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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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02484e/

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra04097b

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) https://www.sciencedirect.com/science/article/abs/pii/S0022369722003328

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6828

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02516g/

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02532a/

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014314

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02440c/

10009 Ying Liu, Hongkun Zhao, Ali Farajtabar, et al., 3-Nitrophthalonitrile solubility and solvation thermodynamics in aqueous solutions, J. Chem. Thermodyn. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021961422001525

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) https://www.sciencedirect.com/science/article/abs/pii/S0308814622017277

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) https://link.springer.com/article/10.1007/s00894-022-05218-4

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) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c01141

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722032454

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) https://www.espublisher.com/journals/articledetails/756

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622013430

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014478

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) https://kalaharijournals.com/resources/DEC_502.pdf

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) https://link.springer.com/article/10.1007/s11426-022-1297-8

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) https://www.sciencedirect.com/science/article/abs/pii/S0926337322006907

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014454 (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) https://www.sciencedirect.com/science/article/pii/S0009250922005255

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202200431

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202201508

10024 Wenxia Niu, Peng Li, The Complexation between Siloxane Species and Methylsiloxane: Electronic Structure, Thermodynamic, and Interaction Characteristics, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202201761

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) https://www.tandfonline.com/doi/abs/10.1080/10286020.2022.2100359

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) https://onlinelibrary.wiley.com/doi/10.1002/jcc.26966

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02671f/

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) https://pubs.rsc.org/en/content/articlelanding/2022/tc/d2tc02373c/

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) https://link.springer.com/article/10.1007/s42773-022-00172-z

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) https://www.mdpi.com/1660-3397/20/8/475

10031 Ritu Seth, Amilan D. Jose, Ajeet Singh, Quest of New Molecular Frameworks for Carbon Monoxide-Releasing Molecules: A Computation Prospective, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1861813/v1

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522008241

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) https://www.sciencedirect.com/science/article/abs/pii/S2213343722011848

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522008265

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) https://www.sciencedirect.com/science/article/abs/pii/S0926337322007342

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200361

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) https://link.springer.com/article/10.1007/s10876-022-02329-z (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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322003231

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222014519

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) https://www.sciencedirect.com/science/article/abs/pii/S016773222201457X (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) https://www.sciencedirect.com/science/article/abs/pii/S0308814622017472 (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) https://pubs.acs.org/doi/abs/10.1021/acsapm.2c00786

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00085

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) https://pubs.rsc.org/en/content/articlelanding/2022/qo/d2qo00981a/

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) https://doi.org/10.1007/s12274-022-4796-2

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122022347

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522008253

10048 Xun Zhang, Yujing Bian, Zhenqi Zhu, et al., Investigations of cysteine isomers using Terahertz and Raman spectroscopies, Infrared Phys. Techn. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1350449522002808

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) https://www.sciencedirect.com/science/article/abs/pii/S259023852200409X

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122022104

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014508

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) https://www.sciencedirect.com/science/article/abs/pii/S2212982022002670

10053 Marc H. Garner, Ruben Laplaza, Clemence Corminboeuf, Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/62e39f7b5be0411546a09243

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202209590

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) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp01754g

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) https://www.sciencedirect.com/science/article/abs/pii/S1004954122002919 (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) https://www.sciencedirect.com/science/article/abs/pii/S138614252200823X

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) https://www.sciencedirect.com/science/article/abs/pii/S016943322201933X

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222014957

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722013285

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002444

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) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2105271

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) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c01235

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) https://link.springer.com/article/10.1557/s43579-022-00203-7

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) https://onlinelibrary.wiley.com/doi/10.1002/qua.26986

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) https://link.springer.com/article/10.1007/s00894-022-05240-6

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422005711

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) https://ieeexplore.ieee.org/abstract/document/9841512

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) https://www.sciencedirect.com/science/article/abs/pii/S2213343722012404

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) https://www.sciencedirect.com/science/article/abs/pii/S0959652622028761 (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) https://www.mdpi.com/2304-6732/9/8/532

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) https://ieeexplore.ieee.org/abstract/document/9841462

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) https://link.springer.com/article/10.1007/s10853-022-07539-4

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) https://www.sciencedirect.com/science/article/abs/pii/S0921510722002847

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014740

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) https://www.sciencedirect.com/science/article/abs/pii/S0963996922008183

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) https://www.bhu.ac.in/research_pub/jsr/Volumes/JSR_66_03_2022/31.pdf

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) https://pubs.acs.org/doi/10.1021/acsearthspacechem.2c00109

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra03730k

10080 Xiaoyang Liu, C. Turner, Electronic structure calculations of the fundamental interactions in solvent extraction desalination, J. Mol. Liq., 364, 119986 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222015240

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022015046

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002535

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014995

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202200854

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) https://www.sciencedirect.com/science/article/abs/pii/S0022328X22002170

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) https://www.sciencedirect.com/science/article/abs/pii/S0925963522004617

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722038360

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) https://www.sciencedirect.com/science/article/abs/pii/S002016932200353X

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222015318

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) https://www.sciencedirect.com/science/article/abs/pii/S0266353822003992

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722038475

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722038694

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) https://www.sciencedirect.com/science/article/abs/pii/S0169433222019432

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c03333

10095 Dongfang Han, Xiaolei Li, Zhishan Liang, et al., Label-free photoelectric sensor for lactic acid determination in human sweat, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001841722007331 (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) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26985

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02599j/

10098 Feng Ma, Guangjing Zhang, Xiaoming Wu, et al., High-Sensitivity Green Photodetectors Using Subphthalocyanine Derivatives as Photoactive Donors, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c04232

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) https://www.sciencedirect.com/science/article/abs/pii/S0032386122006693

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222015586

10101 Ritam R. Borah, Rinu P. Deka, Stabilization of Zn group dimers: A theoretical study, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26972

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422005929

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122022293

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) https://www.sciencedirect.com/science/article/abs/pii/S1010603022004154

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) https://www.sciencedirect.com/science/article/abs/pii/S2352492822010248 (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) https://www.sciencedirect.com/science/article/abs/pii/S0924203122000790

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) https://www.sciencedirect.com/science/article/abs/pii/S2405829722004342

10108 F. Rezaie, S. Noorizadeh, Strong Be–Be bonds in double-aromatic bridged Be2(μ-SO) molecules, Dalton Trans. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/dt/d2dt01424f/

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) https://www.sciencedirect.com/science/article/abs/pii/S1387700322006529

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) https://link.springer.com/article/10.1007/s10847-022-01156-z

10111 Shivangi Garg, Neetu Goel, Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001644

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) https://www.sciencedirect.com/science/article/abs/pii/S1010603022004130

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022015113 (Multiwfn was not properly cited!)

10114 Haoyu Zhang, Jingyang Zhang, Ruiyang Bao, et al., Collective total syntheses of cytochalasans and merocytochalasans, Tetrahedron Chem (2022) https://www.sciencedirect.com/science/article/pii/S2666951X22000183

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) https://www.nature.com/articles/s41598-022-16931-8

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202200280

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) https://link.springer.com/article/10.1007/s00894-022-05228-2

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) https://pubs.rsc.org/en/content/articlehtml/2022/fo/d2fo01572b

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) https://www.sciencedirect.com/science/article/pii/S2405844022013354

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522008721

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) https://www.sciencedirect.com/science/article/abs/pii/S0045653522023232 (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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822005642

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) https://www.sciencedirect.com/science/article/abs/pii/S1010603022004129

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222015653

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) https://www.sciencedirect.com/science/article/abs/pii/S0169433222019997

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) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d2nj03596k

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222015719

10128 Yifan Shen, Shuwen Wang, Se Wang, Ce Hao, Elucidating photolysis mechanisms of ketamine by quantum chemical calculations, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002584

10129 Gaosheng Shi, Hyein Kim, Sangho Koo, Oxo-Carotenoids as Efficient Superoxide Radical Scavengers, Antioxidants, 11, 1525 (2022) https://www.mdpi.com/2076-3921/11/8/1525

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222015732

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) https://www.sciencedirect.com/science/article/abs/pii/S1010603022004269

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4420

10133 Xun Zhu, Yong Huang, Theoretical study on paramagnetic amino carbon nanotube as fluorouracil drug delivery system, J. Drug Delivery Sci. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1773224722005810

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) https://www.sciencedirect.com/science/article/abs/pii/S2468823122004606

10135 Amir Mirzanejad, Sergey A. Varganov, Role of Intermediate Triplet State in Iron-Catalyzed Multi-State C-H Activation, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp02733j

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra03280e

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) https://www.sciencedirect.com/science/article/pii/S0160412022003865 (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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200310

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) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp02353a

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/pat.5823

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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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002626

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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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c03974

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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) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.2c01506

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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) https://pubs.acs.org/doi/abs/10.1021/acsami.2c09618

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10153 Swapan Sinha, Purusottam Jena, Santanab Giri, Functionalized Nona-silicide [Si9R3] Zintl Clusters: A New Class of Superhalogens, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp02619h

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10162 Jiao Chen, Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation, RSC Adv., 12, 22425 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra03492a

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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) https://www.sciencedirect.com/science/article/abs/pii/S0926337322007615

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722040529

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) https://www.sciencedirect.com/science/article/pii/S2468025722001224

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) https://www.sciencedirect.com/science/article/pii/S2665927122001204

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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) https://www.sciencedirect.com/science/article/abs/pii/S092540052201156X

10178 Yan Wen, Li Rao, Fan Xu, et al., Six pairs of phenylpropanoid enantiomers from Cinnamomum mollifolium, Phytochem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0031942222002643

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) https://www.sciencedirect.com/science/article/pii/S2666647222000616

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) https://www.sciencedirect.com/science/article/abs/pii/S002228602201612X

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) https://www.nature.com/articles/s41598-022-18122-x

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622015027

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) https://www.sciencedirect.com/science/article/abs/pii/S0043135422009368 (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) https://www.sciencedirect.com/science/article/abs/pii/S092777572201740X

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6860

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27002

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) https://www.pnas.org/doi/full/10.1073/pnas.2202835119

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) https://www.tandfonline.com/doi/full/10.1080/10406638.2022.2110904

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) https://www.mdpi.com/2073-4352/12/8/1143/htm

10190 Wei-Ming Sun, Xin Cheng, Wen-Lu Wang, Xiang-Hui Li, Designing Magnetic Superalkalis with Extremely Large Nonlinear Optical Responses, Organomet. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.2c00193

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) https://pubs.rsc.org/en/content/articlelanding/2022/qo/d2qo00996j/

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202200217

10193 A. Ahmed, O. O. James, R. S. Ahmed, S. Salau, THEORETICAL INVESTIGATIONS OF THE OPTOELECTRONIC PROPERTIES OF SOME 2, 4, 5-TRIPHENYL IMIDAZOLE BASED DYES FOR PROBABLE USE AS DYE-SENSITIZED SOLAR CELLS, J. Chem. Soc. Nigeria, 47, 739 (2022) https://journals.chemsociety.org.ng/index.php/jcsn/article/download/784/844

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) https://link.springer.com/article/10.1007/s10870-022-00959-9

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) https://www.dovepress.com/in-silico-drug-repurposing-of-anticancer-drug-5-fu-and-analogues-again-peer-reviewed-fulltext-article-AABC

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) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp02986c

10197 April L. Bialas, FROM EXCITONS TO EXCIMERS: UNDERSTANDING THE STEADY-STATE ABSORPTION AND PHOTOLUMINESCENCE FEATURES OF PERYLENE DIIMIDE DYES, Dissertation of the Temple University Graduate Board (2022) https://scholarshare.temple.edu/bitstream/handle/20.500.12613/8001/Bialas_temple_0225E_15006.pdf?sequence=1

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) https://doi.org/10.1002/cctc.202200895

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222016506

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) https://www.sciencedirect.com/science/article/abs/pii/S0013468622012178

10201 Zhiyang Xiang, Zhongjie Luo1, Jie Bi, et al., Structural evolution and relative stability of Vanadium-doped boron clusters, J. Phys: Cond. Mat. (2022) https://iopscience.iop.org/article/10.1088/1361-648X/ac8b4f/meta

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722041213 (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) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c02133

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) https://link.springer.com/article/10.1007/s11224-022-02037-4

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra03945a

10206 Baozhong Lü, Qian Gao, Pengyu Li, et al., Natural ultralong hemicelluloses phosphorescence, Cell Rep. Phys. Sci. (2022) https://www.sciencedirect.com/science/article/pii/S266638642200306X

10207 Lingwei Kong, Sifan Xu, Hai Liu, et al., Hybridized Ag-CuCrO2 Nanostructured Composites for Enhanced Gas Sensing, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acsanm.2c02529

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002651

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722041699

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) https://link.springer.com/article/10.1007/s40242-022-2215-6

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222016695 (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) https://doi.org/10.21203/rs.3.rs-1948832/v1 (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) https://www.sciencedirect.com/science/article/abs/pii/S0021951722003530

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) https://link.springer.com/article/10.1007/s11130-022-01004-y

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) http://static.sites.sbq.org.br/jbcs.sbq.org.br/pdf/2022-0108AR.pdf

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722041201

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) https://www.sciencedirect.com/science/article/abs/pii/S2213343722013318

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202200400

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) https://onlinelibrary.wiley.com/doi/10.1002/smll.202204236

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) https://link.springer.com/article/10.1007/s00894-022-05260-2

10221 Chunyuan Bai, Hongfei Li, Shu-Lan Liu, et al., Au12@Au30 core-shell molecule:A stable Ih-symmetry nanoparticle, Phys. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921452622005361

10222 Foroogh Arkan, Mohammad Izadyar, Quantum chemistry study on the anthropomorphic molecules: characterization, photovoltaic properties, and application, J. Iran. Chem. Soc. (2022) https://link.springer.com/article/10.1007/s13738-022-02644-2

10223 Santa Barbara, Development of New Methods Towards Actinide-Carbene Fragments, PhD dissertation of UNIVERSITY OF CALIFORNIA (2022) https://escholarship.org/content/qt11t8h2sn/qt11t8h2sn_noSplash_0d036f1c3a7a17889cc0aa8ca2f7ef81.pdf#page=205

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) https://www.sciencedirect.com/science/article/pii/S0378382022003071

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) https://www.sciencedirect.com/science/article/abs/pii/S1226086X2200449X (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) https://link.springer.com/article/10.1007/s11274-022-03395-1 (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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222016877

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) https://www.sciencedirect.com/science/article/abs/pii/S1540748922001274

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) https://www.sciencedirect.com/science/article/abs/pii/S1387700322007250

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202205895

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) https://link.springer.com/article/10.1140/epjp/s13360-022-03141-4

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) https://www.sciencedirect.com/science/article/abs/pii/S0032386122007418

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) https://www.sciencedirect.com/science/article/abs/pii/S138614252200912X

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) https://www.sciencedirect.com/science/article/abs/pii/S092777572201785X

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.202200047

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222016701

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03142f/

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) https://www.sciencedirect.com/science/article/abs/pii/S1369800122005376

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) https://pubs.acs.org/doi/full/10.1021/acsomega.2c03131

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) https://www.sciencedirect.com/science/article/abs/pii/S0376738822006676

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02353

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) https://www.sciencedirect.com/science/article/abs/pii/S0022369722003729

10243 Fangning Ren, Fang Liu, Impacts of Polarizable Continuum Models on the SCF Convergence and DFT Delocalization Error of Large Molecules, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/63051a90f9e99ccd82872fd7

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202204959
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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) https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra03337b

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522009179

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822005812

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) https://chemrxiv.org/engage/chemrxiv/article-details/630463d20187d976859da791

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) https://www.sciencedirect.com/science/article/pii/S0016236122025844

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) https://www.sciencedirect.com/science/article/abs/pii/S1369800122005911 (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) https://www.sciencedirect.com/science/article/pii/S2667022422000433

10252 Xiangyu Wang, Zhiheng Li, Xuhao Wang, et al., Intermolecular interactions induced desulfurization/denitrification of oil with deep eutectic solvents, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222016981

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) https://www.sciencedirect.com/science/article/abs/pii/S0169433222021705

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra04296g

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra03399b (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) http://zgzz.cnjournals.com/zgzz/ch/reader/view_abstract.aspx?file_no=202208010&flag=1

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) https://www.sciencedirect.com/science/article/abs/pii/S0360319922034644 (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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00418

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02208g/

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26983

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) https://www.sciencedirect.com/science/article/pii/S0016236122025339

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) https://link.springer.com/article/10.1007/s10876-022-02344-0

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) https://www.sciencedirect.com/science/article/pii/S0016236122025595

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) https://doi.org/10.1002/ejic.20220037

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017299

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2083195

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017366 (Multiwfn was not properly cited!)

10268 Zakir Ullah, Fazli Sattar, HyunJee Kim, et al., Computational Study of Toxic Gas Removal, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017524

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722015284

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022016866

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) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22007238

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222016609

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017603

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) https://www.sciencedirect.com/science/article/abs/pii/S004313542200968X

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002791

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) https://www.sciencedirect.com/science/article/abs/pii/S138358662201557X

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017251

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) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17896

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722015855

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) https://www.sciencedirect.com/science/article/abs/pii/S2213343722013999

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) https://www.sciencedirect.com/science/article/abs/pii/S235249282201220X

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) https://link.springer.com/article/10.1007/s40242-022-2187-6

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222018244

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) https://www.sciencedirect.com/science/article/abs/pii/S0277538722004715

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02824g/

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) https://www.sciencedirect.com/science/article/abs/pii/S0926337322008633

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) https://link.springer.com/article/10.1134/S0036024422080234 (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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622016069

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822006234

10290 Qunchao Lin, Lei Deng, Ge Dong, et al., aRDG analysis of asphaltene molecular viscosity and aggregation behaviors based on NEMD simulation, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1989230/v1

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) https://doi.org/10.1007/s12274-022-5015-x

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017822

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022017483 (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) https://arxiv.org/ftp/arxiv/papers/2209/2209.02603.pdf

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) https://doi.org/10.1007/s11426-022-1387-7

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) https://www.sciencedirect.com/science/article/abs/pii/S109332632200198X

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) https://iopscience.iop.org/article/10.1088/2053-1591/ac8f86

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) https://link.springer.com/article/10.1007/s00894-022-05128-5

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjce.24639

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) https://www.mdpi.com/2079-6374/12/9/716/htm

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) https://www.tandfonline.com/doi/abs/10.1080/00222348.2022.2116914

10302 Sheik Haseena, Mahesh Kumar Ravva, Theoretical studies on donor–acceptor based macrocycles for organic solar cell applications, Sci. Rep., 12, 15043 (2022) https://www.nature.com/articles/s41598-022-19348-5

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202200728

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c03968

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) https://www.sciencedirect.com/science/article/pii/S0147651322008752

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c03315 (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) https://www.sciencedirect.com/science/article/abs/pii/S0022231322005385

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) https://www.sciencedirect.com/science/article/pii/S138358662201588X

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017871

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722044023

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) https://www.sciencedirect.com/science/article/abs/pii/S0030399222007137

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) https://onlinelibrary.wiley.com/doi/10.1002/jcc.26994

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) https://pubs.acs.org/doi/full/10.1021/jacsau.2c00413

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) https://onlinelibrary.wiley.com/doi/10.1002/agt2.260

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) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.2c00475

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra04928g

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) https://pubs.acs.org/doi/full/10.1021/acsomega.2c03545 (Multiwfn was not properly cited!)

10318 L. Dou, L. Tong, Y.-B. Yan, EXPERIMENTAL AND THEORETICAL STUDY OF A SANDWICH-LIKE PHENOXO-BRIDGED HETEROBIMETALLIC ZINC(II)–MANGANESE(III) 3-MeOSALPHEN COMPLEX, J. Struct. Chem., 63, 1242 (2022) https://link.springer.com/article/10.1134/S0022476622080054

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) https://www.sciencedirect.com/science/article/abs/pii/S0360544222022290

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00730

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c02271

10322 Investigation on Molecular Dynamics Simulation for Predicting Kinematic Viscosity of Natural Ester Insulating Oil, IEEE Transactions on Dielectrics and Electrical Insulation (2022) https://ieeexplore.ieee.org/abstract/document/9864154

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) https://pubs.acs.org/doi/full/10.1021/acscentsci.2c00791

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) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c02853

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) https://www.sciencedirect.com/science/article/abs/pii/S1001074222004284

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) https://chemrxiv.org/engage/chemrxiv/article-details/6309c436f07ee121c8f37e6f

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017767

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) https://www.sciencedirect.com/science/article/abs/pii/S016773222201755X

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522009428

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03116g/

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) https://www.sciencedirect.com/science/article/pii/S258891332200045X

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) https://aip.scitation.org/doi/abs/10.1063/5.0105226

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) https://www.sciencedirect.com/science/article/abs/pii/S0030399222007642

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022016763

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222017391

10336 Yue-hong Yin, Hong-ping Xu, The surface and encapsulated storage of H2 on Ga12N12, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922032712

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) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c02853

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) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2022-0181 (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) https://www.sciencedirect.com/science/article/abs/pii/S1387700322007432

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) https://www.sciencedirect.com/science/article/abs/pii/S0022113922000793

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00569

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) https://www.sciencedirect.com/science/article/abs/pii/S0040402022004550

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00523

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) https://www.sciencedirect.com/science/article/pii/S0021925822008894

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) https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi01261h/

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) https://www.mdpi.com/2227-9717/10/9/1815

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) https://www.sciencedirect.com/science/article/abs/pii/S0008622322006947

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) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c03982 (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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222003806

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222003764

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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) https://link.springer.com/article/10.1007/s42250-022-00468-4 (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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222003752

10354 Henry O. Edet, Hitler Louis, Innocent Benjamin, et al., Hydrogen storage capacity of C12X12 (X = N, P, and Si), Chem. Phys. Impact (2022) https://www.sciencedirect.com/science/article/pii/S2667022422000457

10355 Dayong Song, Jing Chen, Regulating the Acidity of SO3H-Functionalized Ionic Liquids: Hydrogen Bonding or Electrostatic Potential? ChemPlusChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cplu.202200225

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) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.2c01299

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4430

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002869

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122024838

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) https://pubs.acs.org/doi/full/10.1021/acs.jnatprod.2c00778 (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) https://www.sciencedirect.com/science/article/pii/S027288422203111X (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) https://www.sciencedirect.com/science/article/abs/pii/S138358662201499X (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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03346a/

10364 Jan Jancik, Jan Pospíšil, Matous Kratochvil, et al., Novel adamantane substituted polythiophenes as competitors to Poly(3-Hexylthiophene), Polymer (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122007625

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) https://link.springer.com/article/10.1007/s11082-022-04074-z

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) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c03982

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422006923

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) https://www.sciencedirect.com/science/article/abs/pii/S0360544222021922

10370 M. Jini Pramila, D. ArulDhas, I. Hubert Joe, et al., STRUCTURAL INSIGHTS, SPECTRAL, FLOURESCENCE, Z-SCAN, C-H…O/N-H…O HYDROGEN BONDING AND AIM, RDG, ELF, LOL, FUKUI ANALYSIS, NLO ACTIVITY OF N-2(METHOXY PHENYL) ACETAMIDE, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022017914

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) https://www.sciencedirect.com/science/article/abs/pii/S0308814622021550 (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) https://www.sciencedirect.com/science/article/abs/pii/S0022328X22002650

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) https://www.sciencedirect.com/science/article/abs/pii/S1369800122006230

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122026783

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222018815

10376 Rubina Altaf, Bo Sun, Huijie Lu, et al., Removal and recovery of phosphonates from wastewater via adsorption, Crit. Rev. Environ. Sci. Technol. (2022) https://www.tandfonline.com/doi/abs/10.1080/10643389.2022.2115271 (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) https://aip.scitation.org/doi/abs/10.1063/5.0117516

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra04028j (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) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.2c02181 (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) https://pubs.acs.org/doi/full/10.1021/acsomega.2c02347 (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) https://doi.org/10.3390/catal12091039

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222018797

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) https://www.sciencedirect.com/science/article/pii/S075333222200926X (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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422006959

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) https://www.sciencedirect.com/science/article/abs/pii/S1567539422002158

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) https://www.sciencedirect.com/science/article/abs/pii/S0010938X22005819

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) https://www.sciencedirect.com/science/article/pii/S0376738822007256

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) https://www.sciencedirect.com/science/article/pii/S221171562200234X

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03444a/

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) https://www.sciencedirect.com/science/article/abs/pii/S0926669022010937

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02306

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002900

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) https://iopscience.iop.org/article/10.1088/1742-6596/2338/1/012022

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222018967

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra03506e

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) https://link.springer.com/article/10.1134/S0036024422090217 (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) https://www.nature.com/articles/s41598-022-20048-3

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) https://www.sciencedirect.com/science/article/pii/S2590006422002095 (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) https://www.sciencedirect.com/science/article/abs/pii/S2352492822013071

10400 Narinder Singh, Vikas, An exotic 3-center/4-electron carbon-carbon pi long-bond: Is it tangible? ResearchSquare (2022) https://doi.org/10.21203/rs.3.rs-2037706/v1

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) https://www.sciencedirect.com/science/article/abs/pii/S221334372201483X

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) https://pubs.rsc.org/en/content/articlelanding/2022/ob/d2ob01415g/

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202210490

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722016319

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) https://www.sciencedirect.com/science/article/pii/S0926337322009201

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) https://link.springer.com/article/10.1007/s11356-022-22893-1

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) https://www.sciencedirect.com/science/article/pii/S0378382022003344

10408 Daming Zeng, Yinhao Ma, Weiping Deng, et al., The Linkage of Sulfonimidoyl Fluorides and Unactivated Alkenes via Hydrosulfonimidoylation, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202207100

