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures, J. Mol. Liq. (2023)

13547 Jing Wu, Zhan Ling, Yunzi Feng, et al., Kokumi-Enhancing Mechanism of N-l-lactoyl-l-Met Elucidated by Sensory Experiments and Molecular Simulations, J. Agric. Food Chem. (2023)

13548 Yaqiang Li, Chengzhi Li, Ruopeng Li, et al., Experimental and Theoretical Study of the New Leveler Basic Blue 1 during Copper Superconformal Growth, ACS Appl. Mater. Interfaces (2023)

13549 Qiang Gao, Yutong Shi, Huimin Wen, et al., Asepterpenedol A, a novel indole sesquiterpene with a rare 7/6/5/5/6/6-hexacyclic scaffold from a marine-derived fungus Chloridium sp. NBU3282, J. Mol. Struct. (2023)

13550 Yongjie Dan, Huan Luo, Pengjian Gong, et al., Structural, Energetic and Dynamic Investigation of Poly(ethylene oxide) in Imidazolium-Based Ionic Liquids with Different Cationic Structures, Phys. Chem. Chem. Phys. (2023)

13551 Xiaocong Yao, Ji Mu, Yi Zheng, et al., Tailoring the adsorption behaviors of flucytosine on BnNn (n = 12, 16, 20, and 24) nanocage scaffolds: A computational insight on drug delivery applications, Coll. Surf. A (2023)

13552 Yi Wa, Yutuo Zheng, Xinrui Miao, et al., Leveraging the Relative Strengths of Hydrogen and Halogen Bonds to Control Nanostructures, Surf. Interf. (2023) (Multiwfn was not properly cited!)

13553 Can Xu, Xian-Wei Hu, Jiang-Yu Yu, et al., Raman spectroscopy and quantum chemical calculation on YCl3-KCl molten salt system, Rare Metals (2023)

13554 Zhi-yao Wang, Zhi-gang Fang, Li-e Liu, Ting-hui Wu, Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals, J. Mol. Model. (2023)

13555 Muhammad Ashfaq, Muhammad Nawaz Tahir, Georgii Bogdanov, et al., Crystal structure, supramolecular assembly exploration by Hirshfeld surface analysis and DFT inspection of the synthesized functionalized crystalline anilide, J. Mol. Iran. Chem. Soc. (2023)

13556 Xuancheng Sun, Chunyang Zheng, Dunjia Wang, Microwave-assisted solvent-free synthesis, Hirshfeld surface analysis and DFT studies of 1-(hydroxymethyl)-pyrazoles, J. Mol. Struct. (2023)

13557 Wenyuan Xu, Siqi Liu, Junjie Fan, et al., Mechanism of disproportionation of methylchlorosilanes by ZSM-5(3T)@MIL-53(Al) core–shell catalyst, Mol. Phys. (2023)

13558 Mingyi Liu, Hanchun Chen, Pengfei Xiao, Haodong Ji, Sulfite activation by Jahn-Teller-driven oxygen vacancies Cu-Mn composite oxide for chlortetracycline degradation, J. Hazard. Mater., 461, 132658 (2023)

13559 Bing Lu, Gang Wang, Lin Zhao, et al., Bimetallic capture sites on porous La/Bi hydroxyl double salts for efficient phosphate adsorption: Multiple active centers and excellent selective properties, Chemosphere (2023) (Multiwfn was not properly cited!)

13560 Safinaz H. El-Demerdash, Shaimaa F. Gad, Ibrahim M. El-Mehasseb, Khaled E. El-Kelany, Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity, Heliyon, 9, E20542 (2023)

13561 Yan Wang, Shiyu Zuo, Cheng Zeng, et al., Unraveling the single-atom Fe–N4 catalytic site selectivity generate singlet oxygen via activation of persulfate: Polarizing electric fields changes the electron transfer pathway, Chemosphere (2023) (Multiwfn was not properly cited!)

