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)