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) https://link.springer.com/article/10.1007/s11814-022-1253-6

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222019122

10411 Sergey V.Bondarchuk, Theoretical study of the Meisenheimer and charge-transfer complexes formed upon colorimetric determination of nitroaromatic explosives, FirePhysChem (2022) https://www.sciencedirect.com/science/article/pii/S2667134422000487

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) https://www.sciencedirect.com/science/article/abs/pii/S0960852422013220

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202202253

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) https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/1308

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/pat.5869

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822006490

10417 Jovana Aleksić, Milovan Stojanović, Marija Baranac-Stojanović, Aromaticity study of singlet- and triplet-state corannulene dianion and dication, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4434

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422006832

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4438

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) https://www.sciencedirect.com/science/article/abs/pii/S0959652622037398

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) https://www.sciencedirect.com/science/article/pii/S000925092200690X

10422 Soode Amigh, Afshan Mohajeri, Coronene-based quantum dots for the delivery of the doxorubicin anticancer drug: a computational study, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00636g/

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) https://pubs.acs.org/doi/full/10.1021/acsomega.2c03512

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) https://www.sciencedirect.com/science/article/abs/pii/S0926669022010950 (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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c01952

10426 Feilong Wang, Qiongrong Ou, Shuyu Zhang, Localized State-Induced Enhanced Intrinsic Phonon-Free Optical Transition in Silicon Nanocrystals, Arxiv (2022) https://arxiv.org/ftp/arxiv/papers/2209/2209.07747.pdf

10427 Jakub Brzeski, On the influence of pnictogen bonding on acidity, Polyhedron, 227, 116145 (2022) https://www.sciencedirect.com/science/article/pii/S0277538722004971

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c04970

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722016587 (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) https://www.sciencedirect.com/science/article/pii/S2667312622000505

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722048033

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) https://www.sciencedirect.com/science/article/abs/pii/S0925400522013508

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) https://doi.org/10.3390/pharmaceutics14091972

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26998

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) https://www.sciencedirect.com/science/article/abs/pii/S0927024822004019

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) https://iopscience.iop.org/article/10.1088/0256-307X/39/10/108201/meta

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202200154

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2124284

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01671k/

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c03690

10441 Na Shan, QingQing Wang, RunYu Zhou, Study on the activation mechanism of protactinium and NH3 by density functional theory, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422007291

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222019596

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722016745

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422007242

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) https://www.sciencedirect.com/science/article/abs/pii/S0926669022011566

10446 Claire E. Dickerson, Cecilia Chang, Han Guo, et al., Fully saturated hydrocarbons as hosts of optical cycling centers, Arxiv (2022) https://arxiv.org/pdf/2209.09935.pdf

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) https://www.sciencedirect.com/science/article/abs/pii/S016773222201978X

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222004010

10449 Zikai Zhou, Jieying Qian, Kai Liu, et al., A Water-Stable and Red-Emissive Radical Cation for Mutp53 Cancer Therapy, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202212671

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) https://www.sciopen.com/article_pdf/1572840823276007425.pdf (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) https://www.sciencedirect.com/science/article/abs/pii/S002196142200204X

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) https://www.sciencedirect.com/science/article/abs/pii/S1540748922001808

10453 Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, et al., Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202202535

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) https://link.springer.com/article/10.1134/S1070328422090019

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) https://link.springer.com/article/10.1007/s11224-022-02058-z

10456 Irina S. Aliyarova, Elena Yu. Tupikina, Natalia S. Soldatova, et al., Halogen Bonding Involving Gold Nucleophiles in Different Oxidation States, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c01858

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) https://www.sciencedirect.com/science/article/abs/pii/S0925838822037136

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022018427

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) https://www.mdpi.com/2624-8549/4/4/74

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) https://link.springer.com/article/10.1007/s11696-022-02500-w

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) https://doi.org/10.3390/ph15101181

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722016952

10463 Jingsi Qiu, Yue Liu, Quantum chemistry calculation and experimental research on the component proportion of black disperse dye, Textile Research Journal (2022) https://journals.sagepub.com/doi/abs/10.1177/00405175221125255

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) https://pubs.acs.org/doi/abs/10.1021/jacs.2c06319

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) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2127381

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) https://link.springer.com/article/10.1007/s00706-022-02979-9

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) https://www.sciencedirect.com/science/article/abs/pii/S0144861722010554

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003097

10469 Meera Cheviri, Senthilkumar Lakshmipathi, Redox induced electron transfer in lithium polysulfide – A DFT study, J. Sulfur Chem. (2022) https://www.tandfonline.com/doi/abs/10.1080/17415993.2022.2126318

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2126504 (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) https://www.sciencedirect.com/science/article/abs/pii/S1773224722007055 (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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003036

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222020165

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722048914

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) https://www.sciencedirect.com/science/article/abs/pii/S0021961422002075

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) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d2nj03514f

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) https://www.researchsquare.com/article/rs-2101325/v1

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) https://www.sciencedirect.com/science/article/pii/S2213343722015147

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022018749 (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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03244a/

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222020141

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) https://www.sciencedirect.com/science/article/abs/pii/S0960148122014379

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822006933 (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) https://www.sciencedirect.com/science/article/abs/pii/S2214714422005980

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) https://www.sciencedirect.com/science/article/pii/S2666441022000504

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) https://link.springer.com/article/10.1007/s40995-022-01355-w

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) https://www.nature.com/articles/s41467-022-33501-8

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) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c03641 (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) https://www.nature.com/articles/s41467-022-33540-1

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) https://www.sciencedirect.com/science/article/abs/pii/S0167577X22016238

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) https://link.springer.com/article/10.1007/s10953-022-01206-7

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10493 Sachin Ashok Bhat, Channabasaveshwar Veerappa Yelamaggad, The Fluorometric Detection of Explosives: An Application of Photoluminiscent Coordination Polymers, ACS Appl. Polym. Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acsapm.2c01029 (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) https://www.sciencedirect.com/science/article/abs/pii/S0045653522031010

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) https://www.sciencedirect.com/science/article/abs/pii/S138589472204952X (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) https://www.sciencedirect.com/science/article/abs/pii/S0003267022010303

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022018920 (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) https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP01047J

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) https://www.sciencedirect.com/science/article/pii/S2772834X2200077X

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) https://www.sciencedirect.com/science/article/abs/pii/S136980012200645X

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) https://www.sciencedirect.com/science/article/abs/pii/S0021951722003980

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) https://www.sciencedirect.com/science/article/abs/pii/S0925838822015808

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019032

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) https://pubs.rsc.org/en/content/articlelanding/2022/me/d2me00148a/

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) https://www.sciencedirect.com/science/article/abs/pii/S0926337322009663

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) https://link.springer.com/article/10.1007/s11224-022-02059-y

10507 Ning Li, Rui Yang, Ye Tian, et al., Synthesis of durable hydrophobic fluorinated polyurethanes with exceptional cavitation erosion resistance, Tribol. Int. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301679X22005448

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122029817

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) https://www.sciencedirect.com/science/article/pii/S2772753X22000995

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003176

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) https://www.sciencedirect.com/science/article/pii/S2405844022021193

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) https://link.springer.com/article/10.1007/s00894-022-05290-w

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) https://link.springer.com/article/10.1007/s00214-022-02916-3

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222004150

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) https://www.sciencedirect.com/science/article/pii/S2211715622002727

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019111

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02750

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) https://www.sciencedirect.com/science/article/abs/pii/S0045653522031885

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c02519

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00892

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c05803

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) https://www.sciencedirect.com/science/article/abs/pii/S030438942201901X

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/eem2.12538

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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) https://link.springer.com/article/10.1007/s11224-022-02067-y

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra04031j

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) https://www.sciencedirect.com/science/article/pii/S0264127522008474

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) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.2c00349

10530 Chunlan Zhao, Yuqin Meng, Hongshan Chen, Atomic and Superatomic Orbital Interactions in In8FeNan Clusters, J. Clust. Sci. (2022) https://link.springer.com/article/10.1007/s10876-022-02358-8

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c05267

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) https://link.springer.com/article/10.1007/s10008-022-05300-0 (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) https://link.springer.com/article/10.1007/s42250-022-00479-1

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) https://www.jmcs.org.mx/index.php/jmcs/article/view/1801 (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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019299

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) https://pubs.acs.org/doi/abs/10.1021/acs.jced.2c00497

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) https://pubs.acs.org/doi/abs/10.1021/acs.jced.2c00334

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019226 (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) https://www.sciencedirect.com/science/article/abs/pii/S0360319922042252

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019330

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) https://www.sciencedirect.com/science/article/abs/pii/S014372082200746X

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2127804

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019214

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) https://chemrxiv.org/engage/chemrxiv/article-details/633d0b1de665bd28101e109f

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00896

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) https://www.sciencedirect.com/science/article/abs/pii/S1093326322002315

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) http://yyhx.ciac.jl.cn/CN/10.19894/j.issn.1000-0518.210564

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) http://hjhx.rcees.ac.cn/en/article/doi/10.7524/j.issn.0254-6108.2022071601

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) https://www.sciencedirect.com/science/article/abs/pii/S2213343722016001

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) https://link.springer.com/article/10.1134/S0036024422100338

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722050999 (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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622017701

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222020736

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05239c

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) https://www.sciencedirect.com/science/article/abs/pii/S0021961422002154

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) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.022.202202234 (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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222020633

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05632a

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) https://www.sciencedirect.com/science/article/abs/pii/S138589472205166X (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) https://www.sciencedirect.com/science/article/abs/pii/S0254058422011634

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) https://link.springer.com/article/10.1007/s00425-022-04008-9

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02960j/

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03500f/

10564 Ping Qi, Liangying Jia, Mengjiao Yi, et al., Chemiluminescent gels of G-quadruplexes in deep eutectic solvents, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S092777572202074X

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) https://onlinelibrary.wiley.com/doi/10.1002/agt2.277

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722050793

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) https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c03965

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) https://pubs.acs.org/doi/full/10.1021/acsomega.2c03983

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) http://nanobioletters.com/wp-content/uploads/2022/09/LIANBS124.132.pdf

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202200510

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) https://www.sciencedirect.com/science/article/abs/pii/S0927776522005914

10572 Poonam Bhadoria, Venkatnarayan Ramanathan, Conformational Landscape and Properties of Psilocybin: A Computational Approach, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202203026

10573 Sukanta Mondal, Structure, bonding, and interaction with molecular hydrogen of the β-D-Glucopyranose―Silver+ (1:1) complex, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4448

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) https://doi.org/10.3390/bios12100851 (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) https://pubs.rsc.org/en/Content/ArticleLanding/2022/CP/D2CP02654F

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) https://www.sciencedirect.com/science/article/abs/pii/S0030402622013511

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) https://www.sciencedirect.com/science/article/abs/pii/S0926337322010074

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222020888

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202200285

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) https://ieeexplore.ieee.org/abstract/document/9913931

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) https://ieeexplore.ieee.org/abstract/document/9913932

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) https://www.sciencedirect.com/science/article/abs/pii/S0308814622025493

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) https://www.sciencedirect.com/science/article/pii/S0142941822003415

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) https://onlinelibrary.wiley.com/doi/10.1002/jcc.26996

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122027727

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019664

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) https://www.sciencedirect.com/science/article/pii/S0009250922007631

10588 Baozhu Yang, Shuang Huang, Theoretical research on the relationships between aromatic ligands and spectroscopic properties of Pt(II) complexes, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2133022

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00739

10590 Hossein Farrokhpour, Mehrdad Gerami, Hamidreza Jouypazadeh, Be2C monolayer as an efficient adsorbent of toxic volatile organic compounds: theoretical investigation, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2132184

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) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2131644 (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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019445

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822007641

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) https://pubs.acs.org/doi/abs/10.1021/acscatal.2c04014

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222020918

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) https://pubs.acs.org/doi/abs/10.1021/acsapm.2c01085

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c04380

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) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.2c00630

10599 Rumyana Yankova, Ivaylo Tankov, Tanya Tsaneva, Crystal structure, intermolecular interactions and NLO properties for imidazolium hydrogen sulfate ionic liquid, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019573

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) https://www.mdpi.com/2073-4352/12/10/1442

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722052020

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) https://pubs.acs.org/doi/abs/10.1021/acscatal.2c04047

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) https://pubs.acs.org/doi/abs/10.1021/acsami.2c11290

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019937

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) https://www.sciencedirect.com/science/article/abs/pii/S0959652622042597 (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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022018841

10607 Zhisheng Laia, Minhui Shena, Yong Shen, et al., Hydrogen bond networks in gas-phase complex anions, RSC Adv., 12, 29137 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05029c

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) https://www.sciencedirect.com/science/article/abs/pii/S1369800122006953

10609 Ona Šivickyt ̇e, Paulo J. Costa, Intrinsic Bond Strength Index as a halogen bond inter-action energy predictor, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/6347e889cfc036406fd49181

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) https://www.sciencedirect.com/science/article/abs/pii/S0925963522006458

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) https://www.sciencedirect.com/science/article/abs/pii/S0022328X22002820

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04194d/

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722017829

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) https://www.sciencedirect.com/science/article/abs/pii/S138614252201112X (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) https://www.sciencedirect.com/science/article/abs/pii/S1010603022005585

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05934g

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) https://www.sciencedirect.com/science/article/pii/S0141813022022693

10618 PRIYA RANI, Ranjeet Dalal, Sunita Srivastava, Tankeshwar Kumar, Tuning Properties of Graphene Quantum Dots by Passivation, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03990g/

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) https://www.sciencedirect.com/science/article/abs/pii/S138358662201913X

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) https://pubs.rsc.org/en/Content/ArticleLanding/2022/CP/D2CP03999K

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202200585

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522011398

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) https://www.sciencedirect.com/science/article/abs/pii/S0927775722021045

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03697e/

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) https://pubs.rsc.org/en/content/articlelanding/2022/me/d2me00152g/

10626 Hang Yang, Yan-Fei Hu, Jun-Jie Ding, et al., Structural evolution and bonding characteristics of neutral Cs2Bn clusters, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2133753

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) https://www.sciencedirect.com/science/article/abs/pii/S016773222202133X

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6918

10629 Jia Gao, Shenyu Shi, Qiuying Li, Huili Ma, Molecular insight into the polymorphism-dependent organic phosphorescence, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822007756

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) https://www.sciencedirect.com/science/article/abs/pii/S1476927122001578

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) https://www.sciencedirect.com/science/article/abs/pii/S2212982022003468

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) https://www.sciencedirect.com/science/article/pii/S0009250922007898

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) https://link.springer.com/article/10.1140/epjp/s13360-022-03308-z

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) https://www.sciencedirect.com/science/article/abs/pii/S1369800122006904

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) https://pubs.acs.org/doi/abs/10.1021/acsanm.2c03169

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202203386

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003279

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722052834

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) https://www.sciencedirect.com/science/article/abs/pii/S221334372201675X

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) https://doi.org/10.3390/catal12101244

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202209642

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) https://www.sciencedirect.com/science/article/abs/pii/S221515322200109X

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) https://www.sciencedirect.com/science/article/abs/pii/S0927775722021252

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) https://www.nature.com/articles/s41467-022-33950-1

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222021286

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) https://www.nature.com/articles/s41929-022-00851-x

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) https://www.sciencedirect.com/science/article/abs/pii/S138614252201160X

10648 Bishwajit Boruah, Bulumoni Kalita, Insights of Hydrogen Adsorption and Dissociation on Ni Doped Mg4 Clusters: A DFT Study, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003206

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj04437d/

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) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2135466

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) https://www.sciencedirect.com/science/article/abs/pii/S0169433222028550 (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) https://www.sciencedirect.com/science/article/abs/pii/S001191642200621X

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) https://www.sciencedirect.com/science/article/abs/pii/S2212982022003869

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) https://doi.org/10.1107/S2053229622009949

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) https://www.sciencedirect.com/science/article/pii/S0162013422003191

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) https://www.sciencedirect.com/science/article/abs/pii/S138358662201975X

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) https://www.sciencedirect.com/science/article/abs/pii/S0165237022003205

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) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c02210

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822007860

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c02735

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) https://pubs.acs.org/doi/abs/10.1021/acsami.2c14770

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) https://www.sciencedirect.com/science/article/abs/pii/S0045653522033677

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) https://www.sciencedirect.com/science/article/abs/pii/S0013935122017765

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) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.2c01942

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) https://link.springer.com/article/10.1134/S2070205122050021

10666 Ricardo Pino Rios, Alejandro Vásquez-Espinal, Sudip Pan, et al., BH4Ng+ (Ar–Rn): Viable Compounds with a B-Ng Covalent Bond, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200601

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) https://www.sciencedirect.com/science/article/pii/S0141391022003639

10668 S.Sundaram, V.N.Vijayakumar, V. Balasubramanian, ELECTRONIC AND STRUCTURE CONFORMATIONAL ANALYSIS (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) OF HYDROGEN BOND BINARY LIQUID CRYSTAL MIXTURE : DFT /TD-DFT APPROACH, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003334

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) https://www.sciencedirect.com/science/article/abs/pii/S0169433222029075

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722054298

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) https://www.sciencedirect.com/science/article/pii/S1878535222006906

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) https://www.sciencedirect.com/science/article/abs/pii/S0957582022009065

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222021651

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c05554

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202214235

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222021687

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) https://www.sciencedirect.com/science/article/abs/pii/S0169433222029130

10678 Hong Yao, YingDe Li, Geometries and electronic structures of Pn-1Al (n=20-40) cages: A DFT study, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003358

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202202749

10680 Pei Huang, Jiufu Lu, Lingxia Jin, et al., A DFT/TDDFT investigation on chromone derivatives: fluorescence and electronic properties, ResearchSquare (2022) https://www.researchsquare.com/article/rs-2160600/v1

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) https://onlinelibrary.wiley.com/doi/abs/10.1002

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) https://pubs.acs.org/doi/abs/10.1021/acsami.2c15643

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) https://sid.onlinelibrary.wiley.com/doi/abs/10.1002/sdtp.15923

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) https://www.sciencedirect.com/science/article/pii/S2666386422004167

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) https://dialnet.unirioja.es/servlet/articulo?codigo=8620998 (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) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.2c02388

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) https://www.sciencedirect.com/science/article/abs/pii/S0022459622007320

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05456f

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) https://scienceacademique.com/wp-content/uploads/2022/10/SA2129-Galley-Proof-1.pdf

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c04788

10691 Lijun Fang, Zhenxing Li, Chongchong Wu, et al., Understanding adsorption mechanisms of mercury over unburned carbon, Fuel, 333, 126399 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0016236122032239

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022020609

10693 Yan Zhao, Kaiyue Jiang, Can Li, et al., Quantum nanomagnets in on-surface metal-free porphyrin chains, Nat. Chem. (2022) https://www.nature.com/articles/s41557-022-01061-5

10694 Hongping Deng, Yan Chen, Li Xu, et al., A Biomimetic Emitter Inspired from Green Fluorescent Protein, J. Phys. Chem. B (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c07131

10695 Sapphire McNeil, Thomas Malcomson, Andrew Kerridge, A theoretical investigation of uranyl covalency via symmetry-preserving excited state structures, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/Content/ArticleLanding/2022/CP/D2CP02878F

10696 Frank Hu, Francis He, David J. Yaron, Semiempirical Hamiltonians learned from data can have accuracy comparable to Density Functional Theory, Arxiv (2022) https://arxiv.org/pdf/2210.11682.pdf

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) https://www.sciencedirect.com/science/article/abs/pii/S014181302202459X

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222004472 (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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022020671

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003346

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) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp03299f

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) https://www.sciencedirect.com/science/article/pii/S0167732222021985

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822007902 (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) https://www.sciencedirect.com/science/article/abs/pii/S014181302202459X

10705 Feilong Wang), Qiongrong Ou, Shuyu Zhang, Enhancement of intrinsic optical transitions in silicon nanocrystals by state localization, Phys. Rev. B, 106, 155425 (2022) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.155425

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02734

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) https://www.sciencedirect.com/science/article/abs/pii/S0030402622013973

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) https://pubs.acs.org/doi/abs/10.1021/acsami.2c13610

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) https://www.sciencedirect.com/science/article/abs/pii/S037673882200864X

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) https://link.springer.com/article/10.1007/s00214-022-02933-2

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222022048

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) https://link.springer.com/article/10.1007/s13204-022-02687-0

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) https://pubs.acs.org/doi/abs/10.1021/acsnano.2c07521

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) https://www.nature.com/articles/s41467-022-34139-2 (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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022020488

10716 Issa M.El Nahhal, MustafaAl Aqad, Fawzi S.Kodeh, et al., N-Halamine-modified mesoporous silica for water disinfection, Mater. Chem. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0254058422012421

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) https://www.sciencedirect.com/science/article/abs/pii/S1001841722009597 (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) https://www.sciencedirect.com/science/article/abs/pii/S0165237022003230

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522011994

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202203110

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222004484

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) https://www.sciencedirect.com/science/article/abs/pii/S0925963522006823 (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) https://www.sciencedirect.com/science/article/pii/S0162013422003397

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) https://link.springer.com/article/10.1007/s00894-022-05351-0

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) https://www.sciencedirect.com/science/article/abs/pii/S0022231322007347

10726 Erli Yanga, Hong Yanga, Zhenqiang Ning, et al., Construction of Carbon Dots with Wavelength-tunable Electrochemiluminescence and Enhanced Efficiency, ChemRxiv (2022) https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/635a7e14aa27841ac64ee3cd/original/construction-of-carbon-dots-with-wavelength-tunable-electrochemiluminescence-and-enhanced-efficiency.pdf

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) https://www.sciencedirect.com/science/article/abs/pii/S0926337322010669

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4462

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05072b

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02585 (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) https://link.springer.com/article/10.1007/s00214-022-02929-y

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122032707

10733 Yun Xiong, Shicheng Dong, Shenglai Yao, Non-aromatic 1,3-Disilapyrroles: a class of stable organosilicon-based triplet diradicals, ResearchSquare (2022) https://www.researchsquare.com/article/rs-2190177/v1

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) https://www.acgpubs.org/doc/20221029225947355-RNP-2207-2518.pdf

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) https://www.nature.com/articles/s41598-022-23080-5

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) https://www.sciencedirect.com/science/article/pii/S2214914722002203 (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) https://onlinelibrary.wiley.com/doi/10.1002/advs.202204963

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/ps.7259 (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) https://www.sciencedirect.com/science/article/abs/pii/S0014305722006711

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622020457

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222021316 (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) https://www.sciencedirect.com/science/article/abs/pii/S2095495622005721

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) https://www.sciencedirect.com/science/article/pii/S2666386422004301

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) https://www.sciencedirect.com/science/article/abs/pii/S0925963522006926

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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322004832

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202212005

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) https://www.nature.com/articles/s41467-022-34291-9

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) https://www.sciencedirect.com/science/article/abs/pii/S0926337322010347

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) https://www.jstage.jst.go.jp/article/cpb/70/11/70_c22-00307/_pdf/-char/ja

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) https://www.sciencedirect.com/science/article/abs/pii/S0021967322008214 (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) https://doi.org/10.3390/inorganics10110186

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) https://www.sciencedirect.com/science/article/abs/pii/S0048969722069327

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02392

10754 Jiawei Guo, Wenhao Li, Yitao Liao, et al., Thermodynamic Equilibrium-Nonequilibrium Competition in Nanofilaments for Achieving Complementary Electronic Synapses, Adv. Funct. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202207885

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) https://pubs.acs.org/doi/full/10.1021/acsorginorgau.2c00040

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222022334

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) https://ieeexplore.ieee.org/document/9928296

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122031763

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj04111a/

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.202200342

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202202594

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra04844b

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) https://www.tandfonline.com/doi/abs/10.1080/00032719.2022.2141768 (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) https://www.sciencedirect.com/science/article/abs/pii/S002195172200433X (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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04307f/

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222021936 (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) https://www.sciencedirect.com/science/article/abs/pii/S1876107022003753

10768 Famin Yu, Zhonghua Liu, Jiarui Li, et al., Bottom-up design and assembly with superatomic building blocks, Chin. Phys. B (2022) https://iopscience.iop.org/article/10.1088/1674-1056/ac9e97

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) https://www.sciencedirect.com/science/article/abs/pii/S1226086X22006050

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222021894

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) https://www.sciencedirect.com/science/article/pii/S0022024822004341

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022021172

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) https://www.sciencedirect.com/science/article/abs/pii/S0927775722022117

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422008156

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) https://www.sciencedirect.com/science/article/abs/pii/S0142961222005397

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) https://www.sciencedirect.com/science/article/abs/pii/S138589472205584X

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) https://doi.org/10.1016/j.arabjc.2021.103568

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) https://doi.org/10.1016/j.ijleo.2022.170185

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27024

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202205010 (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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022021275

10782 Shingo Hashimoto, Ryohei Kishi, Kazukuni Tahara, Theoretical study on the structures, electronic properties, and aromaticity of thia[4]circulenes, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj04359a/

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202201191

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) http://www.dxhx.pku.edu.cn/CN/10.3866/PKU.DXHX202208061

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200257 (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) https://link.springer.com/article/10.1134/S0022476622100067

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222022589

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) https://chemrxiv.org/engage/chemrxiv/article-details/636477e5ecdad55405f9749c

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj04442k/ (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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj04131f/

10791 Han Zhao, Yongwen Ma, Targeted Degradation of a Heterogeneous Catalyst for Removal of Sulfamethoxazole from Wastewater, Catal. Lett. (2022) https://link.springer.com/article/10.1007/s10562-022-04211-z (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) https://www.sciencedirect.com/science/article/abs/pii/S0308814622027790 (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) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202200985