13562 Eze A. Adindu, Obinna C. Godfrey, Eyuwa I. Agwupuye, et al., Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking, Chem. Phys. Impact, 7, 100296 (2023)

13563 Chenjing Dai, Cheng Meng, Shujuan Liu, et al., A thermal-responsive hydrogel to capture uranium(VI) from aqueous solution: properties and mechanism, J. Radioanal. Nucl. Chem. (2023)

13564 Tarun Chaudhary, Manoj Kumar Chaudhary, Sudha Jain, et al., The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular docking studies of isococculidine, J. Mol. Liq., 391, 123212 (2023)

13565 Vlada V. Petrova, Anton V. Domnin, Yuri B. Porozov, et al., Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topology, J. Comput. Chem. (2023)

13566 Lei Cheng, Qing Li, Yi-Zhou Xu, et al., Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells, Theor. Chem. Acc., 142, 103 (2023)

13567 Niranjana S. V., Chethan B. S., Mahesha, et al., In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study, J. Biomol. Struct. Dyn. (2023)

13568 R. V. Rumyantsev, M. A. Katkova, G. S. Zabrodina, S. Y. Ketkov, FEATURES OF DICYANAMIDE BINDING TO A POLYNUCLEAR METALLAMACROCYCLIC COPPER COMPLEX, J. Struct. Chem., 64, 1635 (2023)

13569 Chunhai Yang, Xue Li, Ning Zhou, et al., Theoretical study on intra-molecule interactions in TKX-50, Phys. Chem. Chem. Phys. (2023)

13570 Muhammad Javed, Muhammad Usman Khan, Riaz Hussain, et al., Deciphering the electrochemical sensing capability of novel Ga12As12 nanocluster towards chemical warfare phosgene gas: insights from DFT, RSC Adv., 13, 28885 (2023)

13571 Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Strong carbon – noble gas covalent bond and fluxionality in hypercoordinate compounds, Phys. Chem. Chem. Phys. (2023)

13572 Sofian Gatfaoui, Noureddine ISSAOUI, Aleksandr S. Kazachenko, et al., Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material: experimental, theoretical and in silico investigation, Zeitschrift für Physikalische Chemie (2023)

13573 Chengyue Tian, Wenyu Huang, Zishen Wei, et al., Photocatalytic degradation of different antibiotics by TiO2-carbon composites: a case study of tetracycline and ciprofloxacin, New J. Chem. (2023)

13574 Jackson J. Alcázar, Alessandra C. Misad Saide, Paola R. Campodónico, Reliable and accurate prediction of basic pK_a values in nitrogen compounds: the pK_a shift in supramolecular systems as a case study, J. Cheminfo., 15, 90 (2023)

13575 Esther S. Areas, Bruno P. Rodrigues, Ana Carolina C. do Nascimento, et al., Photoluminescent and Magnetic Properties of Mononuclear Lanthanide-Based Compounds Containing the Zwitterionic Form of 4-Picolinic Acid as a Ligand, J. Braz. Chem. Soc. (2023)

13576 Yameng Wan, Xiaoqiang Gao, Ruiai Wang, et al., Research on solubility behavior of iminostilbene in twelve mono-solvents: Measurement, modeling, molecular simulation and thermodynamic properties, J. Chem. Thermodyn., 188, 107182 (2024)

13577 Yameng Wan, Yanxun Li, Keyu Chen, et al., Investigation on solid-liquid equilibrium behavior of 4-cyanobenzoic acid in fourteen mono-solvents: Determination, correlation, molecular simulation and thermodynamic analysis, J. Mol. Liq. (2023)

13578 Fatemeh Kenari, Studies on glutathione conjugation reactions of some cyclic chalcone analogs to seek reactivity-biological activity relationships, PhD thesis of University of Pécs (2023)

13579 Tianqi Liu, Peipei Tao, Xiaolin Wang, et al., Ultrahigh-printing-speed photoresists for additive manufacturing, Nat. Nanotech. (2023)

13580 Minhao Li, Zeming Wang, Hong Chen, et al., Metal charge-directed enantiodivergent asymmetric transfer hydrogenation of ketones, Chem (2023)