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202201695

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) https://www.degruyter.com/document/doi/10.1515/zpch-2022-0126/html

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj04354h/

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) https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi01801b/

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2138923

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) https://link.springer.com/article/10.1007/s00894-022-05364-9

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) https://link.springer.com/article/10.1007/s00894-022-05362-x (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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522012252

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) https://www.sciencedirect.com/science/article/pii/S0300944022005690

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722056340

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) https://www.sciencedirect.com/science/article/abs/pii/S1010603022006256

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222004514

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) https://www.sciencedirect.com/science/article/abs/pii/S0032386122009843

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022021147

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) https://www.sciencedirect.com/science/article/abs/pii/S138589472205687X

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) https://www.sciencedirect.com/science/article/abs/pii/S0301010422003160

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) https://www.sciencedirect.com/science/article/abs/pii/S0022407322003508

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) https://www.sciencedirect.com/science/article/pii/S2667022422000603

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) https://link.springer.com/article/10.1134/S0036024422110279

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) https://pubs.acs.org/doi/full/10.1021/acsomega.2c04915

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) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c02929

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) https://pubs.acs.org/doi/abs/10.1021/jacs.2c08276

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) https://www.superfri.org/index.php/superfri/article/view/443

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) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17960

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) https://www.sciencedirect.com/science/article/abs/pii/S0304389422021616

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) https://www.sciencedirect.com/science/article/abs/pii/S2095495622005903

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202200538

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) https://doi.org/10.3390/inorganics10110199

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) https://www.sciencedirect.com/science/article/abs/pii/S0021979722019816 (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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02318k/

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) https://www.sciencedirect.com/science/article/abs/pii/S0927775722022981

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) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.2c02709

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) https://www.sciencedirect.com/science/article/pii/S0272884222039724

10827 Fan Tian, Wangxuan Li, Wenjin Guo, et al., Silver-doped nickel thiolates as electrocatalysts for heterogeneous CO2 reduction, Sci. China Mater. (2022) https://link.springer.com/article/10.1007/s40843-022-2230-6

10828 Chayanika Kashyap, Siddhartha K. Purkayastha, Shahnaz S. Rohman, Ankur Kanti Guha, Inorganic Bergman Cyclization: An Appeal From Theory, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200504 (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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622021323

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) https://www.sciencedirect.com/science/article/abs/pii/S1476927122001669 (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) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.2c00859

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) https://www.sciencedirect.com/science/article/abs/pii/S0927775722022579 (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) https://www.sciencedirect.com/science/article/abs/pii/S0008622322009344

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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322004972

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) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.2c00323

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c03232

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) https://www.sciencedirect.com/science/article/abs/pii/S0927775722022592

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222022930

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) https://www.sciencedirect.com/science/article/abs/pii/S0301010422003214

10840 Shingo Hashimoto, Kazukuni Tahara, Theoretical Study on the Structures, Electronic Properties, and Aromaticity of Thiophene Analogues of Anti-Kekulene, Chemistry, 4, 1546 (2022) https://www.mdpi.com/2624-8549/4/4/102

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) https://www.sciencedirect.com/science/article/abs/pii/S0376738822009267 (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) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2143447

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05844h

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04443a/

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) https://www.sciencedirect.com/science/article/pii/S2773237122000247 (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) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c02925

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2144916

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) https://doi.org/10.1080/10406638.2022.2140681

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122034779

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222023194

10851 Shicheng Dong, Jun Zhu, Predicting Small Molecule Activation including Catalytic Hydrogenation of Dinitrogen Promoted by a Dual Lewis Acid, Chem. Asian J. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202200991

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622021529

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) https://www.tandfonline.com/doi/full/10.1080/10426507.2022.2134373

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) https://www.worldscientific.com/doi/abs/10.1142/S108842462250064X

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) https://link.springer.com/article/10.1007/s11082-022-04240-3

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) https://doi.org/10.21203/rs.3.rs-2217367/v1

10857 Yawei Shi, Yi Zhang, Guobin Song, et al., Efficient degradation of organic pollutants using peroxydisulfate activated by magneticcarbon nanotube, Water Sci. Technol. (2022) https://doi.org/10.2166/wst.2022.371

10858 Cristiana Cesari, Marco Bortoluzzi, Cristina Femoni, et al., Mercurophilic interactions in heterometallic Ru-Hg carbonyl clusters, Inorg. Chim. Acta, 545, 121281 (2023) https://www.sciencedirect.com/science/article/pii/S0020169322004935

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) https://link.springer.com/article/10.1007/s10562-022-04184-z

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) https://link.springer.com/article/10.1007/s10337-022-04220-5

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222022139

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022021998

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) https://www.nature.com/articles/s41560-022-01138-y

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) https://www.tandfonline.com/doi/abs/10.1080/07391102.2022.2144949

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02945 (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) https://www.sciencedirect.com/science/article/pii/S2590147822000808

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) https://www.sciencedirect.com/science/article/abs/pii/S092777572202307X

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) https://www.sciencedirect.com/science/article/abs/pii/S2405829722006006

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) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.2c00476

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) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.2c04597

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522012653

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) https://www.sciencedirect.com/science/article/abs/pii/S0013468622016917

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222023091

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) https://www.sciencedirect.com/science/article/abs/pii/S0006291X22015686

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222023364

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) https://ieeexplore.ieee.org/abstract/document/9944688/

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00866

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) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c02855

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422008491

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202209828

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27036

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) https://www.sciencedirect.com/science/article/abs/pii/S1387181122006709

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) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.2c02600

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) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.2c05024 (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) https://pubs.rsc.org/en/content/articlelanding/2022/cc/d2cc05615a/

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) https://www.sciencedirect.com/science/article/abs/pii/S0141813022026824

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) https://pubs.rsc.org/en/content/articlelanding/2022/ce/d2ce01397e/

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27047

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) https://www.sciencedirect.com/science/article/pii/S2667022422000640

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) https://www.sciencedirect.com/science/article/abs/pii/S1093326322002571

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) https://www.sciencedirect.com/science/article/abs/pii/S1369800122007296

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) https://www.sciencedirect.com/science/article/abs/pii/S002228602202213X

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) https://era.library.ualberta.ca/items/877fb9f7-7995-4b05-aa5b-0bc3a941f7da/download/40b8e82c-b95f-46d6-9f59-1e868ad6e03b

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) https://era.library.ualberta.ca/items/5d3af39a-4c6c-47a4-b73f-a1665aa3215b/download/1a2a91bb-ee7b-4fc8-91db-4ac16f9db86b

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) https://link.springer.com/article/10.1007/s42765-022-00232-w

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200735

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c05400

10898 Michal Navrátil, Ivana Císařová, Petr Štěpnička, Synthesis and coordination of a pair of isomeric ferrocene phosphinoamines, J. Organomet. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022328X22003217

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c02847

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222023571

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) https://www.nature.com/articles/s41612-022-00316-9

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) https://www.sciencedirect.com/science/article/pii/S2211715622003885

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) https://link.springer.com/article/10.1007/s00214-022-02937-y

10904 Lakhya Jyoti Mazumder, Rohan Sharma, Farnaz Yashmin, Pankaz Kumar Sharma, Beryllium bonding with noble gas atoms, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27028

10905 Lei Hou, Junnan Wang, Haiqing Wang, et al., Experimental Detection and Simulation of Terahertz Spectra of Aqueous L-Arginine, Biosensors, 12, 1029 (2022) https://doi.org/10.3390/bios12111029

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522012719

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) https://www.nature.com/articles/s41467-022-34768-7

10908 Nai-Xin Zhang, Congzhi Wang, Jianhui Lan, et al., Actinide-doped boron clusters: from borophenes to borospherenes, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04414e/

10909 Steve Scheiner, Adjusting the Balance between Hydrogen and Chalcogen Bonds, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04591e/

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422008466

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) https://www.sciencedirect.com/science/article/abs/pii/S0022285222001321

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4466

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) https://www.sciencedirect.com/science/article/pii/S0300944022006087

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) https://www.sciencedirect.com/science/article/abs/pii/S1226086X22006463

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) https://www.sciencedirect.com/science/article/abs/pii/S2213343722018565

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj04460a/

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122035335

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) https://chemrxiv.org/engage/chemrxiv/article-details/6376b5a1e70b0adf83a1140b

10919 Yingfeng Zhang, Jian Zhao, A density fitting scheme for the fast evaluation of molecular electrostatic potential, J. Comput. Chem. (2022) http://doi.org/10.1002/jcc.27042

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) https://www.sciencedirect.com/science/article/abs/pii/S0925400522016744 (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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522012793

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222023704

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) https://www.sciencedirect.com/science/article/abs/pii/S0378775322013696

10924 Adsorption of sulfonamides on polyamide microplastics in an aqueous solution: behavior, structural effects, and its mechanism, Chem. Eng. J., 454, 140452 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894722059320

10925 Sana Jindani, Bishwajit Ganguly, Theoretical exploration for the significance of n(S) / n(O) → σ*(C-COOMe) stereoelectronic interaction, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj03861g/

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622022638 (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) https://www.sciencedirect.com/science/article/abs/pii/S1387700322010516

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022022463

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) https://link.springer.com/article/10.1007/s11356-022-23706-1 (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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj04683k/

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722059733

10932 Wanxin Li, Xiangru Zhang, Jiarui Han, Formation of Larger Molecular Weight Disinfection Byproducts from Acetaminophen in Chlorine Disinfection, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.2c06394 (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) https://www.sciencedirect.com/science/article/abs/pii/S0308814622029557

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) https://www.sciencedirect.com/science/article/abs/pii/S0048969722074903

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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02784

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) https://www.nature.com/articles/s41598-022-24200-x

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) https://pubs.acs.org/doi/abs/10.1021/acsami.2c15232

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) https://pubs.acs.org/doi/abs/10.1021/acsnano.2c06915

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222023807

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) https://www.sciencedirect.com/science/article/abs/pii/S0927775722023822

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) https://www.sciencedirect.com/science/article/abs/pii/S2213343722019133 (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) https://doi.org/10.1016/j.chphi.2022.100125 (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) https://www.sciencedirect.com/science/article/abs/pii/S016773222202390X

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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322005151 (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) https://pubs.rsc.org/en/content/articlelanding/2022/an/d2an01693a/

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00703

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) https://pubs.acs.org/doi/abs/10.1021/acsabm.2c00855

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) https://www.sciencedirect.com/science/article/abs/pii/S1010603022006608

10949 Ivan Shtepliuk, Rositsa Yakimova, Nature of photoexcited states in ZnO-embedded graphene quantum dots, Arxiv (2022) https://arxiv.org/abs/2211.12298

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222023947

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722060119

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222023960

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra06149j

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202202915 (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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122035979

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) https://pubs.rsc.org/en/content/articlelanding/2022/qo/d2qo01648f/

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722060405

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) https://www.sciencedirect.com/science/article/abs/pii/S014181302202757X (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) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02885

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222024102

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822009068 (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) https://link.springer.com/article/10.1140/epjd/s10053-022-00555-8

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522013099

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) https://www.sciencedirect.com/science/article/abs/pii/S138589472206082X

10965 Ping-An Yin, Qi Ou, Qian Peng, Zhigang Shuai, Substituent-controlled aggregate luminescence: Computational unraveling of S1/S0 surface crossing, Aggregate, e291 (2022) https://doi.org/10.1002/agt2.291

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222024023 (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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05662c (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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222024047 (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) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.022.202202278

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122036420

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27048

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522012896

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622022791

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) https://www.researchsquare.com/article/rs-2296341/v1

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) https://www.sciencedirect.com/science/article/abs/pii/S0925963522007531

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) https://www.nature.com/articles/s41598-022-21894-x

10977 Braden M. Weight, Ming Zheng, Sergei Tretiak, Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/637eb2a61234cb2cfb20c7be

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622023206

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) https://www.sciencedirect.com/science/article/pii/S2210271X22003759

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) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c03056

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) https://pubs.rsc.org/en/content/articlelanding/2022/ta/d2ta07249a/

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) https://doi.org/10.1016/j.envpol.2022.120775 (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) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c02445

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) https://www.sciencedirect.com/science/article/abs/pii/S0141813022028100

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722061009

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) https://doi.org/10.3390/M1509

10987 Pei Huang, Jiufu Lu, Lingxia Jin, et al., A DFT/TDDFT Investigation on Fluorescence and Electronic Properties of Chromone Derivatives, J. Fluores. (2022) https://link.springer.com/article/10.1007/s10895-022-03095-x

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422008879

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) https://link.springer.com/article/10.1007/s00894-022-05376-5 (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) https://www.sciencedirect.com/science/article/pii/S2667134422000591

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c04214

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) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c03423

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22003735

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) https://pubs.acs.org/doi/abs/10.1021/jacs.2c10407

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) https://www.researchsquare.com/article/rs-2314933/v1

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022023389

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01170

10998 Zhaoguo Zhu, Gaoxiang Liu, Sandra M. Ciborowski, et al., Water activation and splitting by single anionic iridium atoms, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0130277

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) https://www.sciencedirect.com/science/article/abs/pii/S001945222200485X

11000 Equilibrium solubility, non-covalent interactions and solvation thermodynamics of thiamphenicol in aqueous cosolvents of n-propanol/acetone/acetonitrile, J. Chem. Thermodyn. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021961422002518

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) https://www.tandfonline.com/doi/abs/10.1080/10610278.2022.2151366

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) https://www.sciencedirect.com/science/article/abs/pii/S016943322203464X (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) https://www.sciencedirect.com/science/article/abs/pii/S004896972207735X

11004 Zhihao Niu, Sean A. C. McDowell, Qingzhong Li, Triel Bonds with Au Atoms as Electron Donors, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200748

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) https://www.sciencedirect.com/science/article/abs/pii/S0003267022012521

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03920f/

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822008701

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222004745

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) https://www.sciencedirect.com/science/article/abs/pii/S0301010422003354

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) https://www.sciencedirect.com/science/article/abs/pii/S2468823122006952

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722061666

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) https://www.sciencedirect.com/science/article/pii/S2210271X22003796

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2150658

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) https://www.sciencedirect.com/science/article/abs/pii/S0927025622006425

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522013336

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) https://www.sciencedirect.com/science/article/pii/S0019452222004988 (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) https://link.springer.com/article/10.1186/s13065-022-00896-w

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) https://www.sciencedirect.com/science/article/abs/pii/S235249282201889X

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2150657

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022023626

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00807

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) https://iopscience.iop.org/article/10.1088/1674-1056/aca7ec/meta

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) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d2nj05155a (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) https://www.sciencedirect.com/science/article/abs/pii/S0925963522007841

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200789

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022023602 (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) https://www.sciencedirect.com/science/article/abs/pii/S0960148122017839

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27064

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) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp05202d

11030 Jie Liu, Chengrang Leng, Quanan Chen, et al., A Novel AIE Fluorescent Probe for Cu2+ Recognition Based on Salicylaldehyde-azine System, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202203313 (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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322005369

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022023614

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222024941

11034 Ultra-high NH3 absorption by triazole cation-functionalized ionic liquids through multiple hydrogen bonding, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622023826

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01190

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202215650

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) https://www.tandfonline.com/doi/full/10.1080/10406638.2022.2150653

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) https://www.tandfonline.com/doi/full/10.1080/10406638.2022.2149571 (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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122034780

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) https://www.sciencedirect.com/science/article/pii/S1003632622660552?via%3Dihub

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) https://www.sciencedirect.com/science/article/abs/pii/S0022369722005571

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) https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c04929

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202203420

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra07300e

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) https://www.sciencedirect.com/science/article/pii/S0959652622050673

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202211917 (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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122035736

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) https://pubs.acs.org/doi/abs/10.1021/acsaem.2c03065

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) https://pubs.acs.org/doi/abs/10.1021/acs.est.2c05775

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) https://link.springer.com/article/10.1007/s00894-022-05384-5

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) https://sustainenvironres.biomedcentral.com/counter/pdf/10.1186/s42834-022-00158-3.pdf

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) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/elan.202200313

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) https://www.thieme-connect.com/products/ejournals/abstract/10.1055/a-1992-0487

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) https://www.sciencedirect.com/science/article/pii/S1878535222007924

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) https://www.sciencedirect.com/science/article/pii/S0143720822009305 (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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122037437

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c06083

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) https://link.springer.com/article/10.1134/S002247662211018X

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) https://www.sciencedirect.com/science/article/abs/pii/S1010603022007006

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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322005485

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) https://www.sciencedirect.com/science/article/abs/pii/S1386142522013713

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) https://link.springer.com/article/10.1007/s40820-022-00978-3 (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) https://link.springer.com/article/10.1007/s13738-022-02707-4

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) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp05084f

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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322005473

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) https://www.sciencedirect.com/science/article/abs/pii/S0277538722005952

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122038534

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) https://link.springer.com/article/10.1007/s10337-022-04224-1

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) https://pubs.acs.org/doi/abs/10.1021/acsami.2c17326

11070 Qianqian Deng, Jiaying Su, Jun Zhu, Probing the Mechanism of Adaptive Aromaticity in Metallapyridiniums, Inorg. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qi/d2qi02119f/

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) https://iopscience.iop.org/article/10.1088/1402-4896/aca9a2/meta

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) https://www.sciencedirect.com/science/article/abs/pii/S0378775322014483

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) https://www.opticsjournal.net/Articles/OJ649f355a3806a896/FullText

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c06910

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) https://www.sciencedirect.com/science/article/pii/S2211379722007835

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) https://link.springer.com/article/10.1007/s12039-022-02119-0

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) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp04231b

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) https://link.springer.com/article/10.1007/s00894-022-05404-4

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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422009137

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) https://www.sciencedirect.com/science/article/abs/pii/S0048969722078895

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) https://www.sciencedirect.com/science/article/abs/pii/S1387700322010917

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) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01090

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) https://www.sciencedirect.com/science/article/abs/pii/S0048969722078755

11084 Li Xinying, Energy property and covalency of H2S···X (X = N2, CO, CS and SiO) hydrogen bond, Phys. Scripta (2022) https://iopscience.iop.org/article/10.1088/1402-4896/acaa72/meta

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222004976 (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) https://www.sciencedirect.com/science/article/abs/pii/S0009261422009149

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) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj03622c/

11088 Xiyuan Sun, Pengfei Yin, Yi Zhang, et al., Efficient hydrogen storage capacity of La3B18: A DFT study, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922055793

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) https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2022549

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) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp04925b/

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) https://www.sciencedirect.com/science/article/pii/S2214750022002244

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) https://link.springer.com/article/10.1007/s00894-022-05401-7

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) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra05805g

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) https://www.sciencedirect.com/science/article/pii/S2468025722001789 (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) https://www.researchsquare.com/article/rs-2357410/v1

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) https://www.sciencedirect.com/science/article/abs/pii/S014372082200924X

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) https://www.sciencedirect.com/science/article/abs/pii/S1540748922005314

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202217240 (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) https://www.sciencedirect.com/science/article/abs/pii/S0169433222035449

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222025946

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) https://www.sciencedirect.com/science/article/abs/pii/S037838122200320X (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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222004861

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) https://www.sciencedirect.com/science/article/abs/pii/S138589472206380X

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022024176

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) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp05269e

11106 M. Amin Mir, DFT, Hirshfeld Surface, Molecular Docking and Drug Likeness Studies of Medicinally Important Coumarin Molecule, Arab. J. Sci. Eng. (2022) https://link.springer.com/article/10.1007/s13369-022-07476-z

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) https://link.springer.com/article/10.1007/s42250-022-00544-9

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) https://www.sciencedirect.com/science/article/abs/pii/S0022286022024279

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c06052 (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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822009494

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722064117

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202205916 (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) https://onlinelibrary.wiley.com/doi/10.1002/eem2.12565 (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) https://www.sciencedirect.com/science/article/abs/pii/S0269749122020759

11115 Madelyn Smith, Zhen Li, Luke Landry, et al., Consequences of Overfitting the vander Waals Radii of Ions, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/639368760fd99243de3f4d1f

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722064099

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) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.2c05738

11118 Andrey Petrov, Reactivity of sodium pentaphospholide towards C≡E (E = C, N, P, As) triple bonds, PhD Dissertation of Freie Universität Berlin (2022) https://refubium.fu-berlin.de/bitstream/handle/fub188/37173/Dissertation_Petrov.pdf;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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222025934 (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) https://www.nepjol.info/index.php/JNPhysSoc/article/download/48280/36078

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04097b/

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11123 Lin Tu, Theoretical investigation of the electronic absorption spectra of the glucosides, Biophys. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301462222001879

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) https://www.sciencedirect.com/science/article/abs/pii/S1001841722010713

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) https://www.sciencedirect.com/science/article/abs/pii/S0925400522018123

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) https://www.sciencedirect.com/science/article/abs/pii/S0925400522018135

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) https://link.springer.com/article/10.1007/s11696-022-02556-8 (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) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.2c03781

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) https://pubs.rsc.org/en/content/articlelanding/2023/NJ/D2NJ03671A

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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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04557e/

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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) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj05484a/

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) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj04951a/

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) https://aip.scitation.org/doi/abs/10.1063/5.0131507

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6999

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222026861

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/adsc.202200978 (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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722066682

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) https://link.springer.com/article/10.1007/s10904-022-02516-5

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) https://doi.org/10.3390/catal13010031

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202204482

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202200444

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) https://link.springer.com/article/10.1007/s11224-022-02098-5

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202200693

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) https://www.sciencedirect.com/science/article/abs/pii/S0301010422003597

11235 Andrés Verde, Susana Blanco, Juan Carlos López, The Conformations of Isolated Gallic Acid: A Laser-Ablation Rotational Study, Molecules, 28, 159 (2023) https://doi.org/10.3390/molecules28010159

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) https://www.sciencedirect.com/science/article/pii/S0301479722027098

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222026988

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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322005801

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822009664

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2160773 (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) https://www.sciencedirect.com/science/article/pii/S0019452222005301

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) https://pubs.acs.org/doi/full/10.1021/acsomega.2c06878 (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) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c07971 (Multiwfn was not properly cited!)

11244 Ivan Shtepliuk, Cd-substitution effect on photoexcitation properties of ZnO nanodots surrounded by carbon moiety, Arxiv (2022) https://arxiv.org/ftp/arxiv/papers/2212/2212.13750.pdf

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202200430

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) https://www.sciencedirect.com/science/article/abs/pii/S0925400522019049

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622025904

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122040820

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) https://www.sciencedirect.com/science/article/pii/S2666386422005203

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) https://www.tandfonline.com/doi/abs/10.1080/07391102.2022.2159880

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) https://www.mdpi.com/1422-0067/24/1/433

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) https://doi.org/10.3390/molecules28010236

11253 Runzhi Sun, Yeming Wang, Changwei Ge, et al., Molecular structure, spectroscopic and DFT computational studies on 3,9-diazatetraasteranes, Chem. Papers (2022) https://link.springer.com/article/10.1007/s11696-022-02645-8

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) https://www.tandfonline.com/doi/abs/10.1080/00387010.2022.2160462

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22004170

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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322005734

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) https://link.springer.com/article/10.1007/s00894-022-05423-1

11258 Bobo Cao, Chao Wang, Zhengyu Zhou, Insights into the interactions between cellulose and biological molecules, Carbohyd. Res., 523, 108738 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0008621522002397

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp05395k/

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732222027040

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) https://link.springer.com/article/10.1007/s00894-022-05436-w

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) https://pubs.rsc.org/en/Content/ArticleLanding/2022/FD/D2FD00158F

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452222005295

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) https://www.sciencedirect.com/science/article/abs/pii/S0020169322005862

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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622026326 (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) https://www.sciencedirect.com/science/article/pii/S2667022422000962 (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) https://www.sciencedirect.com/science/article/pii/S2666647222000999

11268 Taishan Yan, Xiaoyan Li, Zheng Xu, et al., Experimental and theoretical study on photochromism of triphenylvinyl-naphthopyrans, Dyes Pigments, 211, 111070 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720822009925

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) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj05424h/

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) https://www.sciencedirect.com/science/article/abs/pii/S0016236122040868 (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) https://iopscience.iop.org/article/10.1088/2053-1591/acaf24

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) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.2c03958

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) https://link.springer.com/article/10.1007/s11051-022-05656-4

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) https://link.springer.com/article/10.1134/S0036024422130283

11275 Insights into the HCl formation and volatilization mechanism from organochlorine in coal: A DFT study, Fuel, 338, 127271 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0016236122040959

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202203298

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202202728

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04986d/

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) https://www.sciencedirect.com/science/article/pii/S2211715623000024

11280 Poonam Bhadoria, Venkatnarayan Ramanathan, Conformational Landscape and Hydrogen Bonding Pattern of Psilocin: Computational Insights, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202203994

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200776

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202203437

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202203607 (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) https://www.sciencedirect.com/science/article/abs/pii/S1385894723000049

11285 Tongtong Xu, Beibei Zhou, Yu Tao, et al., Functionality-Induced Locking of Zeolitic Imidazolate Frameworks, Chem. Mater. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.2c02832

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) https://www.sciencedirect.com/science/article/abs/pii/S0048969722084145 (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) https://www.sciencedirect.com/science/article/abs/pii/S1385894722067481

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) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp05052h/

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202200681

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) https://doi.org/10.3390/molecules28010357

11291 Zaheer Masood, Qingfeng Ge, Mechanism and Selectivity of Electrochemical Reduction of CO2 on Metalloporphyrin Catalysts from DFT Studies, Molecules, 28, 375 (2023) https://doi.org/10.3390/molecules28010375

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) https://doi.org/10.3390/polym15010224

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) https://doi.org/10.3390/catal13010098

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) https://link.springer.com/article/10.1007/s00894-022-05435-x

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) https://www.sciencedirect.com/science/article/abs/pii/S2213343722021169

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732223000120

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) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj05352g/

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) https://link.springer.com/article/10.1007/s11224-022-02120-w

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) https://doi.org/10.3390/catal13010100 (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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622026417 (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) https://www.sciencedirect.com/science/article/abs/pii/S1383586622026491

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2162931 (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) https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.2c03919 (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) https://www.sciencedirect.com/science/article/abs/pii/S1226086X22007705 (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) https://www.sciencedirect.com/science/article/abs/pii/S1386142523000033

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) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27086

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) https://www.sciencedirect.com/science/article/abs/pii/S0003267022013496

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) https://www.sciencedirect.com/science/article/abs/pii/S0301010423000010

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) https://www.sciencedirect.com/science/article/pii/S1383586623000217

11310 Aleksandr S. Kazachenko, Noureddine Issaoui, Olga Yu. Fetisova, Comprehensive Study of the Ammonium Sulfamate–Urea Binary System, Molecules, 28, 470 (2023) https://doi.org/10.3390/molecules28020470

11311 Haodong Sun, Yazhang Wu, Yuxin Xiao, et al., Promoting intense mechanoluminescence by strengthening C-H⋯π interactions in thioxanthene derivatives, Dyes Pigments (2023) https://www.sciencedirect.com/science/article/pii/S0143720822009767

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c05931

11313 Wentao Fan, Ying Yang, Qing You, et al., Size- and Shape-Dependent Photoexcitation Electron Transfer in Metal Nanoclusters, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c07678

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) https://www.sciencedirect.com/science/article/abs/pii/S0167732223000144

11315 Yaping Tao, Hengwei Zhang, Yi Wang, Revealing and predicting the relationship between the molecular structure and antioxidant activity of flavonoids, LWT (2023) https://www.sciencedirect.com/science/article/pii/S0023643823000117

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) https://www.sciencedirect.com/science/article/abs/pii/S1001074222006489

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) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra05810c

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) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c07554

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) https://www.sciencedirect.com/science/article/abs/pii/S0019452223000080 (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) https://doi.org/10.3390/nano13020251 (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) https://www.sciencedirect.com/science/article/pii/S2211715623000073

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) http://s-o-i.org/1.1/TAS-12-116-1

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) https://www.sciencedirect.com/science/article/abs/pii/S0143720822009871 (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) https://www.researchsquare.com/article/rs-2400946/v1

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) https://pubs.rsc.org/en/content/articlehtml/2023/cp/d2cp04743h

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) https://www.sciencedirect.com/science/article/pii/S0022286023000170

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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) https://www.sciencedirect.com/science/article/abs/pii/S1386142523000070

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) https://www.sciencedirect.com/science/article/abs/pii/S0960852423000172 (Multiwfn was not properly cited!)

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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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2161582

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) https://www.sciencedirect.com/science/article/abs/pii/S0921452622009152

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) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2300004X

11336 Panhang Liu, Annan Wu, Yi Song, Jing Zhao, Virtual Screening of Soybean Protein Isolate-Binding Phytochemicals and Interaction Characterization, Foods, 12, 272 (2023) https://doi.org/10.3390/foods12020272

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) http://rlhxxb.sxicc.ac.cn/cn/article/doi/10.19906/j.cnki.JFCT.2022048

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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) https://www.sciencedirect.com/science/article/abs/pii/S0022286023000479

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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) https://pubs.acs.org/doi/full/10.1021/acsomega.2c03865

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) https://www.sciencedirect.com/science/article/abs/pii/S0360319922061675

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) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c04163

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) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.2c03481

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) https://chemrxiv.org/engage/chemrxiv/article-details/63ba35271699ca2dd7e74772

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) https://www.researchsquare.com/article/rs-2431513/v1 (Multiwfn was not properly cited!)

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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) https://pubs.rsc.org/en/content/articlelanding/2023/CP/D2CP04039E

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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) https://link.springer.com/article/10.1007/s10967-022-08652-z

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) https://doi.org/10.1098/rsos.220430

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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) https://www.researchsquare.com/article/rs-2379586/v1

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11366 Hui Yuan, Bin Xue, Dingyi Yang, et al., Rational Design of Biological Crystals with Enhanced Physical Properties by Hydrogen Bonding Interactions, Research (2023) https://spj.science.org/doi/10.34133/research.0046

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) https://doi.org/10.3390/sym15010213

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) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202201283

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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) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.2c07386

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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) https://aip.scitation.org/doi/10.1063/5.0134792

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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) https://pubs.rsc.org/en/content/articlehtml/2023/qi/d2qi02634a

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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) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05861h/

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) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2165513

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) https://link.springer.com/article/10.1007/s42250-022-00575-2

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) https://www.sciencedirect.com/science/article/abs/pii/S1385894723001821

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) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra05515e

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) https://www.sciencedirect.com/science/article/pii/S266702242300004X (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) https://www.sciencedirect.com/science/article/pii/S2667325823000079

11399 Daniel Schröder, Peter Kluefers, Bonding in PdCl(NO) and Related Nitrosylmetal Species of the Enemark–Feltham {MNO}10 Type, ZAAC (2023) https://onlinelibrary.wiley.com/doi/10.1002/zaac.202200338

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) https://www.sciencedirect.com/science/article/abs/pii/S0254058423000822

11401 S. Abdel Aal, Aziza K. Alfuhaidi, Enhanced hydrogen storage performance of Li and Co functionalized h-GaN nanosheets: DFT study, J. Mol. Graph. Model. (2023) https://www.sciencedirect.com/science/article/abs/pii/S109332632300013X

11402 Hitler Louis, Goodness J. Ogunwale, Ernest C. Agwamba, et al., Spectroscopic, structural, and intermolecular interactions of 4-(2‑hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023000790

11403 Yilong Zhu, Junnan Hao, Yan Huang, Yan Jiao, A New Insight of Anti-Solvent Electrolytes for Aqueous Zinc-Ion Batteries by Molecular Modeling, Small (2023) https://onlinelibrary.wiley.com/doi/10.1002/sstr.202200270

11404 Yu Wang, Huang Wu, Leighton O. Jones, et al., Color-Tunable Upconversion-Emission Switch Based on Cocrystal-to-Cocrystal Transformation, J. Am. Chem. Soc. (2023) https://pubs.acs.org/doi/abs/10.1021/jacs.2c11425

11405 А.Н. Лукоянов, Ю.В. Зверева, Г.Ю. Жигулин, et al., ВОССТАНОВИТЕЛЬНЫЕ СВОЙСТВА ДИХЛОРИДА ГЕРМАНИЯ ПО ОТНОШЕНИЮ К РЕДОКС-АКТИВНОМУ МОНОИМИНОАЦЕНАФТЕНОНУ DPP-MIAN, (2023) DOI: 10.26902/JSC_id106292

11406 Chunjian Tan, Shaogang Wang, Huiru Yang, et al., Understanding the interaction of nucleotides with UVC light: an insight from quantum chemical calculation-based findings, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05054d/

11407 Xin-bo Yang, Chen-hui Jia, Xiang-yan Miao, et al., Synthesis and characterization of potential polycyclic energetic materials using bicyclic triazole and azetidine structures as building blocks, RSC Adv., 13, 2600 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra06646g

11408 Yuling Zhang, Hongwei Ren, Hasmerya Maarof, et al., The Effect of Water Content on Lignin Solubilization in Deep Eutectic Solvents, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223000740

11409 Wei Liu, Xinli Wang, Renfu Li, et al., The location of benzothiazole on the skeleton of rofecoxib defines an AIEgen and its potential application as multifunctional materials, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023000844

11410 G. Thilagavathi, R. Jayachitra, A. Kanagavalli, et al., (E)-4-((4-chlorobenzylidene)amino)-N-(thiazole-2yl) benzenesulfonamide: Synthesis, characterization and electronic structure theory and docking studies, J. Ind. Chem. Soc., 100, 100910 (2023) https://www.sciencedirect.com/science/article/abs/pii/S001945222300033X

11411 Serigne Fallou Pouye, Sylvain Bernes, Lamine Yaffa, et al., Synthesis and topology analysis of chloridotriphenyl(triphenyl phosphate-jO)tin(IV), Acta Cryst., E79 (2023) https://journals.iucr.org/e/issues/2023/02/00/zl4052/zl4052.pdf

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11413 Adanna D. Nwagu, Hitler Louis, Henry O. Edet, et al., Computational study on nickel doped encapsulated Mg, K, Ca on pristine C24 nanocage for gas sensing applications, Mater. Sci. Semicond. Proc., 157, 107334 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1369800123000276 (Multiwfn was not properly cited!)

11414 K. Vedhapriya, G. Balaji, B. Dhiyaneshwari, et al., Effect of green solvents, molecular structure and topological studies on 4-amino-1-β-d-ribofuranosyl-1,3,5 triazin-2(1H)-one - anti-blood cancer agent, J. Ind. Chem. Soc. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0019452223000353

11415 Xuqin Liu, Lina Hao, Renfa Zhang, et al., Synthesis and thermal stability of a novel polyfunctional pyridine-based derivative featuring amino, nitro, and guanidine groups, Can. J. Chem. (2023) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2022-0057

11416 Bingze Wu, Hao Su, Aoyuan Cheng, et al., The El-Sayed’s rule analogy enables long-lived room temperature phosphorescence in twisted biphenyls, Cell Rep. Phys. Sci. (2023) https://www.sciencedirect.com/science/article/pii/S2666386422005719

11417 Yuanying Liu, Huanxia Cui, Kehui Wei, et al., A new Schiff base derived from 5-(thiophene-2-yl)oxazole as “off-on-off” fluorescence sensor for monitoring indium and ferric ions sequentially and its application, Spectrochim. Acta A (2023) https://www.sciencedirect.com/science/article/abs/pii/S1386142523000616

11418 Masato Nakaya, Takuya Kawai, Shinta Watanabe, Jun Onoea, Micro/macroscopic and density functional studies of the interactions between Molybdenum Trioxide and C60molecule, J. Chem. Phys. (2023) https://aip.scitation.org/doi/abs/10.1063/5.0134207

11419 Kangkan Sarmah, Siddhartha Kumar Purkayastha, Amlan Jyoti Kalita, Ankur Kanti Guha, In Silico Study of Selective Adsorption and Separation of CO2 from Flue Gas Mixture (CH4, CO2, N2) by ZnLi5+ Cluster, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05838c/

11420 Qian Gao, Yu-Hang Li, De-Zhan Chen, Jian-Biao Liu, Exploration of Ligand-Centered Hydride Transfer in La/Y-Catalyzed Deoxygenative Reduction of Tertiary Amides with Pinacolborane, Inorg. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c03793

11421 Mohsen Tamtaji, Qiuming Peng, Tongchao Liu, et al., Non-bonding Interaction of Dual Atom Catalysts for Enhanced Oxygen Reduction Reaction, Nano Energy (2023) https://www.sciencedirect.com/science/article/abs/pii/S221128552300054X

11422 Yuan Wang, Yi-Hui Qian, Ming-Huang Hong, et al., Preparation, characterization, and crystal structures of novel sophocarpine salts with improvements on stability and solubility, J. Mol. Struct., 1279, 134992 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023000935

11423 Hongyan Mu, Hui Li, Chaofan Sun, et al., Different competition mechanism between ESPT and TICT process regulated by protic and aprotic solvent in DHP, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223000818

11424 Mengjiao Guan, Dengfeng Yang, Qing Li, et al., Desalination behavior of composite membrane with petal shaped pore—formed by superimposition of covalent organic framework with large aperture difference, Appl. Surf. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0169433223001174

11425 Hai-Yuan Chi, Xiao-Xia Zhou, Min-Rong Wu, et al., Regulating the reaction pathway of nZVI to improve the decontamination performance through magnetic spatial confinement effect, J. Hazard. Mater., 447, 130799 (2023) https://www.sciencedirect.com/science/article/abs/pii/S030438942300081X

11426 Yaser Balmohammadi, Simon Grabowsky, Arsenic-Involving Intermolecular Interactions in Crystal Structures: The Dualistic Behavior of As(III) as Electron-Pair Donor and Acceptor, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01195

11427 Muhammad Da’i, Maryati, Arifah Sri Wahyuni, et al., Vitamin-B3 Adsorption by a Ti-Doped Graphene, Biointerf. Res. Appl. Chem., 13, 482 (2023) https://biointerfaceresearch.com/wp-content/uploads/2023/01/BRIAC135.482.pdf

11428 Honggang Shi, Zeping Lu, Huajin Xu, et al., Selective and Efficient Synthesis of Pine Sterol Esters Catalyzed by Deep Eutectic Solvent, Molecules, 28, 993 (2023) https://doi.org/10.3390/molecules28030993

11429 Wen Yu, Yiyang Bo, Yiling Luo, et al., Enhancing effect of choline chloride-based deep eutectic solvents with polyols on the aqueous solubility of curcumin–insight from experiment and theoretical calculation, Chin. J. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1004954123000150

11430 Xiang-Zhao Zhu, Hong-Dan Hu, Songhua Chen, et al., Nonlinear Properties of Benzothiadiazole-based Intramolecular Charge-Transfer Compounds, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj06157k/

11431 Chengping Zhang, Tongyun Zhang, Hengdao Quan, Bifunctional solvent-driven hydrodechlorination of 1,2-dichlorohexafluorocyclopentene and mechanism study, J. Fluorine Chem., 266, 110091 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022113923000076

11432 Ying Tu, Keke Chai, Junjie Wu, et al., A rational design to improve selective imaging of tau aggregates by constructing side substitution on N,N-dimethylaniline/quinoxaline D-π-A fluorescent probe, Sens. Actuat. B, 380, 133406 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925400523001211 (Multiwfn was not properly cited!)

11433 Rubarani P. Gangadharan, A. Saral, R. Niranjana Devi, et al., Experimental spectral investigations for structural, electronic, topological properties and molecular docking studies of 2-cyclohexylidene hydrazine carbaxamide, J. Ind. Chem. Soc., 100, 100902 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0019452223000250

11434 Xianju Yan, Jianan Xue, Yue Wang, Synthesis and Theoretical and Photophysical Study on a Series of Neutral Ruthenium(II) Complexes with Donor–Metal–Accepter Configuration, Inorg. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c03602

11435 Zhaofeng Yang, Zhenzhu Cao, Lin Cheng, et al., Theoretical study on the influence of the extra N in transition metal-N4 embedded graphene as efficient CO2 reduction catalysts, Appl. Surf. Sci., 616, 156494 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0169433223001708

11436 Hao Peng, Yulin Xu, Changjiang Zhou, et al., Donor Extension on Spiro-Acridine Enables Highly Efficient TADF-OLEDs with Relieved Efficiency Roll-Off, Adv. Funct. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202211696

11437 Aynur Alizada, Hakan Arslan, Experimental and theoretical studies of a thiourea derivative: 1-(4-Chloro-benzoyl)-3-(2-trifluoromethyl-phenyl)thiourea, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023000972

11438 Erwin García-Hernández, Pristine and X-doped (X = B, N) phosphorene as platform materials to the removal of phenol: A theoretical insight, J. Mol. Liq., 374, 121280 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223000831

11439 Qian Zhang, Rui Yang, Jie Li, et al., Computational investigations on the 4–cyanopyridine adsorbed on ZnO–graphene oxide nanocomposite toward the efficient performance of surface–enhanced Raman scattering, Diamond Relat. Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925963523000183

11440 Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, et al., Adsorption of Molnupiravir anti-COVID-19 drug over B12N12 and Al12N12 nanocarriers: a DFT study, J. Biomol. Struct. Dyn. (2023) https://www.tandfonline.com/doi/full/10.1080/07391102.2023.2169763

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11442 Yang Wang, Rongkai Ren, Fang Chen, et al., Molecularly imprinted MOFs-driven carbon nanofiber for sensitive electrochemical detection and targeted electro-Fenton degradation of perfluorooctanoic acid, Sep. Purif. Technol., 310, 123257 (2023) https://www.sciencedirect.com/science/article/abs/pii/S138358662300165X

11443 Ziying Li, Huanzhang Xie, Huifang Shi, et al., Photosensitizers Dispersed on Nanosized Triterpenoid Matrix with Deaggregation-Enhanced Singlet Oxygen Production, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.2c20364

11444 Chen Guo, Chong Wang, Stability and hydrogen storage properties of Sc6O8 and Y6O8 cage-like complexes, Int. J. Hyd. Energy (2023) https://www.sciencedirect.com/science/article/abs/pii/S0360319922061894

11445 Cristian Guerra, Leandro Ayarde-Henríquez, Eduardo Chamorro, Adolfo Ensuncho, Uncovering Triradicaloid Structures in S1 Benzene Photochemistry, ChemPhotoChem (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202200263

11446 Wei-Sen Xu, Jing Zhu, Yan-Fei Hu, Guang-Fu Ji, Molecular Dynamics Study on the Reaction of RDX Molecule with Si Substrate, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.2c07512

11447 Angelo Pio Sebaaly, Hugo Dias, Lorraine Christ, et al., Insight into the Varying Reactivity of Different Catalysts for CO2 Cycloaddition into Styrene Oxide: An Experimental and DFT Study, Int. J. Mol. Sci., 24, 2123 (2023) https://doi.org/10.3390/ijms24032123

11448 Haonan Wu, Lu Shen, Li Tian, et al., Excitation of quantum-sized (CuS)n clusters for NIR-II photothermal application: Insights from experiment and DFT calculation, J. Alloys Comp., 941, 169005 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925838823003080

11449 Huan Niu, Guanghao Qu, Mingru Li, et al., Improved surface flashover voltage of epoxy following polythiourea-assisted coating with high gas adsorption ability, Appl. Surf. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0169433223002222

11450 M. Vimala, S. Stella Mary, Ahmad Irfan, S. Muthu, Solvent role in molecular structure, thermodynamic quantities, reactions and electronic transitions (TDDFT) on 2-[piperidin-1-yl] phenol, J. Mol. Liq., 375, 121313 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223001162

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11452 Yuan Yuan Li, Yan Fei Hu, Qi Lai, et al., Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaBn (n = 1–12) clusters, Mol. Phys. (2023) https://www.tandfonline.com/doi/abs/10.1080/00268976.2023.2166881

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11454 Swaroop Chandra, Nandalal Mahapatra, N. Ramanathan, K. Sundararajan, The influence of N⋯π pnicogen bonding in π-stacked parallel displaced geometry of nitrobenzene dimers: Evidence using matrix isolation infrared spectroscopy and ab initio computations, J. Mol. Struct., 1279, 135022 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023001230

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11456 Panpan Huang, Mengyang Wang, Zixuan Lu, et al., Putrescine accelerates the differentiation of bone marrow derived dendritic cells via inhibiting phosphorylation of STAT3 at Tyr705, Int. Immunopharmacol., 116, 109739 (2023) https://www.sciencedirect.com/science/article/pii/S1567576923000620 (Multiwfn was not properly cited!)

11457 Xueli Wang, Junnian Wei, Zhenfeng Xi, Inverse Sandwich Arene-Bridged Titanium Complexes Supported by a Bulky Tridentate [O, P, O] Ligand, Organometallics (2023) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.2c00627

11458 Yunan Zhang, Yujiao Li, Xin Su, et al., Improving the solubility of tetrahydropalmatine by introducing sulfonic acid by forming pharmaceutical salts of tetrahydropalmatine with supramolecular helical structure via CAHBs, Journal of Drug Delivery Science and Technology, 80, 104207 (2023) https://www.sciencedirect.com/science/article/abs/pii/S177322472300059X

11459 Shuai-Ting Yan, Zhen-Chao Long, Xi-Ling Xu, et al., Anion photoelectron spectroscopy and quantum chemical calculations of bimetallic niobium-aluminum clusters NbAln‾/0 (n = 3-12): Identification of half-encapsulated symmetric structure for NbAl12‾, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlehtml/2023/cp/d2cp04978c

11460 K. Upendranath, Talavara Venkatesh, S.H Sukanya, H. Shanavaz, Facile synthesis and in-vitro cytotoxicity study of some 5-(4-substituted phenyl)-7-hydroxy-9-methyl-2-thioxo-2,3-dihydro-1H-dipyrimido[1,2-a:4′,5′-d]pyrimidin-4(5H)-one derivative and their Optoelectronic, DFT, and LFPs applications, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023001448 (Multiwfn was not properly cited!)

11461 Meijin Du, Qikun Pu, Xixi Li, et al., Perfluoroalkyl and polyfluoroalkyl substances (PFAS) adsorbed on microplastics in drinking water: Implications for female exposure, reproductive health risk and its mitigation strategies through in silico methods, J. Cleaner Prod. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0959652623003499 (Multiwfn was not properly cited!)

11462 Guijie Zhao, Wei Shi, Hongbin Zhuang, et al., Regulation of ESIPT process based on aromaticity of cyanine dye molecules, J. Lumin., 257, 119735 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022231323000686 (Multiwfn was not properly cited!)

11463 Jinxiang Zuo, Jimin Shen, Jing Kang, et al., B-doped NiFe2Ox based on the activation of peroxymonosulfate for degrading 2,4-dichlorophenoxyacetic acid in water, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723002966 (Multiwfn was not properly cited!)

11464 Snehasish Thakur, Wahedur Sk, Rosa M. Gomila, et al., Theoretical insight on the importance of CH···O and NH···O interactions in the crystal packing of a decavanadate synthesized from a simple V(IV) precursor, Inorg. Chim. Acta (2023) https://www.sciencedirect.com/science/article/abs/pii/S002016932300035X

11465 Innocent Benjamin, Hitler Louis, Akaninyene D. Udoikono, et al., Hydrazineylidene-3-oxopropanal derivatives as antiviral agents for treatment of HBV and HCV: Experimental, DFT, and molecular docking studies, Vietnam J. Chem. (2023) https://onlinelibrary.wiley.com/doi/full/10.1002/vjch.202200063

11466 Wei Cao, Exploring the deagglomerating behaviors of selected additives on oxidized asphaltenes using the steered molecular dynamics approach, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223001307

11467 Yi-lin Wang, Feng-feng Li, Zhe Xiao, et al., Experimental and theoretical studies on the extraction behavior of Cf(III) by NTAamide(C8) ligand and the separation of Cf(III)/Cm(III), RSC Adv., 13, 3781 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra07660h

11468 Yuanming Tan, Zhao Chen, Zengren Tao, et al., A Two-Dimensional Porphyrin Coordination Supramolecular Network Cathode for High-performance Aqueous Dual-Ion Battery, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202217744

11469 Han Zhang, Jun-Cheng Jiang, Tian-Yi Yan, et al., Thermal hazard risk and decomposition mechanism identification of 1-Hexyl-2,3-dimethylimidazolium nitrate: Combined thermal analysis experiment and DFT emulation, Proc. Safety Environ. Prot. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0957582023000769

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11471 Galina Polotskaya, Nadezhda Tian, Ilya Faykov, et al., Novel Design of co-Poly(hydrazide imide) and Its Complex with Cu(I) for Membrane Separation of Methanol/Dimethyl Carbonate Mixture, Membranes, 13, 160 (2023) https://doi.org/10.3390/membranes13020160

11472 D.V. Padmaja, H.R. Rajegowda, B.S. Chethan, et al., New thioether-hydrazide based ONS donor Schiff base and its Pd(II) complex: Synthesis, crystal structure, thermal analysis, hirshfeld surface analysis, quantum chemical studies and molecular docking, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023001424

11473 Yang Liu, Xueping Dang, Shicheng Zhang, et al., Migration detection of six aromatic amines in polyamide food contact materials by HPLC after molecularly imprinted polymer pipette tip solid phase extraction, Food Packag. Shelf Life, 36, 101029 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2214289423000066

11474 Jose L. Trenzado, Cristina Benito, Mert Atilhan, Santiago Aparicio, Hydrophobic Deep Eutectic Solvents Based on Cineole and Organic Acids, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223001253

11475 Wilfredo Evangelista-Falcón, Clément Denhez, Angélica Baena-Moncada, Miguel Ponce-Vargas, Revisiting the Sweet Taste Receptor T1R2-T1R3 through Molecular Dynamics Simulations Coupled with a Noncovalent Interactions Analysis, J. Phys. Chem. B (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c07180

11476 Wanrong Huang, Famin Yu, Yu Zhu, et al., “Z”-Type Tilted Quasi-One-Dimensional Assembly of Actinide-Embedded Coinage Metal Near-Plane Superatoms and Their Optical Properties, Adv. Sci. (2023) https://onlinelibrary.wiley.com/doi/10.1002/advs.202206899

11477 Carlo Gatti, Giovanna Bruno, Chapter 11 - Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry, Advances in Quantum Chemical Topology Beyond QTAIM, 269-333 (2023) https://www.sciencedirect.com/science/article/pii/B9780323908917000037

11478 Haofan Yang, Chao Li, Tao Liu, et al., Packing-induced selectivity switching in molecular nanoparticle photocatalysts for hydrogen and hydrogen peroxide production, Nat. Nanotechnol. (2023) https://www.nature.com/articles/s41565-022-01289-9

11479 Shiyao Niu, Xiaoqing Wu, Qifeng Hou, et al., Theoretical Kinetic Studies on Thermal Decomposition of Glycerol Trinitrate and Trimethylolethane Trinitrate in the Gas and Liquid Phases, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c07282