13581 Shuaishuai Yan, Fengxiang Liu, Yu Ou, et al., Asymmetric Trihalogenated Aromatic Lithium Salt Induced Lithium Halide Rich Interface for Stable Cycling of All-Solid-State Lithium Batteries, ACS Nano (2023)

13582 Jawher Makhlouf, Atazaz Ahsin, Youness El Bakri, et al., Insight into a novel cobalt complex with promising electric energy stocker properties: A combined DFT and experimental study, Inorg. Chem. Commun., 158, 111537 (2023)

13583 Anusuya Saha, Bishwajit Ganguly, Exploiting the (–C–H···C–) Interaction to Design Cage-Functionalized Organic Superbases and Hyperbases: A Computational Study, ACS Omega (2023)

13584 Zhao-Xu Wang, Wen-Hai Zhang, Gangqiang Yu, et al., Defect-free PEO membrane fabrication by hydrogen bonding coupling thermal annealing for carbon capture, Chem. Eng. Sci., 282, 119354 (2023)

13585 Chong-Yang Li, Han Xu, Pei-Ming Cheng, et al., From Helices to Crystals: Multiscale Representation of Chirality in Double-Helix Structures, J. Am. Chem. Soc. (2023)

13586 Charlene Harriswangler, Juan C. Frías, M. Teresa Albelda, et al., Donor Radii in Rare-Earth Complexes, Inorg. Chem. (2023)

13587 Junjie Xu, Yanchi Yao, Chao Zhu, et al., Unveiling enhanced electron-mediated peroxymonosulfate activation for degradation of emerging organic pollutants, Appl. Catal. B, 341, 123356 (2024)

13588 Zilin Gao, Wenbo Huang, Manli Liu, et al., Highly efficient construction of multi-substituted aminopyrazoles derivatives via iodine-mediated three-components reaction as potential anticancer agents, Green Chem. Lett. Rev., 16, 2264324 (2023)

13589 Rongzheng Zhang, Yuangang Xu, Feng Yang, et al., Synthesis, characterization and properties of new heat resistant energetic materials based on two C–C bridged pyrazole and benzene skeletons, CrystEngComm (2023) (Multiwfn was not properly cited!)

13590 Zhengyi Zhang1, Hua Fang, Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight, Theor. Chem. Acc., 142, 109 (2023)

13591 Wenyu Ye, Jian Hao, Junyi Zhang, et al., Atomic scale microparameter analysis of modified natural ester molecules related to impulse discharge characteristics under electric field, Renewable Energy, 219, 119394 (2023)

13592 Chunli Wang, Wenjing Li, Chunli Gou, et al., Dehydration of gypsum waste to recyclable anhydrite using a nano-film reservoir under ambient conditions, Green Chem. (2023)

13593 Fanxiao He, Jin Yu, Hui Li, Yang Wu, Adsorption mechanism of amino acid ionic liquids on the N-doped graphene surface for electrochemical double layer capacitors: A density functional theory study, J. Taiwan Inst. Chem. Eng., 152, 105163 (2023)

13594 Mingyang Shi, Gang Jiang, Xiujuan Cheng, et al., The capture performance of An-MOF for fission gases: Insight from DFT and AIMD calculations, Micropor. Mesopor. Mater., 363, 112838 (2024)

13595 Han Jia, Jinyong Song, Yuqian Sun, et al., Novel Molecular Insights into the Effects of Ethoxy Group Number on Emulsification and Viscosity Reduction of Anionic–Nonionic Surfactants, Energy Fuels (2023) (Multiwfn was not properly cited!)

13596 R. Godwini, J. Clemy Monicka, S. Grace Victoria, Solvation Impact on the Geometry and Electrical Properties of Flufenoxuron: A Topological and Spectral Insight by DFT Approach, J. Mol. Liq. (2023)

13597 Xiangdong Ding, Bin Yang, Zhongling Liu, et al., A novel intramolecular charge transfer-based near-infrared fluorescent probe with large Stokes shift for highly sensitive detection of cysteine in vivo, Anal. Chim. Acta, 1280, 341873 (2023)

13598 Wenhui Li, Linlin Fan, Yunren Qiu, Insight into the shear stability of the polymer-metal complexes: Experiment and density functional theory studies, Polymer, 286, 126403 (2023)