11480 Hai-bo LI, Wen-xin ZHANG, Ying-hua LI, Wen-gang LIU, Study on Mechanism of Weak Interaction Between Biochar and Phenol Based on Quantum Chemical Calculation, Journal of Northeastern University(Natural Science), 44, 117 (2023) http://xuebao.neu.edu.cn/natural/CN/10.12068/j.issn.1005-3026.2023.01.016

11481 Divya Bhikharee, Lydia Rhyman, Ponnadurai Ramasami, Computational study of the interaction of the psychoactive amphetamine with 1,2-indanedione and 1,8-diazafluoren-9-one as fingerprinting reagents, RSC Adv., 13, 4077 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra07044h

11482 Hanbo Zheng, Yongji Feng, Weijie Lv, et al., Unraveling Weak Interaction of Kinematic Viscosity of Fatty Acid Methyl Esters in Natural Ester Insulating Oils, IEEE Transactions on Dielectrics and Electrical Insulation (2023) https://ieeexplore.ieee.org/document/10024781

11483 Xinmiao Liu, Li Sheng, Potential of Single Transition Metal Atom Embedded C2N as Efficient Catalysts for N2O Reduction: Theoretical Investigation, Adv. Theory Simulat. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202200680

11484 F.E. Abeng, B.I. Ita, V.C. Anadebe, et al., Multidimensional insight into the corrosion mitigation of clonazepam drug molecule on mild steel in chloride environment: Empirical and computer simulation explorations, Results Eng. (2023) https://www.sciencedirect.com/science/article/pii/S2590123023000518

11485 Yingli Su, Guanlin Song, Yan Shen, et al., Mechanisms and Energetics for Hydrogen Abstraction of Thymine Photosensitized by Benzophenone from Theoretical Principle, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05481g/

11486 Chafia Sobhi, Lynda Merzoud, Souad Bouasla, et al., Understanding the mechanism and regio- and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3,3,3-trifluoro-1-nitroprop-1-ene, within the molecular electron density theory, J. Comput. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27080

11487 Dhruva Bhat, L Spoorthy, R Sharanya, et al., Influence of hydroxyl group in stabilizing the Schiff base crystal structure: Crystal structure, computational and molecular docking studies, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023001552

11488 Nabajyoti Baildya, Sourav Mazumdar, Niranjan Kumar Mridha, et al., Comparative study of the efficiency of silicon carbide, boron nitride and carbon nanotube to deliver cancerous drug, azacitidine: A DFT study, Comput. Biol. Med. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0010482523000586

11489 Tong-fang Jing, Da-xia Zhang, Yao-zhong Zhang, et al., Adsorption behaviour and mechanism of Avermectin-based pesticides in soil driven by H-bonds formed between the compounds and humus, Chem. Eng. J., 459, 141647 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723003789

11490 Qiao-Qiao Yan, XiaoYun Zhao, Ting Zhang, Si-Dian Li, Perfect core-shell octahedral B@B38+, Be@B38, and Zn@B38 with an octa-coordinate center as superatoms following the octet rule, ChemPhysChem (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200947

11491 Sumit Kumar Panja, Sumit Kumar, Weak Intra and Intermolecular Interactions via Aliphatic Hydrogen Bonding in Piperidinium Based Ionic Liquids: Experimental, Topological and Molecular Dynamics Studies, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223001575

11492 Yachao Wang, Xiaoran Lin, Mei Wang, Xiaojuan Li, Properties of CF3SO2F under the influence of external electric field: A DFT study, Results Phys. (2023) https://www.sciencedirect.com/science/article/pii/S2211379723000414

11493 Shirong Kang, Hongjie Zhu, Linhua Wang, et al., Adjusting hydrophilicity of g-C3N4 based heterojunction photocatalyst through sulfur-impregnation to enhancing degradation effect of tetracycline, Mater. Sci. Semicond. Proc., 158, 107351 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1369800123000446

11494 A. Aathif Basha, F. Liakath Ali Khan, Predhanekar Mohamed Imran, et al., Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2169475

11495 Kapil S. Ingle, Keshab M. Bairagi, Jyoti Swarup Thakur, et al., Synthesis and Structural and Theoretical Analyses of C≡N···I Halogen-Bonded Liquid Crystalline Complexes of 4-Cyano-4′-alkoxy Biphenyl Systems, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01290

11496 Zeinab Hezarkhani, Paria-Sadat Saei, Alireza Sabri, et al., Metal and nitrogen co-doped carbon dots in the sensitized solar cells, Appl. Organomet. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.7034

11497 Qiang Peng, Tao Xiong, Fangling Ji, Jun Ren, Lingyun Jia, Reduction-Activatable Fluorogenic Nanobody for Targeted and Low-Background Bioimaging, Anal. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.2c04132

11498 Xuan Zheng, Nairong Yang, Yanjun Hou, Kaicong Cai, Dissecting amide-I vibrations in histidine dipeptide, Spectrochim. Acta A (2023) https://www.sciencedirect.com/science/article/pii/S1386142523001099

11499 Aikebaier Jumai, Guo-An Zou, Ge-yu Liu, Haji Akber Aisa, Pyrrolizidine alkaloids from Jacobaea vulgaris Gaertn and theoretical studies on intramolecular interactions, Nat. Prod. Res. (2023) https://www.tandfonline.com/doi/abs/10.1080/14786419.2023.2174533

11500 Ranran Pei, Yulin Xu, Jingsheng Miao, et al., A Tetrahedral Bisacridine Donor Enables Fast Radiative Decay in Thermally Activated Delayed Fluorescence Emitter, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202217080

11501 Wenqian Zhao, Richie Yang, Shengfu Yang, Kan Zhang, Experimental and computational investigations on ring-opening polymerization mechanisms of amide-functional benzoxazines, Macromol. Res. (2023) https://link.springer.com/article/10.1007/s13233-022-00105-6 (Multiwfn was not properly cited!)

11502 K.V.S. Mani Chandrika, Prathyusha V, Is chitin a promising hydrogen storage material? A thorough quantum mechanical study, Int. J. Hyd. Energy (2023) https://www.sciencedirect.com/science/article/pii/S0360319923001799

11503 Meryem Alp, Senay Yurdakul, Experimental and Theoretical Vibrational Spectroscopic, Quantum Chemical Analysis, and Electronic Properties Investigations of Novel Ruthenium Complexes (RuLCl2.2H2O; L: 4,4´-Dimethoxy-2,2´-Bipyridine, 4,4´-Dimethyl-2,2´-Bipyridine), Polyhedron (2023) https://www.sciencedirect.com/science/article/pii/S027753872300044X

11504 Abdulrahman Allangawi, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood, First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction, Int. J. Hyd. Energy (2023) https://www.sciencedirect.com/science/article/pii/S0360319923002938

11505 Kaixin Li, Zhanghao Chen, Xin Jin, et al., Electronic manipulating in hydrated electron simulation of the carbon-halogen bond reductive cleavage, ResearchSquare (2023) https://www.researchsquare.com/article/rs-2482121/v1

11506 Chengmin Gui, Guoxuan Li, Minghao Song, Zhigang Lei, Absorption of dichloromethane in deep eutectic solvents: Experimental and computational thermodynamics, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/pii/S1383586623001892

11507 Fan Xie, Wenhao Sun, Pablo Pinacho, Melanie Schnell, CO2 Aggregation on Monoethanolamine: Observation from Rotational Spectroscopy, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/10.1002/anie.202218539

11508 Jiayu Dai, Ling Zhou, Wenchao Yang, et al., Assembly Rules and Dehydration Mechanism of an Unconventional Hydrate: On the Complexity of the Hydrates of Creatine Phosphate Sodium, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01535

11509 Xia-Ping Lei, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Substitution Effect of Phenanthroline Derivatives on Am(III)/Eu(III) Separation, Inorg. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c03823

11510 Zouaoui Setifi, N´estor Cubill´an, Christopher Glidewell, et al., A combined experimental, Hirshfeld surface analysis, and theoretical study on fac-[tri(azido)(tris(2-pyridyl)amine)iron(III)], Polyhedron, 233, 116320 (2023) https://www.sciencedirect.com/science/article/pii/S0277538723000426

11511 Jae moon Lee, Jeong-Min Park, Jun ho Yoon, et al., Enhanced triplet-triplet annihilation upconversion luminescence through conformational restriction based on donor-acceptor-heavy atom molecules, ChemPhotoChem (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202200326

11512 Collin N. Muniz, Claire A. Archer, Jack S. Applebaum, et al., Two-Coordinate Coinage Metal Complexesas Solar Photosensitizers, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/63d385daae221ac0863efc91

11513 Mohsen Doust Mohammadi, Hitler Louis, Hadi Afaridoon, Ernest C Agwamba, Theoretical study of the interaction of trimethylamine with aluminium nitride nanotube and gallium-doped aluminium nitride nanotube, Bull. Mater. Sci., 46, 22 (2023) https://link.springer.com/article/10.1007/s12034-022-02870-7

11514 Jinhao Gao, Xiaohan Yang, Zhenjuan Chen, et al., CO2 and Magnetic Dual-Responsive Microspheres That Reversibly and Selectively Capture Target Proteins under Mild Conditions, ACS Appl. Polym. Mater. (2023) https://pubs.acs.org/doi/abs/10.1021/acsapm.2c01582 (Multiwfn was not properly cited!)

11515 Rui Gao, Zhen Liu, Zeyu Liu, Tongling Liang, et al., Open-Cage Fullerene as a Selective Molecular Trap for LiF/[BeF]+, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202300151

11516 Yang Liu, Wangchang Li, Peiying Li, et al., Theoretical exploration of noncovalent interactions in Sc2C2@C2n (n = 40, 41, and 42)⊂[12]CPP, PF[12]CPP, RSC Adv., 13, 4553 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra08153a

11517 Chunlin Xu, Dong Wang, Molecular Descriptor and Criterion for Efficient N-Doping of Organic Semiconductors, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/63db374eab681c2c9d29411e

11518 Jia Gao, Li Chen, Wendong Xing, et al., “Nanomagnet-inspired” design on molecularly imprinted nanofiber membrane: Mechanisms for improved transport selectivity of sufficient specific sites, J. Membrane Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0376738823001230

11519 Renfa Zhang, Meihua Zhao, Wenxin Xia, et al., Regulation of external electric field on sensitivity of ICM energetic materials, J. Mol. Model., 29, 62 (2023) https://link.springer.com/article/10.1007/s00894-023-05452-4

11520 Serap Senturk Dalgic, Zaid H. Al-Sawaff, Seyfettin Dalgic, Fatma Kandemirli, A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection, Mater. Sci. Semicond. Proc., 158, 107360 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1369800123000537

11521 Zhimin Gong, Jiahao Wang, Shuai Shao, et al., H2O2 activation over Cu-Schiff bases nanozyme for the removal of amlodipine: Kinetics, mechanism and toxicity evaluation, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/abs/pii/S138358662300237X (Multiwfn was not properly cited!)

11522 Pretam Kumar, Tahira Firdoos, Rosa M. Gomila, et al., Experimental and Theoretical Study of Tetrel Bonding and Noncovalent Interactions in Hemidirected Lead(II) Phosphorodithioates: An Implication on Crystal Engineering, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01173

11523 Azido azole-1,3,4-triazine fused energetic materials: A bioinspired strategy for tuning thermal stability and sensitivity of metal-free primary explosives via hierarchical hydrogen-bond self-assembly, Chem. Eng. J., 459, 141689 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723004205

11524 Chaogan Liu, Fangfang Xiao, Yushu Li, et al., Intermolecular through-space charge transfer enabled by bicomponent assembly for ultrasensitive detection of synthetic cannabinoid JWH-018, Aggregate (2023) https://onlinelibrary.wiley.com/doi/10.1002/agt2.315

11525 Renato Pereira Orenha, Saulo Samuel Pereira Furtado, Giovanni Finoto Caramori, et al., Anion recognition using enhanced halogen bonding through intramolecular hydrogen bonds – a computational insight, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj05969j/

11526 Huanhuan Du, Guocai Tian, The effect of alkyl chain length on imidazole chloroaluminate ionic liquid/Pt(1 1 1) interface and aluminum deposition: A DFT-D3 study, Chem. Phys., 568, 111842 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0301010423000241

11527 Wenxuan Bai, Jinxiang Chen, Fen Liu, et al., Effect of aprotic solvents on physicochemical properties and ferric ion oxidation activity of iron-based ionic liquid, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp03878a/

11528 Highly reinforce the interface stability using 2-Phenyl-1H-imidazole-1-sulfonate electrolyte additive to enhance the high temperature performance of LiNi0.8Co0.1Mn0.1O2/graphite batteries, J. Energy Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2095495623000566

11529 Gen Lu, Kang Ou, Yiwen Jing, et al., The Structural Basis of African Swine Fever Virus pS273R Protease Binding to E64 through Molecular Dynamics Simulations, Molecules, 28, 1435 (2023) https://doi.org/10.3390/molecules28031435

11530 David W. Kastner, Aditya Nandy, Rimsha Mehmood, Heather J. Kulik, Mechanistic Insights into Substrate Positioning That Distinguish Non-heme Fe(II)/α-Ketoglutarate-Dependent Halogenases and Hydroxylases, ACS Catal., 13, 2489 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.2c06241

11531 M.J. Saadh, A.H. Amin, S. Farhadiyan, et al., Sensing functions of an iron-doped boron nitride nanocone towards acetaminophen and its thio/thiol analogs: A DFT outlook, Diamond Relat. Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925963523000742

11532 Lijun Sun, Xingyu Gu, Dongliang Hu, et al., Anti-aging mechanism and rheological properties of lignin, quercetin, and gallic acid as antioxidants in asphalt, Constr. Build. Mater., 369, 130560 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0950061823002714

11533 Xin-Guan Tan, Xue-Feng Liu, Xin Li, et al., Exploring the Unbinding Mechanism of Drugs from SERT via Molecular Dynamics Simulation and its Implication in Antidepressants, Preprints (2023) https://www.preprints.org/manuscript/202302.0059/download/final_file

11534 Jie Lin, Dinghu Zhang, Jian Yu, et al., Amorphous Nitrogen-Doped Carbon Nanocages with Excellent SERS Sensitivity and Stability for Accurate Identification of Tumor Cells, Anal. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.2c05272

11535 Huafa Liang, Kungang Chai, Fang Shen, et al., Methylthiazole Schiff base functionalized SBA-15 for high-performance Pb(Ⅱ) capture and separation, Microporous Mesoporous Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1387181123000471

11536 Daniel Santibañez, Fernando Mendizabal, Understanding lead and mercury adsorption by post-synthetically modified linkers in UiO-66 MOF. A computational theoretical study, Mol. Simulat. (2023) https://www.tandfonline.com/doi/abs/10.1080/08927022.2023.2171073

11537 Chuangye Lu, Da Zhu, Yan Su, et al., Linear Conjugated Coordination Polymers for Electrocatalytic Oxygen Evolution Reaction, Small (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202207720

11538 X. Wang, W.L. Xu, Y.Y. Li, et al., In-depth unveiling the interfacial adsorption mechanism of triazine derivatives as corrosion inhibitors for carbon steel in carbon dioxide saturated oilfield produced water, J. Coll. Interf. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0021979723001923

11539 Hui Yu, Chuanqi Geng, Xinyu Li, et al., Highly selective extraction of aromatics from aliphatics using an N-methylpyrrolidone-based protic ionic liquid, Can. J. Chem. Eng. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjce.24871

11540 Qingfang Mu, Kai Zhang, Huanling Liu, et al., The role of halogen effects and cyclic imide groups in constructing red and near-infrared room temperature phosphorescence molecules: Theoretical perspective and molecular design, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05743c/ (Multiwfn was not properly cited!)

11541 Swapan Sinha, Santanab Giri, Arindam Chakraborty, Exploring an intermolecular Ge/B frustrated Lewis pair from a multicentre Zintl Lewis base, Theor. Chem. Acc., 142, 21 (2023) https://link.springer.com/article/10.1007/s00214-023-02961-6

11542 SheikRameeza Begum, DasariJagadeeswara Rao, Kothagorla Venkata Raghava Rao, et al., Spectral Characterization and Quantum Mechanical Studies of 5-Amino-2-(6-(2-Hydroxyethyl)-3-Oxononyl) Cyclohex-2-Enone Isolated from a Marine Algae, Biointerf. Res. Appl. Chem., 13, 413 (2023) https://biointerfaceresearch.com/wp-content/uploads/2023/01/BRIAC135.413.pdf

11543 Katarzyna M. Krupka, Sylwia Banach, Michał Pocheć, et al., Making and Breaking—Insight into the Symmetry of Salen Analogues, Symmetry, 15, 424 (2023) https://doi.org/10.3390/sym15020424

11544 Tianshi Zhang, Jiguang Li, Baiyi Zu, Xincun Dou, Multi-Hydration Induced Zwitterionic Hydrogel with Open Environment Stability for Chemical Sensing, Adv. Sens. Res. (2023) https://onlinelibrary.wiley.com/doi/10.1002/adsr.202200061

11545 Colton T. Calvert, Elijah G. Schnitzler, Light Absorption by Cinnamaldehyde Constituents of Biomass Burning Organic Aerosol Modeled Using Time-Dependent Density Functional Theory, ACS Earth Space Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acsearthspacechem.2c00344

11546 Samira Sedighi Zadeh, Ali Ebrahimi, Asiyeh Shahraki, The impact of π-π stacking interactions on photo-physical properties of hydroxyanthraquinones, Spectrochim. Acta A, 292, 122453 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1386142523001385

11547 Ziying Zhang, Weiye Qiao, Meinlin Zhu, et al., The Interaction between Nucleotide Bases and Nano Carbon: The Dimension Dominates, Surf. Interf. (2023) https://www.sciencedirect.com/science/article/abs/pii/S246802302300086X

11548 Danting Li, Yadong Wei, Yangyang Hu, et al., Electronic Structures and NLO Properties of a Series of TMDs Lateral-Core–Shell Heterostructures Quantum Dots, Adv. Theory Simulat. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202200791

11549 Daniel Rauber, Frederik Philippi, Julian Becker, et al., Anion and Ether Group Influence in Protic Guanidinium Ionic Liquids, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/Content/ArticleLanding/2023/CP/D2CP05724G

11550 Muhammad Da'i, Arifah Sri Wahyuni, Erindyah Retno Wikantyasning, et al., Insights into the Delivery of Hydrea Anticancer Drug by the Assistance of an Oxidized Silicon Carbide Nanocage, Biointerf. Res. Appl. Chem., 13, 497 (2023) https://biointerfaceresearch.com/wp-content/uploads/2023/01/BRIAC135.497.pdf

11551 Muhammad Da'i, Erindyah Retno Wikantyasning, Maryati, et al., A Titanium-Enhanced Boron Nitride Fullerene for the Drug Delivery of 5-Fluorouracil Anticancer: DFT Study, Res. Appl. Chem., 13, 434 (2023) https://biointerfaceresearch.com/wp-content/uploads/2023/01/BRIAC135.434.pdf

11552 Deli Li, Jiaji Yang, Jiting Chen, et al., Efficient narrowband green OLEDs with TADF sensitizers combining multiple charge-transfer pathways, Mater. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qm/d2qm01363k/

11553 Eiji Yamamoto, Kaoru Kobayashi, Kodai Wakafuji, et al., Theoretical Mechanistic Investigation of the Dynamic Kinetic Resolution of N-Protected Amino Acid Esters using Phase-Transfer Catalysts, J. Org. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c02352

11554 Xiaochen Qi, Na Liu, Zhongen Tang, et al., Quantitative structure–activity relationship models for predicting apparent rate constants of organic compounds with ferrate (VI), Sci. Total Environ., 871, 162043 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0048969723006599

11555 Chongchong Liu, Peifang Wang, Peilin Huang, et al., Photo-induced heterogeneous regeneration of Fe(Ⅱ) in Fenton reaction for efficient polycyclic antibiotics removal and in-depth charge transfer mechanism, J. Coll. Interf. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S002197972300187X

11556 Leiqian Zhang, Jiajia Huang, Hele Guo, et al., Tuning Ion Transport at the Anode-Electrolyte Interface via a Sulfonate-Rich Ion-Exchange Layer for Durable Zinc-Iodine Batteries, Adv. Energy Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202203790

11557 Qiaozhuo Wu, Sean A. C. McDowell, Qingzhong Li, Single-electron spodium bonds: Substituent effects, Appl. Organomet. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.7052

11558 Xiang Wang, Jinchang Yin, Lu Shen, et al., Luminescence properties and excitation behavior of ICG-conjugated nanoparticles for optical theranostics, Opt. Mater., 137, 113541 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925346723001131

11559 Ganesan Paramasivam, Sangaraju Sambasivam, Mahesh Kumar Ravva, Modulating the strength of acceptor in D-A-D type hole transport materials for efficient inverted perovskite solar cells, Chem. Phys., 568, 111847 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0301010423000290

11560 Wen Cheng, Ning Duan, Linhua Jiang, et al., The characteristics of ultraviolet absorption and electronic excitation of sulfate at high concentrations, Spectrochim. Acta A, 293, 122455 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1386142523001403

11561 Tao Tang, Haomin Huang, Jing Hu, et al., Discovery of novel anti-cyanobacterial allelochemicals by multi-conformational QSAR approach, Aquatic Toxicology, 256, 106420 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0166445X23000279

11562 Ahmet Kose, M. Ferdi Fellah, A DFT study of hydrogen adsorption on Pt modified carbon nanocone structures: Effects of modification and inclination of angles, Int. J. Hyd. Energy (2023) https://www.sciencedirect.com/science/article/abs/pii/S0360319923004767

11563 Numan Yuksel, Ahmet Kose, Derya Düzenli, M. Ferdi Fellah, Hydrogen molecule adsorption and sensing on lanthanide (La) doped/decorated carbon nanotube and graphene structures, Journal of Vacuum Science & Technology A, 41, 023202 (2023) https://doi.org/10.1116/6.0002229

11564 Ehsan Ullah Rashid, N. M. A. Hadia, Ahmed M. Shawky, et al., Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential, RSC Adv., 13, 4641 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra07957g

11565 Mengdi Guo, Shaodong Zhou, Xiaoyan Sun, Room-Temperature Conversion of Methane to Methanediol by [FeO2]+, J. Phys. Chem. Lett., 14, 1633 (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c03786

11566 Hui Dong, Yiwei Feng, Yuxiang Bu, Electron Presolvation in Tetrahydrofuran-Incorporated Supramolecular Sodium Entities, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c06944

11567 Si-Han Zhou, Wen-Hui Liao, Yun Yang, et al., (8-Hydroxyquinoline) Gallium(III) Complex with High Antineoplastic Efficacy for Treating Colon Cancer via Multiple Mechanisms, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.2c07742

11568 Pratibha Agarwal, Akhilesh Kumar, Indresh Verma, et al., Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand: Theoretical and Experimental Insights, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2173619

11569 Hongxiang Li, Yun Li, Changbin Wang, et al., Improved degradation of iohexol using electro-enhanced activation of persulfate by a CuxO-loaded carbon felt with carbon nanotubes as an interlayer, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1383586623002447

11570 Shuaijie Jiang, Qing Lang, Yuangang Xu, et al., Theoretical exploration of polynitrogen compounds N6, N8, N10, and N6 ions based on N3− and cyclo-N5−, J. Energ. Mater. (2023) https://www.tandfonline.com/doi/abs/10.1080/07370652.2023.2175394

11571 Jinrui Zhang, Jie Yin, Wendi Fu, et al., Highly efficient extractive desulfurization by specific functionalized porous ionic liquids via C-H···π interactions, Fuel Proc. Technol., 243, 107687 (2023) https://www.sciencedirect.com/science/article/pii/S0378382023000358

11572 Xinyue Wang, Hongxiang Wang, Meixia Zhang, et al., Charge-Separated States Determined Photoinduced Electron Transfer Efficiency in a D-D-A System in an External Electric Field, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c07364

11573 Shuichi Nakamura, Masato Kibe, Tsunayoshi Takehara, Takeyuki Suzuki, Direct Catalytic Enantioselective Reaction of α-Isocyanoacetonitriles with Ketimines Using Cinchona Alkaloid Amide–Cu(II) Catalysts, Org. Lett. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.3c00259

11574 Mengmeng Bai, Zuo Li, Mingxia Shi, et al., Reconstructed Cd(0001) Surface Induced by Adsorption of Triphenyl Bismuth, Coatings, 13, 394 (2023) https://doi.org/10.3390/coatings13020394

11575 Tingwei Wang, Zu-Jia Lu, Zhenxin Yi, et al., Preparation of Multi-functional Type Coordination Compounds: Spanning the quantitative restriction of Oxidizing Groups, Inorg. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qi/d2qi02679a/

11576 Brian S. Daniels, Xintong Hou, Stephanie A. Corio, et al., Copper-Phosphido Catalysis: Enantioselective Coupling of Phosphines and Cyclopropenes, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/63e1a4456d032916bb621ed4

11577 Yifan Zhang, Xianwei Hu, Fengguo Liu, et al., Experimental and quantum chemical investigations on the generation mechanism of Al-V intermediate alloy by aluminothermic reduction of NaVO3, J. Alloys Compd. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925838823005558

11578 Gholamreza Jafari, Heidar Raissi, Ali Saberinasab, Samaneh Pasban, Phosphatidylcholine in the tear film of the eye: Enhanced topical delivery of fluorometholone to the eye, Inorg. Chem. Commun., 150, 110506 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1387700323001181

11579 Zeqi Wang, Yidan Wu, Zidan Cao, et al., Absorption of ethylene dichloride with imidazolium-based ionic liquids, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223002520

11580 Yu Zhou, Peng Luo, Li-Jun Xu, et al., A new fan-like adaptive porous organic cage for the structure determination of liquid perfume molecules, Org. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qo/d2qo02006h/

11581 Jing Ge, Xue-Dong Zhang, Yue Peng, Xi-Lin Bai, Unraveling the effect of solvents on the excited state dynamics of C540A by experimental and theoretical study, RSC Adv., 13, 4924 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra00259d

11582 Xia Wu, Ying Gao, Weijie Chi, et al., Molecular design of dual-emission rhodamine analogs,
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11583 Li Cui, Yuheng Fan, Jin Kang, et al., Novel Class of Crown Ether Functionalized Ionic Liquids with multiple binding sites for Efficient Separation of Lithium Isotopes, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223002155

11584 Fengqi Liu, Yonggang Jiang, Fei Peng, et al., Fiber-Reinforced Alumina-Carbon Core-Shell Aerogel Composite with Heat-Induced Gradient Structure for Thermal Protection up to 1800 ℃, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723004527 (Multiwfn was not properly cited!)

11585 Snehasish Thakur, Sk Wahedur, Rosa M. Gomila, et al., A combined experimental and theoretical study of covalent vs noncovalent dimer formation in vanadium(V) complexes with Schiff base ligands, Polyhedron (2023) https://www.sciencedirect.com/science/article/abs/pii/S0277538723000578

11586 Cui Yu, Yueqian Sang, Yao Li, Xiaosong Xue, Theoretical Study on the Origin of Abnormal Regioselectivity in Ring-Opening Reaction of Hexafluoropropylene Oxide, Molecules, 28, 1669 (2023) https://doi.org/10.3390/molecules28041669

11587 Qian Yi, Xiaoyu Hao, Xinnong Li, et al., Effect of TiO2 nanoparticles on the mass transfer process of absorption of toluene: experimental investigation and molecular dynamics simulation, J. Environ. Chem. Eng. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2213343723002130 (Multiwfn was not properly cited!)

11588 Ming Liu, Guoshuai Liu, Penghui Shao, et al., Electrochemical Removal of Ni–EDTA Mediated by Chlorine and Hydroxyl Radicals on BDD Anodes, ACS EST Water (2023) https://pubs.acs.org/doi/abs/10.1021/acsestwater.2c00598

11589 Yuancheng Qin, Zhenhua Jiang, Yue Guo, et al., Benzotriazole-based structure in porous organic polymer enhancing O2 activation for high-efficient degradation of tetracycline under visible light, Chem. Eng. J., 460, 141810 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723005417

11590 Xiaobin Zhou, Chao Liu, Jie Zhang, et al., Novel 2-amino-2-methyl-1-propanol-based biphasic solvent for energy-efficient carbon dioxide capture using tetraethylenepentamine as a phase change regulator, Fuel, 270, 126930 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0360544223003249

11591 Qianqian Tang, Qing Chen, Mingsong Zhou, Dongjie Yang, Preparation of nano disperse dyes using sulfomethylated lignin: Effects of sulfonic group contents, Int. J. Biol. (2023) https://www.sciencedirect.com/science/article/pii/S0141813023004981

11592 Hejie Qin, Tanjie Zha, Kun Qian, et al., Efficient full dechlorination of chlorinated ethenes on single enzyme-like Co−N4 sites in nitrogen-doped carbons, Appl. Catal. B (2023) https://www.sciencedirect.com/science/article/abs/pii/S0926337323001029

11593 Afef Gannouni, Hitler Louis, Thierry Roisnel, et al., X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C9H15N3)[CdCl4] Hybrid Material against Methicillin-Resistant Staphylococcus aureus (MRSA), Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2169721

11594 Jianlin Yan, Ruyue Wang, Zhenyu Zhang, et al., Unveiling the thermodynamic and molecular mechanisms for the separation of diethoxymethane and ethanol azeotrope by deep eutectic solvents, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223002544

11595 Himabindu Battulaa, Moromi Nath, Sabyashachi Mishra, Subbalakshmi Jayanty, Spirocyclic rhodamine B benzoisothiazole derivative: a multi-stimuli fluorescent switch manifesting ethanol-responsiveness, photo responsiveness, and acidochromism, RSC Adv., 13, 5134 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra08022b

11596 Qing-rui Zeng, Zi-ang Jia, Xu Liu, et al., Multi-Interface polarization engineering constructed 1T-2H MoS2 QDs/Y-NaBi(MoO4)2 Multiple heterostructure for high-efficient piezoelectric-photoelectrocatalysis PDE-5i degradation, Appl. Catal. B (2023) https://www.sciencedirect.com/science/article/abs/pii/S0926337323001030 (Multiwfn was not properly cited!)

11597 Subrahmanya Prasad Kuntar, Ayan Ghosh, Tapan K. Ghanty, Prediction of Donor-Acceptor Type Novel Noble Gas Complexes in the Triplet Electronic State, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05813h/

11598 Tabe N. Ntui, Hitler Louis, Bartholomew B. Isang, et al., Trapping of dichlorosilane (H2SiCl2) gas by transition metals doped fullerene nanostructured materials, J. Ind. Chem. Soc. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0019452223000638 (Multiwfn was not properly cited!)

11599 S Selvakumari, Ahmad Irfan, S Muthu, Solvent –solute interactions, electronic properties, topological and biological explorations of 6-Bromo-7-methylimidazo[1,2-a]pyridine, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223002404

11600 Guan Zhang, Xinxin Liang, Jin Li, Zongkuan Liu, Heuristic-Based Alkaline Hydrolysis Mechanism of Nitrate Ester (Nitrocellulose Monomer) and Nitroamine (Hexogen) Compounds: Electrostatic Attraction Effect of the Nitro Group, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c08748

11601 Yu wang, Rao Chen, Dongmei liu, et al., New functionalized thioxanthone derivatives as Type I photoinitiators for polymerization under UV-Vis LEDs, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj05996g/

11602 Gen Li, Arslan Akbar, Lu-Wen Zhang, et al., Exploring durability and environmental impact of cementitious composites modified by fluoroalkyl-silane based additive, Const. Build. Mater., 370, 130665 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0950061823003768

11603 Fen Liu, Wenxuan Bai, Zhiping Gu, et al., Determination of the acidic structure and Lewis activity in an Fe-based ionic liquid with slope analysis of the quantitative pyridine-IR spectrum, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj05667d/

11604 Zhan-Yun Zhang, Ding Peng, Lihong Liu, et al., Machine Learning Prediction of Hydration Free Energy with Physically Inspired Descriptors, J. Phys. Chem. Lett., 14, 1877 (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c03858

11605 Anjali Ganai, Biswajit Ball, Pranab Sarkar, Modulating the Energetics of C–H Bond Activation in Methane by Utilizing Metalated Porphyrinic Metal–Organic Frameworks, J. Phys. Chem. Lett., 14, 1832 (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c03891

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11607 Olga Yu. Vassilyeva, Elena A. Buvaylo, Oksana V. Nesterova, et al., New Low-Dimensional Organic–Inorganic Lead Halide Hybrid Systems Directed by Imidazo[1,5-a]pyridinium-Based Cation or Imines: Synthesis, Structures, Non-Covalent Interactions and Optical Properties, Crystals, 13, 307 (2023) https://doi.org/10.3390/cryst13020307

11608 Juncai Long, Yongkang An, Zhongzhuo Yang, et al., Efficient boron-based electrolytes constructed by anionic and interfacial co-regulation for rechargeable magnesium batteries, Chem. Eng. J., 461, 141901 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723006320

11609 Jiahui Peng, Bin Li, Wenkai Chen, et al., Atomically dispersed nano Au clusters stabilized by Zr on the TS-1 surface: Significant enhancement of catalytic oxidation ability using H2 and O2, Appl. Surf. Sci., 619, 156733 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0169433223004099

11610 Guangrui Liu, Jingyu Zhao, Kairui Xue, et al., Energetics and Ionic–Electronic and Geometric Variabilities of Hydroxylammonium-Based Salts, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01326

11611 Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, et al., Synthesis of Disubstituted Carboxonium Derivatives of Closo-Decaborate Anion [2,6-B10H8O2CC6H5]−: Theoretical and Experimental Study, Molecules, 28, 1757 (2023) https://doi.org/10.3390/molecules28041757

11612 Xiaowen Wu, Samy Boulos, Victoria Syryamina, et al., Interaction of barley β-glucan with food dye molecules – An insight from pulse dipolar EPR spectroscopy, Carbohyd. Polym. (2023) https://www.sciencedirect.com/science/article/pii/S0144861723001625

11613 Qiuyi Huang, Xiaoxian Chen, Wenlang Li, et al., Local dynamics in a hydrogen-bonded organic framework for adaptive guest accommodation with programmable luminescence, Chem (2023) https://doi.org/10.1016/j.chempr.2023.01.013

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11615 Xinbo Yang, Nan Li, Yuchuan Li, Siping Pang, Insensitive High-Energy Density Materials Based on Azazole-Rich Rings: 1,2,4-Triazole N-Oxide Derivatives Containing Isomerized Nitro and Amino Groups, Int. J. Mol. Sci., 24, 3918 (2023) https://doi.org/10.3390/ijms24043918

11616 Noureddine Mhadhbi, Souad Dgachi, Ali Ben Ahmed, et al., Vibrational Spectroscopies, Global Reactivity, Molecular Docking, Thermodynamic Properties and Linear and Nonlinear Optical Parameters of Monohydrate Arsonate Salt of 4-Aminopyridine, Chem. Africa (2023) https://link.springer.com/article/10.1007/s42250-023-00620-8

11617 Sergi Burguera, Rosa M. Gomila, Antonio Bauzá, Antonio Frontera, Square Planar Pt(II) Ion as Electron Donor in Pnictogen Bonding Interactions, Inorganics, 11, 80 (2023) https://doi.org/10.3390/inorganics11020080

11618 Huixin Wang, Xiaoou Wang, Meiyan Wang, et al., Degradation and transformation of linear alkyl-benzene sulfonates (LAS) in integrated constructed wetland–microbial fuel cell systems, Chemosphere, 321, 138135 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0045653523004022 (Multiwfn was not properly cited!)

11619 Yue Liu, Shukai wang, Yunan Qin, et al., Enhanced TSG stability through co-assembly with C3G: the mechanism behind processing Polygonum multiflorum Thunb with black beans via supramolecular analysis, Food Funct. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/fo/d2fo03402f/

11620 Jing Wang, Xiao-Jun Liu, Dezhan Chen, Jian-Biao Liu, Mechanistic insights into the catalyst-dependent divergent cycloaddition reactions via discrimination between diazo compounds, Org. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qo/d2qo01787c/

11621 Yang Wu, Jing-ying Zhu, Jia-wen Bai, et al., The ability of pre-magnetized zero-valent iron for peroxymonosulfate activation to remove ofloxacin, Chem. Eng. J., 461, 141825 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723005569

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11623 Xinbo Yang, Nan Li, Yuchuan Li, Siping Pang, Insensitive High-Energy Density Materials Based on Azazole-Rich Rings: 1,2,4-Triazole N-Oxide Derivatives Containing Isomerized Nitro and Amino Groups, Int. J. Mol. Sci., 24, 3918 (2023) https://doi.org/10.3390/ijms24043918

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11627 Lianjun Hu, Guofeng Pan, Qi Chen, et al., Experimental and computational investigation of complexing agents on copper dissolution for chemical mechanical polishing process, Coll. Surf. A, 664, 131142 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0927775723002261

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11629 Yimeng He, Huiqin Wang, Changwei Ge, Hong Yan, A comprehensive discussion on photophysical properties of dihydropyridines: Experimental and theoretical studies, J. Mol. Struct., 1281, 135167 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023002673

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11631 Solubility measurement and molecular simulation of unsolvated and solvated estrogen receptor agonist (R)-equol in binary solvents (alcohols + n-heptane) from 273.15 K to 333.15 K, J. Mol. Liq., 376, 121460 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223002635

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11637 Huajian Xu, Zongwei Hao, Junwei Gao, et al., Complexation between rice starch and cellulose nanocrystal from black tea residues: Gelatinization properties and digestibility in vitro, Int. J. Biol. Macromol., 234, 123695 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0141813023005883

11638 Muhammad Hamid Butt, Qurat Ul Ain, Mirza Arfan Yawer, et al., Carboxyl substituted Bambus[6]uril as a Novel Macrocyclic Receptor for Cyanide Anion: A DFT Study, Comput. Theor. Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23000634

11639 Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants, Comput. Theor. Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23000610

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11648 Mingxiang Liu, Lei Zhang, Le Han, et al., Mechanism Analysis of PFHxS Purification in Water Using Nanofiltration under the Coexistence of Sodium Alginate and Ca2+ Based on DFT, Water, 15, 792 (2023) https://doi.org/10.3390/w15040792

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11657 Shideng Yuan, Heng Zhang, Shiling Yuan, Molecular Insights into Cyclodextrin–Adamantane-Modified Copolymer Host–Guest Interactions, Langmuir (2023) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.2c03182

11658 Diana O. Odey, Hitler Louis, Dollars K. Ita, et al., Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202203832

11659 Wenjing Ding, Zhan Zhang, Xi Chen, Chang-guo Zhan, Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids, J. Mol. Model., 29, 83 (2023) https://link.springer.com/article/10.1007/s00894-023-05485-9

11660 Aoqing Cao, Peng Zhao, Hualai Wang, et al., The rapid and sensitive detection of trace copper ions by L-cysteine capped ZnS nanoparticle fluorescent probe and the insight into micro-mechanism: Experiments and DFT study, Spectrochim. Acta A, 294, 122570 (2023) https://www.sciencedirect.com/science/article/abs/pii/S138614252300255X

11661 Michal Michalski, Slawomir Berski, Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations, Molecules, 28, 2360 (2023) https://doi.org/10.3390/molecules28052360

11662 Sambasivarao Kotha, Mohammad Salman, Sohan Lal, et al., Design and Synthesis of Nitro Cage Heterocycles as Energetic Materials Derived from Pentacycloundecane (PCUD) Systems, Asian J. Org. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202300060

11663 Zhiyi Pang, Yi Li, Hanbo Zheng, Rui Qin, Microscopic Mechanism of Electrical Aging of PVDF Cable Insulation Material, Polymers, 15, 1286 (2023) https://doi.org/10.3390/polym15051286

11664 Peilin Xu, Xiumin Chen, Jian Wu, et al., Morphological Regulation Mechanism of Tubular Ferrous Oxalate: Theoretical and Experimental Study, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202204276

11665 Jingyun Tan, Xiushang Xu, Jun Liu, et al., Synthesis of a π-Extended Double [9]Helicene, Angew Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202218494

11666 M. A. Bondarenko, D. A. Zherebtsov, A. S. Novikov, et al., TWO-DIMENSIONAL Cu(II) 5-IODOISOPHTHALATE WITH A 1,2-BIS(4-PYRIDYL)ETHYLENE LINKER: CRYSTAL STRUCTURE AND FEATURES OF ELECTRONIC STRUCTURE, J. Struct. Chem., 64, 112 (2023) https://link.springer.com/article/10.1134/S0022476623010079

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11668 Manish Kumar Tripathi, V. Ramanathan, Nature and Strength of Sulfur-Centered Hydrogen Bond in Methanethiol Aqueous Solutions, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c08314

11669 G. Vijayakumari, N. Iyandurai, M. Raja, et al., Chemical reactivity, solvent effects, spectroscopic (FTIR, Raman, SERS,UV-Visible), Hirshfeld analyses and antimalarial investigation of 3-Acetylbenzoic acid, Chem. Phys. Impact (2023) https://www.sciencedirect.com/science/article/pii/S2667022423000300

11670 Jing-Wen Liu, Yang Xiao, Zhen-Ping Wang, Qing-Wei Li, Electron heat transport in low-rank lignite: combining experimental and computational methods, J. Therm. Anal. Calorim. (2023) https://link.springer.com/article/10.1007/s10973-023-12032-4

11671 Weihao Wang, Zhenghong Chen, Yang Gao, et al., Spheroid Model for Molecular Packing in Crystalline Phase, Arxiv (2023) https://arxiv.org/ftp/arxiv/papers/2303/2303.01172.pdf

11672 Q.H. Zhang, N. Xu, Z.N. Jiang, et al., Chitosan derivatives as promising green corrosion inhibitors for carbon steel in acidic environment: inhibition performance and interfacial adsorption mechanism, J. Coll. Interf. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0021979723003399

11673 Jialing Ma, Lifei Yin, Lixia Ling, et al., The prediction and assessment of properties for high energy density fuel – Adamantane derivatives: The combined DFT and molecular dynamics simulation, Fuel, 343, 127975 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0016236123005884

11674 Wenhui Wang, Kaijin Chen, Huiyan Wu, et al., Benzoxazole-Based Hybridized Local and Charge-Transfer Deep-Blue Emitters for Solution-Processable Organic Light-Emitting Diodes and the In fluences of Hexahydrophthalimido, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.2c23254

11675 Li Wang, Yanli Liu, Quanjiang Li, et al., The effect of intermolecular interaction of the charge transfer complex between molecular tweezer and C60/C70 on its second-order nonlinear optical properties, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp00020f

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11677 Xipeng Yang, Yongjie Dong, Song Ma, et al., Humidity-resistant organic room-temperature phosphorescence materials synthesized using catalyst-free click reaction, Chem. Eng. J., 462, 142198 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723009294

11678 Ling Pei, Weak Interactions between Epinephrine and Thymine, Lett. Org. Chem., 20, 230 (2023) https://www.ingentaconnect.com/content/ben/loc/2023/00000020/00000003/art00005

11679 E.S. Ashlin, G. Edwin Sheela, P.R. Babila, Theoretical density functional analysis with experimental, electronic properties, and NBO analysis on (RS) 3-(-3, 5-Dichlorophenyl)-5-methyl-5-vinyloxazolidine2,4‑dione, Chem. Phys. Impact, 6, 100186 (2023) https://www.sciencedirect.com/science/article/pii/S2667022423000269 (Multiwfn was not properly cited!)

11680 Zhiyi Pang, Yi Li, Yiyi Zhang, Electrical Breakdown Mechanism of ENB-EPDM Cable Insulation Based on Density Functional Theory, Polymers, 15, 1217 (2023) https://doi.org/10.3390/polym15051217

11681 Xiao-Ying Liu, Zi-Lin Zhao, Ting-Ting Hao, Xing Li, A simply visual and rapidly colorimetric detection of Hg2+ in cosmetics based on gold nanoparticles modified by sulfadiazine, Opt. Mater., 137, 113622 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925346723001945

11682 Shaghaf Mobin Ansari, Ghazala Khanum, Muneer-Ul-Shafi Bhat, et al., Studies towards Investigation of Naphthoquinone-based Scaffold with Crystal Structure as Lead for SARS-CoV-19 Management, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023003538 (Multiwfn was not properly cited!)

11683 Chekatti Leyla, Madi Fatiha, Nouar Leila, Oumeddour Rabah, Solubility and Antioxidant Activity of 1,2-Dihydro-2-Methyl-2-Phenyl-3H-Indole-3-One-1-Oxyl Hosted at Randomly Methylated-Βétacyclodextrin: A Computational Investigation, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2146148

11684 Long Yu, Lixiang Feng, Zhongyu Wei, et al., Tunable Fluorescent Artificial Receptor Biosensor Based on Programmable Lanthanide Metal-Organic Framework for Highly Selective Neurotransmitter Detection, Adv. Funct. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202300309

11685 Zakir Ullah, Hyun Jee Kim, Y. Sheena Mary, et al., Unlocking the potential of ovalene: A dual-purpose sensor and drug enhancer, J. Mol. Liq., 377, 121540 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223003434

11686 Chunlei Zhou, Mingda Wang, Weihan Guo, et al., Lactam node as a two-fold functional unit for achieving highly efficient and tunable dual-state emitters, Dyes Pigments, 213, 111198 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720823001237

11687 Ebru Keskin, Hakan Arslan, Synthesis, crystal structure, DFT calculations, and Hirshfeld surface analysis of an NNN pincer type compound, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023003496

11688 Yamei Zheng, Sangyi Zhang, Yuchen Liu, et al., A novel binary solid-liquid biphasic functionalized ionic liquids for efficient CO2 capture: Reversible polarity and low energy penalty, Sep. Purif. Technol., 313, 123486 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1383586623003945

11689 Pan Xu, Zhijie Shang, Guoxuan Li, et al., A novel silica-reinforced P(AM/AMPS/SA/TM-SiO2) microspheres for selective adsorption of methylene blue from aqueous solution, Sep. Purif. Technol., 313, 123495 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1383586623004033

11690 Tianhang Shan, Xin Ma, Hui Li, et al., Plant-derived hybrid coatings as adsorption layers for uranium adsorption from seawater with high performance, J. Membrane Sci., 675, 121547 (2023) https://www.sciencedirect.com/science/article/abs/pii/S037673882300203X (Multiwfn was not properly cited!)

11691 Ling Pei, Weak Interactions between Epinephrine and Thymine, Lett. Org. Chem., 20, 232 (2023) https://www.eurekaselect.com/article/126497

11692 Tianhua Wang, Jinkang Ma, Kai Xu, et al., Optimization of Spatial Arrangement and Optical Nonlinearity of Chalcone Crystals by Halogen Substituted Donor Groups, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01451

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11694 Wenyang Fan, Chunliang Ge, Delong Ding, et al., Research on separation sulfides from fuel oil using sulfolane: Liquid-liquid equilibrium and mechanism exploration, J. Chem. Thermodyn. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0021961423000332

11695 Xiaojia Wu, JunJun Shi, Hui Yu, et al., Pyridine Ionic Liquid-Based Deep Eutectic Solvents Selectively Separating Toluene from Alkanes, Energy Fuels (2023) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.2c03681

11696 Jie Chen, Yao Zhou, Xingyi Huang, et al., Ladderphane copolymers for high-temperature capacitive energy storage, Nature, 615, 62 (2023) https://www.nature.com/articles/s41586-022-05671-4

11697 Volga Kojasoy, Dean J. Tantillo, Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c07600

11698 Jiajing Bao, Xingchi Zhang, Hongfei Bie, et al., A quantum chemical computation and model investigation for autoignition kinetic of a long chain oxygenate: Tri-propylene glycol methyl ether, Fuel, 343, 127933 (2023) https://www.sciencedirect.com/science/article/abs/pii/S001623612300546X

11699 ZHUANG LYUCHAO, DEVELOPMENT OF METAL HALIDE PEROVSKITE FILMS FOR LIGHT EMITTING DIODE APPLICATIONS, PhD Dissertation of The Hong Kong Polytechnic University (2022) https://theses.lib.polyu.edu.hk/bitstream/200/12182/3/6630.pdf

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11707 Zhipeng Qiu, Ling Chen, Chenlu Rao, Bo Zheng, Starch-guar gum-ferulic acid molecular interactions alter the ordered structure and ultimate retrogradation properties and in vitro digestibility of chestnut starch under extrusion treatment, Food Chem., 416, 135803 (2023) https://www.sciencedirect.com/science/article/abs/pii/S030881462300420X

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11712 Xi Sun, Wang-qiang Lin, Kun Jiang, et al., Accelerating screening and assembly of promising MOFs with open Cu sites for isobutene/isobutane separation with a data-driven approach, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05410h/

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11720 Rongchuan Su, Zhenmei Huang, A Series of Singlet-Triplet InVerted TADF Fluorescent Probes with High Stability, Low Molecular Weight, and Synthesis Accessibility, Adv. Theory Simulat. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202200863

11721 Qi Cheng, Wenxin Yan, Tian Li, et al., Insights into the regioselectivity and diastereoselectivity of the Nazarov cyclization of 3-alkenyl-2-indolylmethanol with tryptophol, Org. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qo/d2qo01896a/

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11724 Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, et al., Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study, RSC Adv., 13, 7237 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra00431g

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11749 Wei Zhou, Fei Wang, Aimin Li, et al., A Superphane-based carcerand for arsenic detoxification via imprisoning arsenate, Cell Rep. Phys. Sci., 4, 101295 (2023) https://doi.org/10.1016/j.xcrp.2023.101295

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11754 Flávio O. Sanches-Neto, Nayara D. Coutinho, Vincenzo Aquilanti, et al., Mechanism and Kinetics of The Degradation of Nitazoxanide and Hydroxychloroquine Drugs by Hydroxyl Radicals: Theoretical Approach to Ecotoxicity, J. Braz. Chem. Soc. (2023) https://dx.doi.org/10.21577/0103-5053.20230025

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11756 Na Hou, Ting-Ting Liu, Xiao-Hui Fang, et al., A comparative study on nonlinear optical properties of zinc porphyrins analogs: Coordination atoms and group effects, Int. J. Quantum Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27104

11757 Yuxin Jiang, Xinyuan Zhang, Xianzhen Xu, et al., Mixing behavior of 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide and 1-Ethyl-3-methylimidazolium tetrafluoroborate binary ionic liquids mixtures, Chem. Phys., 569, 111858 (2023) https://www.sciencedirect.com/science/article/abs/pii/S030101042300040X

11758 Sahana D., Dileep C.S., Lohith T.N., et al., Crystal structure studies, Hirshfeld surface analysis, 3D energy frameworks, computational studies and docking analysis of a 2-(4-nitrophenyl)-2-oxoethyl 2-methoxybenzoate, J. Mol. Struct., 1282, 135215 (2023) https://www.sciencedirect.com/science/article/abs/pii/S002228602300306X

11759 Jyotshna Saikia, Th. Gomti Devi, T. Karlo, Synthesis, spectroscopic, and molecular interaction study of lead(II) complex of DL-alanine using experimental techniques and quantum chemical calculations, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023003083