13599 Nassima Bachir, Samir Kenouche, Jorge I. Martínez-Araya, The effect of interactions on the sensitivity of Csingle bondNO trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis, J. Mol. Graph. Model., 126, 108645 (2024)

13600 Lin Cao, Wei Wang, Jia Cheng, et al., Synergetic Inhibition and Corrosion-Diagnosing Nanofiber Networks for Self-Healing Protective Coatings, ACS Appl. Mater. Interfaces (2023)

13601 Bailing Xu, Xiaoyu Wang, Xinyuan Zhang, et al., An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis, Mol. Inform. (2023)

13602 Giulio Bresciani, Jakub Cervinka, Hana Kostrhunova, et al., N-Indolyl diiron vinyliminium complexes exhibit antiproliferative effects in cancer cells associated with disruption of mitochondrial homeostasis, ROS scavenging, and antioxidant activity, Chem. Biol. Interact., 385, 110742 (2023)

13603 Ying Wang, Weichi Chen, Yilei Lai, Abing Duan, Activation Model and Origins of Selectivity for Chiral Phosphoric Acid Catalyzed Diradical Reactions, J. Am. Chem. Soc. (2023)

13604 Li Tong, Yi-Fan Ding, Xun Li, et al., Synthesis, crystal structure, fluorescence properties, and theoretical studies of a dinuclear Ni(II) complex derived from a quinoline-containing half-salamo-type ligand, J. Coord. Chem. (2023)

13605 Gonggong Lu, Xiang Li, Wei Li, et al., Thermo-activated periodate oxidation process for tetracycline degradation: Kinetics and byproducts transformation pathways, J. Hazard. Mater., 461, 132696 (2024)

13606 R. Rajasekar, T.S. Renuga Devi, S. Janani, et al., Molecular structure, physicochemical properties, Impact of solvents ionization potential, electron occupancy, inhibition constant, and stabilization energy investigations of 4-Acetamido benzoic acid, Chem. Phys. Impact (2023)

13607 Isabel Garc´ıa-Santos, C.M. Lokesh, V. Karthik, et al., 2-D polypseudo-rotaxane network in (4Z,N'Z)-N’-(amino(pyridine-2-yl)methyl)isonicotionhydrazonic (apminh) Pb(II) complex: Synthesis, Structural and Quantum computational studies, J. Mol. Struct. (2023)

13608 Wei-Lu Ding, Junwu Chen, Yumiao Lu, et al., Electron Density Learning of Z-Bonds in Ionic Liquids and Its Application, J. Phys. Chem. Lett., 14, 9103 (2023)

13609 Xude Yu, Hengyuan Liu, Sida Ling, et al., Microfluidic Printing of Vertically-Oriented Nanosheets/MOFs Hetero-Interface for Intensive Pseudocapacitive Storage, Small (2023)

13610 Reza Ghiasi, Maryam Rahimi, Asal Yousefi Siavoshani, Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation, Russ. J. Phys. Chem. (2023)

13611 N. S. Panina, T. M. Buslaeva, A. I. Fischer, Activation of H2 Molecules on Platinum and Platinum–Vanadium Clusters: DFT Quantum Chemical Modeling, Kin. Catal., 64, 588 (2023)

13612 Changrui Liu, Changyu Zhao, Lanjun Wang, et al., Biodegradation mechanism of chlorpyrifos by Bacillus sp. H27: Degradation enzymes, products, pathways and whole genome sequencing analysis, Environ. Res. (2023) (Multiwfn was not properly cited!)

13613 David Bradley, Bethany K Hillier, Martin D. Peeks, Electronic delocalization in charged macrocycles is associated with global aromaticity, Chem. Commun. (2023)

13614 Hamid Hadi, Hitler Louis, Terkumbur E. Gber, Festus O. Ogungbemiro, Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4), Heliyon (2023) (Multiwfn was not properly cited!)