11760 Zishan Yan, Tong Chen, Lingpeng Yan, et al., One-Step Synthesis of White-Light-Emitting Carbon Dots for White LEDs with a High Color Rendering Index of 97, Adv. Sci. (2023) https://onlinelibrary.wiley.com/doi/10.1002/advs.202206386

11761 Bin Li, Lingling Liu, Yuan Wang, Chunju Li, Structurally Diverse Macrocycle Co-Crystals for Solid-State Luminescence Modulation, ResearchSquare (2023) https://www.researchsquare.com/article/rs-2584241/v1

11762 Hamadou Hadidjatou, Olivier Holtomo, Ousmanou Motapon, Structures and solvent effects on the 1H and 13C NMR chemical shifts of the family of three pro-lithospermate molecules: DFT study, AIP Adv., 13, 025359 (2023) https://doi.org/10.1063/5.0139044

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11764 Yuyang Dai, Zhuofeng Xie, Manling Bao, et al., Multiple stable redox states and tunable ground states via the marriage of viologens and Chichibabin's hydrocarbon, Chem. Sci. (2023) https://pubs.rsc.org/en/content/articlehtml/2023/sc/d3sc00102d

11765 Muhammad Waqas, N. M. A. Hadia, Ahmed M. Shawky, et al., Theoretical framework for achieving high Voc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics, RSC Adv., 13, 7535 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra00038a

11766 Peng Wang, Jingni Li, Yulong Zhang, et al., Influence of ligands on lithium salt properties: A comprehensive approach to the structure-function relationship, J. Power Sources, 565, 232881 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0378775323002562

11767 Shradha Lakhera, Meenakshi Rana, Kamal Devlal, et al., Photovoltaic Characteristics of Organic Heterocyclic 2,9-dimethyl Quinacridone in Different Solvents Using DFT Approach, J. Photochem. Photobiol. A (2023) https://www.sciencedirect.com/science/article/abs/pii/S1010603023001296

11768 Chenggang Li, Yingqi Cui, Tian Hao, et al., Theoretical investigations on the structures, electronic and optical properties of neutral and anionic M2-doped B24 clusters (M=Li, Na, K), New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj00041a/

11769 Peng Zhao, Zhen Wang, Yanan Wang, et al., A novel heavy-atom-free lysosome-targeted BODIPY as triplet photosensitizer based on SOCT-ISC mechanism for photodynamic therapy, Dyes Pigments (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720823001390

11770 Yuanfu Deng, Fang Nan, Wanting Li, et al., Use the Functional Electrolyte Containing 2-Propynemethanesulfonate or 2-Propynebenzenesulfonate Additives to Improve the Long-Cycle Performance of LiNi0.8Co0.1Mn0.1O2/Graphite Batteries, J. Electrochem. Soc. (2023) https://iopscience.iop.org/article/10.1149/1945-7111/acc27c/meta

11771 Lu Xing, Zhenguo Dou, Xiumian Cao, et al., Exploring Electronic Energy Level Structure and Excited Electronic States of β-carotene by DFT, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05594e/

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11773 C. Ragi, K. Muraleedharan, Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM, Theor. Chem. Acc., 142, 30 (2023) https://link.springer.com/article/10.1007/s00214-023-02970-5

11774 Lucy E. Afahanam, Hitler Louis, Innocent Benjamin, et al., Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.2c06630

11775 Miaofei Huang, Yan Zeng, Guangchao Han, Yuanping Yi, Impact of Polarization Effect on Exciton Binding Energies and Charge Transport for the Crystals of Chlorinated ITIC Derivatives, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c08984

11776 Mengyang Li, Xilin Luo, Yaoxiao Zhao, et al., Metal Atoms (Li, Na, and K) Tuning the Configuration of Pyrrole for the Selective Recognition of C60, Inorg. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.3c00054

11777 Changjiang Zhou, Haichao Liu, Jianai Chen, et al., An Ultra-Sensitive Fluorescent Probe Based on Hybridized Local and Charge-Transfer Materials for Quantitative Detection of Propanol Isomers, Adv. Opt. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202202757 (Multiwfn was not properly cited!)

11778 Alexander P. Voronin, Artem O. Surov, Andrei V. Churakov, Mikhail V. Vener, Supramolecular Organization in Salts of Riluzole with Dihydroxybenzoic Acids—The Key Role of the Mutual Arrangement of OH Groups, Pharmaceutics, 15, 878 (2023) https://doi.org/10.3390/pharmaceutics15030878

11779 Yi-Jiangcheng Li, Tian-Le Hong, Hong-Chao Chen, et al., Odorant-Binding Protein 6 Contributes High Binding Affinity to Insecticides in a Parasitic Wasp Meteorus pulchricornis (Hymenoptera: Braconidae), J. Agric. Food Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.2c08390

11780 Qiaorui Wang, Fei He, Jinxing Gu, et al., Cu(II) removal from water by trimercapto-s-triazine trisodium salt modified alkaline lignin, Environ. Sci. Pollut. Res. (2023) https://link.springer.com/article/10.1007/s11356-023-26145-8

11781 Mei-Xia Ye, Xiao-Jun Luo, Yu Liu, et al., Sex-Specific Bioaccumulation, Maternal Transfer, and Tissue Distribution of Legacy and Emerging Per- and Polyfluoroalkyl Substances in Snakes (Enhydris chinensis) and the Impact of Pregnancy, Environ. Sci. Technol. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.est.2c09063

11782 Ying Liu, Baogang Sun, Wenting Jia, et al., Study on Removal Mechanism for Copper Cyanide Complex Ions in Water: Ion Species Differences and Evolution Process, Int. J. Mol. Sci., 24, 5066 (2023) https://doi.org/10.3390/ijms24065066

11783 Xianwu Jing, Li Zhou, Youquan Liu, et al., Molecular Dynamics Simulation of CO2 Hydrate Growth in NaCl Aqueous Solution, SPE Prod & Oper (2023) https://onepetro.org/PO/article-abstract/doi/10.2118/214332-PA/516727/Molecular-Dynamics-Simulation-of-CO2-Hydrate?redirectedFrom=fulltext

11784 Hongxin Qiu, Xiaohao Sun, Bozeng Wu, et al., Nitrobenzoate as a flotation depressant for arsenopyrite: A theoretical study of the structure-reactivity relationship, J. Mol. Liq., 377, 121493 (2023) https://www.sciencedirect.com/science/article/pii/S0167732223002969

11785 Junchao Ma, Bing Yang, Xiaojie Hu, et al., The binding mechanism of benzophenone-type UV filters and human serum albumin: The role of site, number, and type of functional group substitutions, Environ. Pollut., 324, 121342 (2023) https://www.sciencedirect.com/science/article/pii/S0269749123003445

11786 R. Niranjana Devi, P. Pounraj, S Birendra Kumar, et al., Electronic, intermolecular, quantum computational investigations, molecular docking and simulation studies of the potent antiviral drug EIDD-2801, J. Ind. Chem. Soc., 100, 100953 (2023) https://www.sciencedirect.com/science/article/pii/S0019452223000766

11787 Natalí P. Debia, Jenifer M. Muller, Paulo F.B. Gonçalves, et al., Effective enantioselective recognition by steady-state fluorescence spectroscopy: Towards a paradigm shift to optical sensors with unusual chemical architecture, Spectrochim. Acta A, 294, 122526 (2023) https://www.sciencedirect.com/science/article/pii/S1386142523002111

11788 Xiaodong Ge, Guanhua Meng, Baohe Liu, Effects of molecular structure and existing forms on degradation of emerging contaminants by LaFeO3/NDA−99−oxygen vacancy−driven photo−Fenton system, J. Clean. Prod., 396, 136483 (2023) https://www.sciencedirect.com/science/article/pii/S0959652623006418 (Multiwfn was not properly cited!)

11789 Ruchi Jha, Pratim Kumar Chattaraj, Effect of confinement on the structure, stability and aromaticity of Be32−, Chem. Phys. Lett., 816, 140390 (2023) https://www.sciencedirect.com/science/article/pii/S0009261423000957 (Multiwfn was not properly cited!)

11790 Christopher S. Qiu, Nicholas P. Qiu, Christopher Flinna, Yuming Zhao, DFT mechanistic studies of boron–silicon exchange reactions between silyl-substituted arenes and boron bromides, Phys. Chem. Chem. Phys., 25, 6714 (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05615a/

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11792 Hitler Louis, Benita J. Usun, Ernest C. Agwamba, et al., Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption, Mater. Sci. Semicond. Proc., 159, 107402 (2023) https://www.sciencedirect.com/science/article/pii/S1369800123000951

11793 Ying Zhao, Fei Li, Fenfen Ma, et al., Theoretical prediction of nanomolar and sequence-selective binding of synthetic supramolecular cucurbit[7]uril to N-terminal Leu-containing tripeptides, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp03818h/

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11795 Liping Wang, Xuechun Fan, Siyao Wang, Yuzhi Chang, High fixed carbon and low ash hydrochar production from sewage sludge with addition of phloroglucinol: Theoretical modeling of reaction mechanism using density functional theory, Fuel Proc. Technol., 244, 107703 (2023) https://www.sciencedirect.com/science/article/pii/S0378382023000516

11796 Haoyue Xiang, Salvatore Ferla, Carmine Varricchio, et al., Biocatalytic and Chemo-Enzymatic Synthesis of Quinolines and 2-Quinolones by Monoamine Oxidase (MAO-N) and Horseradish Peroxidase (HRP) Biocatalysts, ACS Catal., 13, 3370 (2023) https://pubs.acs.org/doi/full/10.1021/acscatal.2c05902 (Multiwfn was not properly cited!)

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11802 Poonam Parkar, Ajay Chaudhari, Reversible hydrogen storage on multiple Ti-doped B12C6N6 nanocage, J. Energy Storage, 62, 106910 (2023) https://www.sciencedirect.com/science/article/pii/S2352152X23003079

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11807 Xiaoyang Jin, Guanjun Wang, Mingfei Zhou, Mg(i)–Fe(–ii) and Mg(0)–Mg(i) covalent bonding in the MgnFe(CO)4− (n = 1, 2) anion complexes: an infrared photodissociation spectroscopic and theoretical study, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05719k/

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11811 Guotao Sun, Hua Fang, Computational Insights into Sensing Mechanism for Al3+ in a New Acylhydrazone Fluorescent Probe Based on Excited-State Intramolecular Proton Transfer (ESIPT) and Twisted Intramolecular Charge Transfer (TICT), J. Phys. Chem. A, 127, 1857 (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c08469

11812 Ruchi Gaur, Combined experimental and theoretical studies of bis-chalcone: Estimation of non-covalent interactions, J. Mol. Struct., 1282, 135189 (2023) https://www.sciencedirect.com/science/article/pii/S0022286023002892

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11823 Jyotshna Saikia, Th. Gomti Devi, T. Karlo, et al., DFT calculations, spectroscopic investigations, and molecular docking study of Methylprednisolone with some selective cancer proteins, Mater. Today Proceed. (2023) https://www.sciencedirect.com/science/article/pii/S2214785323010337

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11836 Yifan Tong, Jiawen Wang, Zhaopeng Sun, Weiwei Huang, Extremely-Long-Lifespan and Ultrahigh-Rate Li-Ion Batteries Using Conjugated Porous Triazine Polymers, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.2c21851

11837 Fengrunze Zhang, Siyuan Liu, Xianli Zhang, et al., Research on 1,10-phenanthroline quaternary ammonium salt composite corrosion inhibitors for oilfield acidizing at high temperatures and high HCl concentrations, Geoenergy Sci. Eng. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2949891023002506

11838 Jiangtao Su, Dan Li, Yuchen Hu, et al., A novel C6-sulfonated celastrol analog as a tyrosinase and melanin inhibitor: Design, synthesis, biological evaluation and molecular simulation, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S002228602300385X

11839 Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua, Junaid Yaqoob, et al., First theoretical framework of superalkali metals [M3X(M = Li, Na, k; X = O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials for optoelectronic applications, J. Photochem. Photobiol. A, 440, 114667 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1010603023001326 (Multiwfn was not properly cited!)

11840 Alberto Cedillo–Cruz, Diana Cecilia Villalobos–L ´opez, Mar´ıa Isabel Aguilar, et al., Praziquanamine enantiomers: crystal structure, Hirshfeld surface analysis, and quantum chemical studies, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023004404

11841 A. N. Lukoyanov, Yu. V. Zvereva, G. Yu. Zhigulin, et al., REDUCTION PROPERTIES OF GERMANIUM DICHLORIDE WITH RESPECT TO THE REDOX-ACTIVE MONOIMINOACENAPHTENONE dpp-MIAN, J. Struct. Chem., 64, 288 (2023) https://link.springer.com/article/10.1134/S0022476623020130

11842 Crystal structure, DFT calculation, molecular docking, in vitro biological activity evaluation and in silico drug-likeness prediction of (E)-N-(4-bromophenyl)-4-(2-(2-hydroxybenzylidene) hydrazine-1-carbonyl) benzenesulfonamide, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023004167 (Multiwfn was not properly cited!)

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11844 Rongqian Meng, Jianke Tang, Hong Yang, et al., Overoxidized poly(3,4-ethylenedioxythiophene)-overoxidized polypyrrole composite films with enhanced electrocatalytic ability for rutin and luteolin determination, Front. Chem. Sci. Eng. (2023) https://link.springer.com/article/10.1007/s11705-022-2262-z (Multiwfn was not properly cited!)

11845 Yingpeng Gu, Yue Sun, Weisheng Zheng, Novel Strategy for Copper Precipitation from Cupric Complexes Wastewater: Catalytic Oxidation or Reduction Self-Decomplexation? J. Hazard. Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S030438942300465X

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11847 Chuanlei Liu, Yuxiang Chen, Guanchu Guo, et al., Interpretable Machine Learning Model for Predicting Interaction Energies between Dimethyl Sulfide and Potential Absorbing Solvents, Ind. Eng. Chem. Res. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c04559

11848 Victor M. Rosas-Garcia, Cristofer Adrián Alanís-Cuevas, Energetics of the non-covalent interactions in the acetonechloroform system by MP2/CBS quantum chemical calculations, ResearchSquare (2023) https://www.researchsquare.com/article/rs-2634666/v1

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11854 Abhishek Kumar Yadav, Vikas D. Ghule, Srinivas Dharavath, Thermally Stable and Insensitive Energetic Cocrystals Comprising Nitrobarbituric Acid Coformers, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c00016

11855 Jian zhao, Zun-Wei Zhu, Dong-Xia Zhao, Zhong-Zhi Yang, Atomic Charges in Molecules Defined by Molecular Real Space Partition into Atomic Subspaces, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05428k/

11856 Namitha Brijit Bejoy, Prahlad Roy Chowdhury, G. Naresh Patwari, Modulating the Roaming Dynamics for the NO Release in ortho-Nitrobenzenes, J. Phys. Chem. Lett., 14, 2816 (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.3c00134

11857 Lili Sun, Zixiao Wang, Zhigang Yang, et al., Virtual screening and structure–activity relationship study of novel BTK inhibitors in Traditional Chinese Medicine for the treatment of rheumatoid arthritis, J. Biomol. Struct. Dyn. (2023) https://www.tandfonline.com/doi/full/10.1080/07391102.2023.2188418

11858 Zhiquan Zhang, Jianli Liang, Wei Zhang, et al., Modified-pollen confined hybrid system: A promising union for visible-light-driven photocatalytic antibiotic degradation, Appl. Catal. B, 330, 122621 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0926337323002643 (Multiwfn was not properly cited!)

11859 Jing-Xuan Zhang, Fu Kit Sheong, Yun-Shu Cui, et al., Eliminating Fragment Group Orbital (eFGO) Analysis for Deciphering Chemical Bonding in Complex Systems, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/640d731a7290f69f8ed88a99

11860 Li-Na Wu, Ming-Yang Li, Jiu-Chang Huang, Guang-Yan Sun, The Effect of Miscibility and Morphology of Porphyrin Donors and Non-Fullerene Acceptors on Exciton Dissociation Processes: A Quantum Chemical and Molecular Dynamics Study, ChemPhotoChem (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202300011

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11864 Niklas Geue, Jackson J. Alcázar, Paola R. Campodónico, Influence of β-Cyclodextrin Methylation on Host-Guest Complex Stability: A Theoretical Study of Intra- and Intermolecular Interactions as Well as Host Dimer Formation, Molecules, 28, 2625 (2023) https://doi.org/10.3390/molecules28062625

11865 Zengbo Ke, Xinhui Fan, Youying Di, et al., A Comprehensive Investigation into the Crystallology, Molecule, and Quantum Chemistry Properties of Two New Hydrous Long-Chain Dibasic Ammonium Salts CnH2n+8N2O6 (n = 35 and 37), Int. J. Mol. Sci., 24, 5467 (2023) https://doi.org/10.3390/ijms24065467

11866 Gourhari Jana, Jose L. Mendoza-Cortes, Thermodynamics, Kinetics, and Optical Properties of Rotaxane: A First-Principles Molecular Dynamics Study, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c07774

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11868 R. Sahana, P. Mounica, P. Dineshkumar, A. Elangovan, et al., Conformers of 1,4-dioxane and their hydrogen bonded complexation with methanol, Vib. Spectrosc. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0924203123000267

11869 Kangbao Zhong, Shihan Liu, Xiaoqian He, et al., Oxidative cyclopalladation triggers the hydroalkylation of alkynes, Chin. Chem. Lett. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1001841723002012

11870 Rosa M. Gomila, Antonio Frontera, Antonio Bauzá, A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies, Int. J. Mol. Sci., 24, 5530 (2023) https://doi.org/10.3390/ijms24065530

11871 Xiao Chen, Yuxiang Bu, Indirect Nuclear Spin-Spin Exchange Coupling through Solvated Electron in Small Sizes of Cyclic and Cage-shaped Perfluoroalkanes, ChemPhysChem (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200923

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11873 Waqar Ali Zahid, Waqas Akram, Muhammad Fiaz Ahmad, et al., Fine tuning the optoelectronic properties of Dibenzo[b,d]Furan-Centered linear hole transporting materials for perovskite solar cells, J. Phys. Chem. Solids (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022369723001270

11874 Ebrahim Saedi Khosroshahi, Ladan Edjlali, Farnaz Behmagham, et al., Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM, Nanochem Res, 8, 106 (2023) http://www.nanochemres.org/article_167410_dd81d495b2e4bafcb7a109029bc81d31.pdf

11875 Junzhu Zeng, Xin Xu, Lei Xue, et al., A Novel Pyridine and Julolidine Based Chemosensor for Al3+ Detection, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202204556

11876 Jun Zhang, Zhen Tang, Xiaoyong Zhang, et al., Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States, J. Chem. Theory Comput. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.2c01317

11877 Zhiyuan Qu, Peng Zhou, Fanyi Min, et al., Bubble wall confinement–driven molecular assembly toward sub–12 nm and beyond precision patterning, Sci. Adv. (2023) https://www.science.org/doi/full/10.1126/sciadv.adf3567

11878 Yingzhe Guo, Zeqian Du, Ting Shi, Structural Analysis of Interactions between Epidermal Growth Factor Receptor (EGFR) Mutants and Their Inhibitors, Biophysica, 3, 203 (2023) https://doi.org/10.3390/biophysica3010013

11879 Hong Chen, Zeming Wang, Minhao Li, Weiwei Zuo, Amido-ene(amido) Ni(II)-Catalyzed Highly Enantioselective Transfer Hydrogenations of Ketone: Dual Functions of the Ene(amido) Group, ACS Catal., 13, 4261 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.2c06204

11880 Wei He, Peixuan Sun, Yuanyuan Zhao, et al., Source toxicity characteristics of short- and medium-chain chlorinated paraffin in multi-environmental media: Product source toxicity, molecular source toxicity and food chain migration control through silica methods, Sci. Total Environ. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0048969723014778 (Multiwfn was not properly cited!)

11881 Zhen-Chao Long, Zhiyou Wei, Kai-Wen Liu, et al., Structures and Bonding Properties of Lithium Polysulfide Clusters LiSn−/0(n = 3-5) and Li2S4−/0: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp06061b/

11882 Nor Ain Fathihah Abdullah, Lim Jun Wei, Khairulazhar Jumbri, Electronic and Topological Properties of UIO66-ILs Interaction through a Computational Study, J. Adv. Res. Appl. Mech., 102, 44 (2023) https://semarakilmu.com.my/journals/index.php/appl_mech/article/download/1485/1082

11883 Rui Sun, Caixia Yuan, Hua-Jin Zhai, Yan-Bo Wu, NAl4X4+ (X = S, Se, Te): Clusters with a Planar Tetracoordinate Nitrogen and Significantly Improved Stability, J. Chem. Phys. (2023) https://aip.scitation.org/doi/10.1063/5.0143021

11884 Feride Akman, Azize Demirpolat, Aleksandr S. Kazachenko, et al., Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri, Molecules, 28, 2684 (2023) https://doi.org/10.3390/molecules28062684

11885 Zanib ul Ghazali, Humna Zahid, Alvina Rasool, et al., Role of end-capped acceptor moieties on optoelectronic properties of small molecules featuring B–N covalent bond-based organic solar cells, J. Comput. Elect. (2023) https://link.springer.com/article/10.1007/s10825-023-02026-8 (Multiwfn was not properly cited!)

11886 Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, et al., Exploration of Photovoltaic Behavior of Benzodithiophene Based Non-Fullerene Chromophores: First Theoretical Framework for Highly Efficient Photovoltaic Parameters, J. Mater. Res. Technol. (2023) https://www.sciencedirect.com/science/article/pii/S2238785423005409

11887 Nizar Lefi, Aleksandr S. Kazachenko, Murugesan Raja, et al., Molecular Structure, Spectral Analysis, Molecular Docking and Physicochemical Studies of 3-Bromo-2-hydroxypyridine Monomer and Dimer as Bromodomain Inhibitors, Molecules, 28, 2669 (2023) https://doi.org/10.3390/molecules28062669

11888 Guotao Sun, Hua Fang, Fluorescent properties based on ESIPT and TICT of novel acylhydrazone-based probe and its sensing mechanism for Al3+: A TD-DFT Investigation, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223004427

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11891 Jie Yang, Le Chen, Wenyi Tan, et al., MIL-125(Ti)-derived double vacancy-induced enhanced visible-light-driven TiO2 p-n homojunction for photocatalytic elimination of OFL and Cr(VI), J. Environ. Chem. Eng., 11, 109721 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2213343723004608

11892 Zhanbo Cao, Xinwei Huo, Qingfang Ma, et al., TFT-CN/P3HT Blending Active Layer Based Two-Component Organic Field-Effect Transistor for Improved H2S Gas Detection, Sens. Actuat. B (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925400523004008 (Multiwfn was not properly cited!)

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11894 Lin Tang, Minjie Cao, Can Liao, et al., Prolonging oxidation stability of peony (Paeonia suffruticosa Andr.) seed oil by endogenous lipid concomitants: Phospholipids enhance antioxidant capacity by improving the function of tocopherol, Ind. Crops Prod., 197, 116552 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0926669023003163

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11897 Ke Liu, Jing Zhang, Qiyuan Shi, et al., Precise Manipulation of Excited-State Intramolecular Proton Transfer via Incorporating Charge Transfer toward High-Performance Film-Based Fluorescence Sensing, J. Am. Chem. Soc. (2023) https://pubs.acs.org/doi/abs/10.1021/jacs.2c13843 (Multiwfn was not properly cited!)

11898 Di Wang, Xiaoli Wei, Shi Shou, Jianhong Gong, Dealkylation in Fluid Catalytic Cracking Condition for Efficient Conversion of Heavy Aromatics to Benzene–Toluene–Xylene, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.2c06507 (Multiwfn was not properly cited!)

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11912 Tao Wang, Abhishek Kumar Gupta, David B. Cordes, et al., Reducing Efficiency Roll-Off in Multi-Resonant Thermally Activated Delayed Fluorescent OLEDs through Modulation of the Energy of the T2 State, Adv. Opt. Mater. (2023) https://onlinelibrary.wiley.com/doi/10.1002/adom.202300114

11913 Ruosong Xie, Ziying Li, Guangfei Qu, et al., The selective and sustainable separation of Cd(II) using C6MImT/[C6MIm]PF6 extractant, Ecotox. Environ. Safe., 255, 114792 (2023) https://www.sciencedirect.com/science/article/pii/S0147651323002968

11914 Lehlohonolo Moherane, Hitler Louis, Ernest. E. Ekereke, et al., Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2189737

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11917 Zhimei Tian, Chongfu Song, Chang Wang, Hai Wu, Hollow polyhedral structures and properties of Ag2n-1Sn− (n = 2–11) clusters: A theoretical study, J. Mol. Model., 29, 105 (2023) https://link.springer.com/article/10.1007/s00894-023-05524-5

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11920 Li Zhang, Jianxiong Tang, Jiejun Li, et al., A novel dopamine electrochemical sensor based on 3D flake nickel oxide/ cobalt oxide @ porous carbon nanosheets/carbon nanotubes/electrochemical reduced of graphene oxide composites modified glassy carbon electrode, Coll. Surf. A (2023) https://www.sciencedirect.com/science/article/abs/pii/S0927775723003680

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11923 Quanyun Ye, Qingmei Song, Jingyan Zhou, et al., Behavior and fate of short chain chlorinated paraffins (SCCPs) in different oxidation reactions, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/pii/S1385894723012883

11924 Stefano Borocci, Felice Grandinetti, Nico Sanna, Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: theoretical insights into structure, stability, and bonding character, Chem. Phys. Lett. (2023) https://www.sciencedirect.com/science/article/pii/S0009261423001483

11925 Hassan H. Hammud, Muhammad Yar, Imene Bayach, Khurshid Ayub, Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study, Nanomaterials, 13, 1121 (2023) https://doi.org/10.3390/nano13061121 (Multiwfn was not properly cited!)