13615 Feiyang Yin, Hua Fang, Atomic electronegativity-dependent intramolecular hydrogen bond and fluorescence characteristics of novel scaffold-based fluorophore: a TD-DFT study, Photochem. Photobiol. Sci. (2023)

13616 Yang Cheng, Chao Ding, Hui Wang, et al., Significant influence of water molecule on the SO3 + HCl reaction in the gas phase and at the air-water interface, Phys. Chem. Chem. Phys. (2023)

13617 Rimpi Devi, Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: Search for stable and potential energetic materials, Comput. Theor. Chem., 1229, 114352 (2023)

13618 Jie Tuo, Jilong Wang, Xianchen Gong, et al., Ferrierite nanosheets with preferential Al locations as catalysts for carbonylation of dimethyl ether, Fuel, 357, 130001 (2023) (Multiwfn was not properly cited!)

13619 Hamidreza Jouypazadeh, Hossein Farrokhpour, Esmail Vessally, The Adsorption of Sulfur Mustard Chemical Warfare Agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study, Comput. Theor. Chem. (2023)

13620 Xiao-Xia Li, Ming-Xia Du, Chen-Yin Ma, et al., A more flexible long-chain bis(salamo)-like fluorescent probe based on FRET and ICT effects for the identification of aluminum ion in the environment and plants, J. Mol. Struct., 1295, 136792 (2024)

13621 Yuanchen Shen, Haoyuan Qu, Guanglu Wu, Molecular Insights into Cucurbit[8]uril−Mediated Complexes: Enhanced Interaction Cooperation towards Pseudostatic Dynamics, J. Mol. Liq. (2023)

13622 Rongtao Zhou, Xian He, Hao Wu, et al., The roles played by anionic and cationic species in the curing process of aromatic nitrile resins, Mater. Today Commun., 37, 107263 (2023)

13623 Zixuan Li, Zhangyi Xiong, Heli Pan, et al., Graphene Oxide-Based Aluminum Complex Ion Supercapacitor, ACS Appl. Energy Mater. (2023)

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13625 Rachid Boutiddar, Khalid Abbiche, Moulay Driss Mellaoui, et al., Insights into the mechanism of [3+2] cycloaddition reactions between N-benzyl fluoro nitrone and maleimides, its selectivity and solvent effects, J. Comput. Chem. (2023)

13626 Ibrahim H. Eissa, Reda G. Yousef, Hazem Elkady, et al., A Theobromine Derivative with Anticancer Properties Targeting VEGFR-2: Semisynthesis, in silico and in vitro Studies, ChemBioChem, 12, e202300066 (2023) (Multiwfn was not properly cited!)

13627 Sukdev Majumder, Debadrita Roy, Kanak Roy, et al., Exploring the Subsistence of Solvation Consequences of l-Asparagine and l-Glutamine Prevailing in Aqueous Ionic Liquid Solutions by Physicochemical and Computational Investigations, J. Chem. Eng. Data (2023) (Multiwfn was not properly cited!)

13628 Sadegh Kaviani, Mohammad Khajavian, Irina Piyanzina, et al., Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen, J. Mol. Graph. Model., 126, 108647 (2023)

13629 Tianjiao Fan, Senqiang Zhu, Xudong Cao, et al., Tailored Design of π-Extended Multi-Resonance Organoboron using Indolo[3,2-b]Indole as a Multi-Nitrogen Bridge, Angew. Chem. Int. Ed. (2023)

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13631 Abdelfattah CHERIF Abdelfattah CHERIF, Importance of solvents role in molecular and electronic properties, DFT, spectroscopic, Electron-hole transition, chemical reactivity, topology and molecular docking investigations of (±)-2-(2-{4-[(4-chlorophenyl)-phenylmethyl] piperazin-1-yl} ethoxy)ethanol, J. Mol. Liq. (2023)

13632 Zibin Pan, Qingqiang Gao, Zuliang Chen, Removal of As(Ⅲ) and As(Ⅴ) from mine groundwater using bimetallic Fe/Cu nanoparticles, Process. Saf. Environ., 180, 192 (2023) (Multiwfn was not properly cited!)

13633 Kean Chen, Xiaohui Shen, Laibing Luo, et al., Correlating the Solvating Power of Solvents with the Strength of Ion-Dipole Interaction in Electrolytes of Lithium-ion Batteries, Angew. Chem. Int. Ed. (2023)

13634 Aravindhan R., Jianping Hu, M. Ummal Momeen, Role of the solvent polarity on the optical and electronic characteristics of 1-iodoadamantane, RSC Adv., 13, 29489 (2023)

13635 Susovan Beraa, Sudip Bhuniaa, Rosa M. Gomila, et al., Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in three ionic cobalt complexes: X-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces, RSC Adv., 13, 29568 (2023)

13636 T. Gobi, N. Elangovan, S. Sowrirajan, et al., Synthesis, Characterization, DFT, Vibrational analysis (FT-IR and FT-Raman), Topology and Molecular docking studies of 3,3′-((1E,1′E)-((sulfonylbis(4,1-phenylene)) bis (azaneylylidene)) bis (methaneylylidene)) diphenol, J. Mol. Struct. (2023)

13637 Tongge Xu, Xiu Yin, Chunguang Zhai, et al., Realizing long range π-conjugation in phenanthrene and phenanthrene-based molecular crystals for anomalous piezoluminescence, Chem. Sci. (2023)

13638 Weiming Wang, Haoyu Ma, Yajing Li, et al., Salt-Induced Coil–Globule Transition of Sulfonate-Modified HPAM is Affected by the Branched Chain Length, Langmuir (2023)

13639 Li Zhang, Feng Wu, Qiongyu Zou, et al., A novel dopamine electrochemical sensor based on multiwall carbon nanotubes-cetyltrimethylammonium bromide/nitrogen doped ultra-thin carbon nanosheets composites modified glassy carbon electrode, Microchem. J., 195, 109485 (2023)

13640 Hao Zhang, Chenyang Tian, Ziqi Zhang, et al., Concretized structural evolution supported assembly-controlled film-forming kinetics in slot-die coated organic photovoltaics, Nat. Commun., 14, 6312 (2023)

13641 Rais Ahmad Khan, Mohammad H. Jaafar, Arman D. Hadi, Ali Alsalme, Luminescent Heterobimetallic Au(I)/Ag(I) Complex Stabilized by a Unique Acetylide Fragment: A Spectroscopic and Computational Study of Aurophilic ‒ Argentophilic Interactions, J. Mol. Struct. (2023)

13642 Abdulrahman Allangawi, Naveen Kosar, Khurshid Ayub, et al., Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction, ACS Omega (2023)

13643 Saadia Haq, Uzma Shoukat, Iqra Shafiq, et al., Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach, Polycycl. Aromat. Comp. (2023)

13644 Shilpa Neog, Dikshita Dowerah, Nishant Biswakarma, et al., Reaction Mechanism and Kinetics for the Selective Hydrogenation of Carbon Dioxide to Formic Acid and Methanol over the [Cu2]0,±1 Dimer, J. Phys. Chem. A (2023)

13645 Zewei Qi, Honglin Shang, Bingliang Ji, et al., Heptagon-Embedded Helicene Derivatives: Synthesis, Crystal Structural Analyses, and Circularly Polarized Luminescence, J. Org. Chem. (2023)

13646 Wei Yu, Chao Liu, Luxi Tan, et al., Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study, Energy, 284, 129289 (2023)

13647 Mingxian Ning, Xunchao Zhang, Lihua Kang, Mingyuan Zhu, DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction, Comput. Theor. Chem., 1230, 114359 (2023)

13648 Haiyang Gao, Mo Xiong, Chuncai Kong, et al., A theoretical study on hydrated sodium ion-phenylalanine clusters Na+(Phe)(H2O)n (n = 0-6; Phe = phenylalanine), Phys. Chem. Chem. Phys. (2023)

13649 Quanjie Zhong, Lone-pair, Electron-dominated, Nonlinear Optical Responses in Sulfur Clusters and Electric Tunability Properties, Phys. Chem. Chem. Phys. (2023)

13650 Emmanuel U. Ejiofor, Joyce E. Ishebe, Innocent Benjamin, et al., Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug, Heliyon, 9, e20682 (2023) (Multiwfn was not properly cited!)

13651 Antai E. Eyo, Gulack A. Obadiah, Innocent Benjamin, et al., Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking, Chem. Phys. Impact (2023)

13652 Kairu Ye, Yan Yang, Haishuo Chen, et al., Investigation into Pigmentation Behaviors and Mechanism of Pigment Yellow 180 in Different Solvents, Processes, 11, 2951 (2023)

13653 Meriam Tahenti, Noureddine ISSAOUI, Thierry Roisnel, et al., Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex: synthesis, experimental and computational study, Zeitschrift für Physikalische Chemie (2023)

13654 Xin Xin, Wei Shi, Yu Zhao, et al., Manipulating the ESPT process and photophysical properties of HQCT by water-based hydrogen bond bridge, J. Mol. Liq., 391, 123275 (2023)

13655 Wen-Xuan Jiang, Jian-Gang Han, He Guo, Highlight the plasma-generated reactive oxygen species(ROSs)dominant to degradation of emerging contaminants based on experiment and density functional theory, Sep. Purif. Technol., 330, 125309 (2023) (Multiwfn was not properly cited!)

13656 Congying Lu, Weiyang Liu, Zhenyu Yuan, et al., Study on the Behavior of Saturated Cardanol-Based Surfactants at the Crude Oil/Water Interface through Molecular Dynamics Simulations, J. Phys. Chem. B (2023) (Multiwfn was not properly cited!)

13657 Hafiz Ali Rizwan, Muhammad Usman Khan, Abdul Hamid, et al., Molecular modelling of Al24N24 nanocage for the chemical sensing of phosgene and mustard chemical warfare agents: First theoretical framework, Comput. Theor. Chem., 1230, 114349 (2023)

13658 Junxiong Zhao, Yan Yang, Chuang Lei, et al., Undercovering the role of physicochemical properties of amides in two-phase absorbent systems for ship exhaust pollutant removals, Chem. Eng. J., 476, 146579 (2023)

13659 Dongxu Yi, Yuhang Dong, Yichen Yao, et al., Enhancement of solubility and dissolution rate of dipyridamole by salifying: Preparation, characterization, and theoretical calculation, J. Mol. Struct., 1296, 136838 (2024)

13660 Shangbiao Feng, Boqian Yang, Weiwei Zhang, et al., Cocrystal of 4,5′-dinitro-3′H-2,4′-bi(1,2,3-triazole) and imidazole: a promising strategy for development of heat-resistant energetic materials, J. Mol. Struct. (2023)

13661 Pratima Debnath, Paresh Debnath, Subhadip Roy, et al., Azo-benzoic acid derivatives directed dinuclear and tetranuclear association of trimethyltin(IV) complex components and their biological activities, Inorg. Chim. Acta, 559, 121805 (2024)

13662 Hao-Peng Wang, Xu-Hui Huang, Jia-Nan Chen, et al., Modified superhydrophobic magnetic Fe3O4 nanoparticles for removal of microplastics in liquid foods, Chem. Eng. J. (2023)

13663 Faik Tu˘gut, Giray Bolayır, Evrem G¨ulnahar, et al., Applied and Computational Investigation of Plasticizing Effects of Dibutyl Maleate on Polymethyl Methacrylate Acrylic Resin Material, J. Mol. Struct. (2023)

13664 Mingguo Peng, Yicui Wang, Chunge Wu, et al., Investigating sulfonamides - Human serum albumin interactions: A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking, Biochem. Biophys. Res. Commun. (2023)

13665 Xiangyu Wang, Zhengjian Hou, Mingwei Zhao, et al., Insight into functional groups of salt compounds on the performance of viscoelastic surfactant-based fluids, Fuel., 357, 130009 (2024)

13666 Haoran Luo, Jizhou Jiang, Arramel, et al., Working mechanism of MXene as the anode protection layer of aqueous zinc-ion batteries, J. Colloid Interf. Sci. (2023)

13667 Fernando Aguilar-Galindo, Sergio Fajardo-Rodríguez, José Manuel L