11926 Jin Chen, Jing Tao, Hai-Feng Yu, et al., Highly selective chemosensor for the sensitive detection of Hg2+ in aqueous media and its cell imaging application, Spectrochim. Acta A, 296, 122648 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1386142523003335

11927 One-pot production of 5-methylfurfural (5-MF) and enhanced dewaterability of waste activated sludge by hydrothermal treatment with natural deep eutectic solvents (NADES): Experimental and Theoretical studies, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723013062

11928 G. Muni Hemalatha, Kandasamy Thirunavukkarasu, C. Ramesh Kumar, et al., Selective Detection of Copper Ions and Biological Activities of Isoniazid Schiff Bases, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202204898

11929 Amuthan Dekshinamoorthy, Karthik Krishnan, Shekhar Hansda, et al., Tuning the surface electronic structure of WS2 with Zn- and Cu-Phthalocyanine for Improved Hydrogen Evolution Reaction: Experimental and DFT investigation, FlatChem (2023) https://www.sciencedirect.com/science/article/abs/pii/S2452262723000314

11930 Shanshan Jiang, Fangfang Qi, Donghai Zhang, et al., Carbonyl (C=O)/N-Based Thermally Activated Delayed Fluorescent Materials with High Efficiency and Fast Reverse Intersystem Crossing Rate: A Theoretical Design and Study, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj00423f/

11931 Sehrish Sarfaraz, Muhammad Yar, Riaz Hussain, Khurshid Ayub, Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study, Int. J. Hyd. Energy (2023) https://www.sciencedirect.com/science/article/abs/pii/S0360319923010327

11932 Y.-L. Wang, A. G´omez-Avil´es, S. Zhang, et al., Metronidazole photodegradation under solar light with UiO-66-NH2 photocatalyst: Mechanisms, pathway, and toxicity assessment, J. Environ. Chem. Eng., 11, 109744 (2023) https://www.sciencedirect.com/science/article/pii/S2213343723004839

11933 Sebastian Seidenath, Phillip Seeber, Stephan Kupfer, et al., Theoretical insights into the spectroscopic properties of ferrocenyl hetaryl ketones, Spectrochim. Acta A (2023) https://www.sciencedirect.com/science/article/abs/pii/S1386142523003207

11934 Li Sheng, Kai Yang, Jia Chen, et al., Protophilic MOF Enables Ni-Rich Lithium Battery Stable Cycling in a High Water/Acid Content, Adv. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202212292

11935 Xiaoyu Li, Xuejuan Cao, Ying Yuan, et al., Construction and validation of the average molecular structure model of the bio-oil from solvent-thermal liquefaction of sawdust using molecular characterization and molecular simulation, J. Mol. Liq., 379, 121689 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223004920

11936 Miao Sun, Guochen Ji, Junping Zheng, A hydrogel electrolyte with ultrahigh ionic conductivity and transference number benefit from Zn2+ “highways” for dendrite-free Zn-MnO2 battery, Chem. Eng. J., 463, 142535 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723012664

11937 Chenggen Zhang, Shuyuan Yu, Fei Wang, et al., Insights into the Three-Component Coupling Reactions of Aldehydes, Alkynes, and Amines Catalyzed by N-heterocyclic Carbene Silver: A DFT Study, Catalysts, 13, 646 (2023) https://doi.org/10.3390/catal13040646

11938 V.S. Jeba Reeda, V. Bena Jothy, Mohd Asif, et al., Synthesis, solvent polarity(polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one, J. Mol. Liq., 380, 121709 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223005123

11939 Huiwen Zheng, Hongzhang Jin, Yan Xu, et al., Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells, Mol. Simulat. (2023) https://www.tandfonline.com/doi/abs/10.1080/08927022.2023.2189973

11940 Jin-Kun Zeng, Huai-Qian Wang, Hui-Fang Li, et al., A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters, Mol. Phys. (2023) https://www.tandfonline.com/doi/abs/10.1080/00268976.2023.2189492

11941 Hui Wang, Bin Li, Xiaoting Wang, et al., First-Principles Study of Square Chalcogen Bond Interactions and its Adsorption Behavior on Silver Surface, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05825a/

11942 Xiang Ding, Jun-Ling Jin, Ji-Feng Yang, et al., Theoretical studies on spiro[acridine-fluorene]-based emitters with efficient thermally activated delayed fluorescence, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023005288

11943 Zhi-Hui Xie, Chuan-Shu He, Dan-Ni Pei, et al., Efficient degradation of micropollutants in CoCaAl-LDO/peracetic acid (PAA) system: organic radical dominant degradation process, J. Hazard. Mater. (2023) https://www.sciencedirect.com/science/article/pii/S030438942300568X (Multiwfn was not properly cited!)

11944 Panneerselvam Murugesan, Akash Hiregange, Archita Patnaik, Reciprocity of C=O…π Interactions with the Dominant Anion−π on Fullerene (C60) -Amine- Based Organocatalysts: A Mechanistic Elucidation for Addition vs. Decarboxylation Reaction, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp06017e/

11945 Shuaijie Jiang, Qing Lang, Tongjie Lu, et al., Electronic structure and detonation property prediction of pentazolate derivatives: aminopentazole, diaminopentazole cations, azopentazole, and 1,2-diazopentazole, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023005173

11946 Yang Guo, Changqing Su, Hongyu Chen, et al., Separation of azeotrope acetone-methanol mixture at high-concentration conditions: Experimental and theoretical perspective of the molecular packing effects in mesopores, Appl. Surf. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0169433223007900

11947 Jiping Zhao, Youlong Xu, Wenqiang Hou, et al., An Ultra-Thin, Ultra-High Capacitance Density Tantalum Capacitor for 3D Packaging, Adv. Mater. Technol. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/admt.202201967

11948 M. Souilah, M. Hachi, A. Fitri, et al., Efficient tuning of various coumarin based donor dyes with diketopyrrolopyrrole by forming D-A′-π-A structure for high-efficiency solar cells: A DFT/ TD-DFT study, Chem. Data Collect. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2405830023000290

11949 V. Vetrivelan, S. Sakthivel, S. Muthu, Abdulaziz A. Al-Saadi, Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations, RSC Adv., 13, 9539 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra00514c

11950 Piotr Matczak, Sławomir Domagała, Wolfgang Weigand, Grzegorz Mlostoń, A comparative analysis of UV-vis transitions in hetaryl and ferrocenyl thioketones, Chem. Phys. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0301010423000836

11951 M. Sumithra, N. Sundaraganesan, R. Rajesh, V. Ilangovan, et al., Electron density, charge transfer, solvent effect and molecular spectroscopic studies on 2,2-Dimethyl-N-pyridin-4-yl-propionamide– a potential antioxidant, Comput. Theor. Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23000853 (Multiwfn was not properly cited!)

11952 Zhilin Xi, Tong Xia, Liliang Shen, Lianquan Suo, Synthesis of cardanol grafted hydrophilic polymers and its mechanism of coal dust inhibition, Fuel, 345, 128112 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0016236123007251

11953 Jia Yu Zheng, Junda He, Chang Bao Han, et al., Adsorption-enhanced catalytic oxidation for long-lasting dynamic degradation of organic dyes by porous manganese-based biopolymeric catalyst, Int. J. Biol. Macromol., 237, 124152 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0141813023010462

11954 Xiaorui Wang, Haipei Zou, Huanling Liu, et al., Regulating through space charge transfer in thermally activated delayed fluorescence molecules via donor architectures: Theoretical perspective and molecular design, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05848k/

11955 Yu Jia, Haoran Zhao, Yihang Chen, et al., Experimental study combined with density functional theory and molecular dynamics simulation on the mechanism of glucose alcoholysis reaction, Asia-Pacific J. Chem. Eng. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/apj.2901

11956 Yu Zhao, Menglu Cui, Yongkang Lyu, et al., External Electric Field Effects on AFM-like Magnetism in Nitroxide-Functionalized C+:C Base Pair, J. Chem. Inf. Model. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.2c01489

11957 Lulin Xu, Yuhang Mo, Ning Su, et al., D-O-A based organic phosphors for both aggregation-induced electrophosphorescence and host-free sensitization, Nat. Commun., 14, 1678 (2023) https://www.nature.com/articles/s41467-023-37414-y

11958 Hualei zhang, Zheng Lin, Pinit Kidkhunthod, Jia Guo, Stable Immobilization of Nickel Ions on Covalent Organic Frameworks for Panchromatic Photocatalytic Hydrogen Evolution, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202217527

11959 Zongwei Hao, Huajian Xu, Yiyang Yu, et al., Preparation of the starch-lipid complexes by ultrasound treatment: Exploring the interactions using molecular docking, Int. J. Biol. Macromol., 237, 124187 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0141813023010814

11960 Nur Adlin Sofiya Mohammad Fuad, Lee Sin Ang, Nur Najwa Alyani Mohd Nabil, Norlin Shuhaime, Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface, Trends in Sci., 20, 6558 (2023) https://tis.wu.ac.th/index.php/tis/article/download/6558/569

11961 Ibrahim Waziri1, Grema A. Mala, Ibrahim M. Wakil, et al., Template Synthesis of Ni(II) and Zn(II) Complexes Derived from N2O2Donor Symmetrical Tetradentate Ligands System: Comparative Antioxidant, Xanthine inhibitory, and Computational Studies, Arid Zone J. Basic Appl. Res., 2, 30 (2023) https://azjournalbar.com/wp-content/uploads/2023/03/30_58_Template-Synthesis-of-NiII-and-ZnII-Complexes-Derived-from-N2O2-Donor-Symmetrical-Tetra-Dentate-Ligands-System-Comparative-Antioxidant-Xanthine-inhibitory-and-Computational-Studies.pdf (Multiwfn was not properlyc cited!)

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11966 Jingna Liu, Bingqing Chen, Qianyi Hu, et al., Pectin grafted with resorcinol and 4-hexylresorcinol: Preparation, characterization and application in meat preservation, Int. J. Biol. Macrmol., 237, 124212 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0141813023011066

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11969 Yun Xiong, Shicheng Dong, Shenglai Yao, et al., A class of non-aromatic 1,3-disilapyrroles acting as stable organosilicon-based triplet diradicals, Nat. Synth. (2023) https://www.nature.com/articles/s44160-023-00279-6

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11972 Nimra Maqsood, Areeba Asif, Muhammad Ans, et al., Molecular Engineering of Bicarbazole-based Donor Molecules with Remarkable Photovoltaic Parameters for Organic solar cells, Optik (2023) https://www.sciencedirect.com/science/article/abs/pii/S0030402623003145

11973 Pratik Dey, Samiul Islam, Saikat Kumar Seth, Quantitative analysis of the interplay of hydrogen bonds in M(II)-hexaaqua complexes with HMTA [M(II) = Co(II), Mg(II); HMTA = hexamethylenetetramine], J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023005458

11974 Cemal Parlak, Özgür Alver, Özge Bağlayan, Onur Demirel, Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective, Cumhuriyet Sci. J., 44, 188 (2023) http://csj.cumhuriyet.edu.tr/en/download/article-file/2411023

11975 Şukriye Çakmak, MuhammetSerdar Çavuş, Novel Bis-1,3,4-Thiadiazoles Derivatives: Synthesis, Spectroscopic Characterization, DFT Calculations and Evaluation of their Antimicrobial and Antioxidant Activities, Cumhuriyet Sci. J., 44, 81 (2023) http://csj.cumhuriyet.edu.tr/en/download/article-file/2843213

11976 Dara muhammed Aziz, Sanagr Ali Hassan, Dyari Mustafa Mamand, Karzan Qurbani, New Azo-Azomethine Derivatives: Synthesis, Characterization, Computational, Solvatochromic UV‒Vis Absorption and Antibacterial Studies, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023005483 (Multiwfn was not properly cited!)

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11978 Tongyu Li, Qingsong Cao, Linglong Yao, et al., Detection and Density Functional Theory Study of Nitroaromatic by the C^N Type Iridium Fluorescent Probe, JOURNAL OF LIAONING PETROCHEMICAL UNIVERSITY, 43, 13 (2023) http://journal.lnpu.edu.cn/CN/10.12422/j.issn.1672-6952.2023.01.003 (Multiwfn was not properly cited!)

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12008 K. Ravi Singh, T. N. Lohith, T. Ananth Nag, et al., Structure property relationship in two thiazole derivatives: Insights of crystal structure, Hirshfeld surface, DFT, QTAIM, NBO and molecular docking studies, Mol. Cryst. Liq. Cryst. (2023) https://www.tandfonline.com/doi/abs/10.1080/15421406.2023.2194596

12009 Zhenping Tang, Feiyu Zhu, Tianyun Jiang, et al., Oxygen-containing functional groups enhance uranium adsorption by aged polystyrene microplastics: experimental and theoretical perspectives, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723014614

12010 Lamia KARA ZAITRI, Sidi Mohamed MEKELLECHE, Quanto-chemical insight into the singlet-triplet energy gap of diazine-based TADF blue emitters for OLED devices, ResearchSquare (2023) https://assets.researchsquare.com/files/rs-2739288/v1/824fa675-4b6e-43fb-b81f-a0f9979e90c9.pdf?c=1680100422

12011 Shuaibo Qin, Peng Jin, Electrocatalytic hydrogen evolution on the MoS2/C60 heterostructure: Reaction mechanism and activity improvement, Appl. Surf. Sci., 624, 157163 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0169433223008413

12012 Zhanling Ma, Shaojie Qin, Yuan Yao, et al., Directed synthesis of nylon 5X key monomer cadaverine with alkaline metal modified Ru@FAU catalysts, Appl. Catal. A, 658, 119172 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0926860X23001527

12013 Li Guan, Yongbao Mao, Yanyan Zhou, et al., Polymethine chain modified trimethine cyanine based fluorescent probe to selectively light up G-quadruplexes DNA in mitochondria, Dyes Pigments, 215, 111286 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720823002127

12014 Ana G.N. Camara, Francisco W.Q. Almeida-Neto, YanaL.C. Silva, et al., IR and UV-VIS spectroscopic characterization of norbadione A and study of the electronic properties of other pigments derived from pulvinic acid, J. Mol. Struct., 1285, 135491 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023005884

12015 Lijun He, Zhiyang Xie, Xing Long, et al., Potential differentiation of successive SARS-CoV-2 mutations by RNA: DNA hybrid analyses, Biophys. Chem., 297, 107013 (2023) https://www.sciencedirect.com/science/article/pii/S0301462223000649

12016 Rui-Qi Jia, Yi-Hang Xu, Jiao-Jiao Zhang, et al., A novel phase change absorbent with ionic liquid as promoter for low energy-consuming CO2 capture, Sep. Purif. Technol., 315, 123740 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1383586623006482

12017 R.A. Mendes, V.A.S. da Mata, R.L.A. Haiduke, An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors, J. Photochem. Photobiol. A, 441, 114738 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1010603023002034

12018 Zhiyong Zheng, Yuehua Deng, Weining Xie, et al., Co-Former Screening Method for Multicomponent Crystals Based on Partial Least Squares Regression: A Case Study of Ciprofloxacin, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c01414 (Multiwfn was not properly cited!)

12019 Taejin Choi, Juhyung Lim, Daiki Minami, et al., Effect of Organic Molecular Volume on Organic Photodiodes, Adv. Opt. Mater. (2023) https://onlinelibrary.wiley.com/doi/pdf/10.1002/adom.202300087

12020 Qi Xu, Liang Liu, Hengtong Xia, et al., Nanoarchitectonics of Co9S8/Zn0.5Cd0.5S nanocomposite for efficient photocatalytic hydrogen evolution, Coll. Surf. A, 667, 131404 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0927775723004880

12021 Burcu Dedeoglu, Ayse Gul Gurek, Yunus Zorlu, Mehmet Menaf Ayhan, Engineering Supramolecular Helical Assemblies via Interplay between Carbon(sp) Tetrel and Halogen Bonding Interactions, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp00134b/

12022 Corentin Lefebvre, Hassan Khartabil, Eric Hénon, New insight into atomic-level interpretation of interactions in molecules and reacting systems, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp02839e/

12023 Yanwei Chi, Mengyao Xu, Yue Liang, et al., Theoretical study on the mechanism of aggregation-induced emission in red thermally activated delayed fluorescence molecules: trans/cis-arrangement effect, Org. Elect., 119, 106811 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1566119923000678

12024 Rou Wang, Shuo Liu, Hongyun Chen, et al., Synthesis and luminescence properties of the four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes with different bisphosphine ligands, J. Mol. Struct., 1285, 135504 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023006014

12025 Jiani Xu, Tingting Xiao, Jun Chen, et al., Theoretical study into effects of different substituents on the structure and properties of Keto-RDX compounds, Comput. Theor. Chem., 1224, 114111 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23000932

12026 Songqing Shi, Shucheng Huang, Wu Shao, et al., The application of a novel D−A− π − A phenothiazine-based organic dye with N719 in efficient parallel tandem dye-sensitized solar cells, Synth. Metals, 295, 117344 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0379677923000668

12027 Yanxun Li, Congcong Li, Xiaoqiang Gao, Hekun Lv, 3,4,5-Trimethoxycinnamic acid in aqueous co-solvent solutions of isopropanol/acetone/methanol/ethanol: Solubility, preferential solvation and intermolecular interactions, J. Chem. Thermodyn., 183, 107055 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0021961423000526

12028 Jian-Peng Hu, Qi Lin, Hong Yao, et al., Rationally Designed a silent AIE oxidation platform based on pillar[5]arene for and vitamin C (Vc) sensor, J. Photochem. Photobiol. A (2023) https://www.sciencedirect.com/science/article/abs/pii/S1010603023002101 (Multiwfn was not properly cited!)

12029 Johanna Rogvall, Roshan Singh, Morgane Vacher, Marcus Lundberg, Sensitivity of Kb mainline X-ray emission to structural dynamics in iron photosensitizer, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlepdf/2023/cp/d2cp05671b

12030 Alexander S. Novikov, Dmitrii S. Bolotin, Cooperative Catalysis Involving Hydrogen and Halogen Bond Donors: A Computational Study on the Thiourea–Iodonium System, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/6429b691a029a26b4ccb69a6

12031 Qian Yan, Runhua Yao, Guozheng Li, et al., Enhanced π-conjugation in hybridized local and charge transfer state by intramolecular hydrogen bonding to construct efficient red emitters for OLEDs and cellular imaging, Dyes Pigments, 215, 111290 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720823002164

12032 Eugene Katlenok, Maxim L. Kuznetsov, Nikolay A. Semenov, et al., A New Look at the Chalcogen Bond: π-Hole-based Chalcogen (Se, Te) Bonding Which Does Not Include a σ-Hole Interaction, Inorg. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qi/d3qi00087g/

12033 Wen-Jing Tang, Hu Yang, Su-Kao Peng, et al., Multistimuli-responsive behaviors of a phosphorescent Cu3pyrazolate3 complex for luminescent logic gates and encrypted information transformation, Inorg. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qi/d3qi00313b/

12034 M. Souilah, M. Hachi, A. Fitri, et al., Efficient tuning of various coumarin based donor dyes with diketopyrrolopyrrole by forming D-A′-π-A structure for high-efficiency solar cells: A DFT/ TD-DFT study, Chem. Data Collect., 45, 101017 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2405830023000290

12035 Qing Sun, Jingsi Chen, Ziqian Zhao, Tailored pH-triggered surfactant for stepwise separation of a three-component mineral system, Sep. Purif. Technol., 316, 123753 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1383586623006615

12036 Goodness J. Ogunwale, Hitler Louis, Tomsmith O. Unimuke, et al., Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca12O12 Nanocages: An Intuition from DFT, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.2c03635

12037 Daiki Shimizu, Hikaru Sotome, Hiroshi Miyasaka, Kenji Matsuda, Optically distinguishable electronic spin isomers of a stable organic diradical, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/6426eefa16782ec9e62299d1

12038 Wei Li, Chuanding Dong, Xiaodong Wang, et al., POSS@TiCl4 nanoparticles: A minimalism styled Ziegler-Natta catalytic system, J. Catal., 421, 384 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0021951723001240

12039 Chenhui Liu, Meiqing Chen, Quanyun Ye, et al., Insights into multi-pathway peroxymonosulfate activation by copper-doped Ca/Mn perovskite oxides for diethyl phthalate degradation, J. Environ. Chem. Eng., 11, 109845 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2213343723005845

12040 Hongda Cai, Hui Lu, Baipei Liu, et al., Regulating the photophysical properties of ESIPT-based fluorescent probes by functional group substitution: a DFT/TDDFT study, J. Mol. Model., 29, 126 (2023) https://link.springer.com/article/10.1007/s00894-023-05541-4

12041 R. Ghiasi, M. Rahimi, Solvent Effect on the Nonlinear Optical Property in Cr(CO)3L Complexes (L = η6-Benzene and η6-Graphene): A Theoretical Study, Russ. J. Phys. Chem. B, 17, 27 (2023) https://link.springer.com/article/10.1134/S1990793123010207

12042 Leandro D. Mena, María T. Baumgartner, Lactim or lactam? A theoretical study on the possibility of excited-state intramolecular proton transfer in hydroxyphenyl-imidazo-isoindoles, J. Lumin. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022231323001837

12043 Ganesan Paramasivam, Sangaraju Sambasivam, Mahesh Kumar Ravva, Designing Donor-Acceptor-Donor (D-A-D) Type Molecules for Efficient Hole-Transporting in Perovskite Solar Cells – A DFT Study, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202204462

12044 Xiaofei Jia, Zhe Shu, Xiu-Xiu Zhao, et al., Co-Catalysis of Rhodium/Phosphoramidite Catalyst and ZSM-35(10) for Tandem Hydroformylation–Acetalization of Olefins, Chem. Commun. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cc/d3cc00488k/

12045 Guangchao Liang, Min Zhang, Insights into the Fluxional Processes of Monomethylcyclohexenyl Manganese Tricarbonyl, Molecules, 28, 3232 (2023) https://doi.org/10.3390/molecules28073232

12046 Guo Chen, Caoping Niu, Wenming Xia, et al., Route to stabilize cubic gauche polynitrogen to ambient conditions via surface-saturation by hydrogen, Arxiv (2023) https://arxiv.org/ftp/arxiv/papers/2304/2304.01755.pdf

12047 Hongxiang Wang, Qiao Zhou, Peng Song, Mechanism Research on Excited-State Photoinduced Electron Transfer in a Pyrazine Derivative under an External Electric Field, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c00133

12048 Michael Zambrano-Angulo, Ricardo Pino-Rios, Eduardo Pino-López, Gloria Cárdenas-Jirón, Theoretical Study of Lithium Oxide Clusters Adsorbed on Anatase TiO2 Surface, Surf. Interf. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2468023023002262

12049 Chao Zhang, Xiaowei Wu, Jian-Guo Zhang, Unrevealing the phase transition of high-performing high-nitrogen energetic material 1,5-diaminotetrazole-4: N-oxide via first-principles studies, Mater. Today. Commun., 35, 105940 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2352492823006311

12050 Chen Xu, Zuxin Xu, Wenhai Chu, Identification of high oxygen-consuming substances in stormwater drainage systems illicitly connected with sewage system, J. Environ. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1001074223001456

12051 Chaobin Ren, Abolghasem Jouyban, Hongkun Zhao, Bisacodyl in aqueous co-solvent solutions of isopropanol/methanol/ethanol: Solubility modeling, preferential solvation and density functional theory study, J. Chem. Thermodyn. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0021961423000514

12052 Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, et al., EXPERIMENTAL AND THEORETICAL INVESTIGATION ON PIPERAZINE-1,4-DIIUM BIS (2,5-DICHLOROPHENOXYACETATE) SINGLE CRYSTAL: A POTENTIAL CANDIDATE FOR NONLINEAR OPTICAL APPLICATIONS, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023006178

12053 Xueting Mu, Fei You, Jinkang Ma, et al., Design, synthesis and characterization of a novel oxygen-containing heterocycle crystal with NLO properties, Optik (2023) https://www.sciencedirect.com/science/article/abs/pii/S0030402623003479

12054 Xue-Meng Wu, Jin-Yun Wang, Ya-Zi Huang, Zhong-Ning Chen, Scissor-like Au4Cu2 Cluster with Phosphorescent Mechanochromism and Thermochromism, Molecules, 28, 3247 (2023) https://doi.org/10.3390/molecules28073247

12055 Wanxiang Zhang, Yan Wang, Shuhang Ren, et al., Novel Strategy of Machine Learning for Predicting Henry’s Law Constants of CO2 in Ionic Liquids, ACS Sustainable Chem. Eng. (2023) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.3c00874

12056 Wen Qian, Jing Huang, Shitai Guo, et al., Searching for the Analogues of 1,1-Dinitro-2,2-Diamino Ethylene (FOX-7) By High-Throughput Computation and Machine Learning, FirePhysChem (2023) https://www.sciencedirect.com/science/article/pii/S2667134423000202

12057 Takuya Shimajiri, Discovery of Flexible Bonds Based on an Extremely Elongated C–C Single Bond, The Nature of Ultralong C–C Bonds (2023) https://link.springer.com/chapter/10.1007/978-981-99-0670-3_3

12058 Jingxue Wang, Xiaonan Zhou, Juncheng Hao, et al., Sustainable self-powered degradation of antibiotics using Fe3O4@MoS2/PVDF modified pipe with superior piezoelectric activity: Mechanism insight, toxicity assessment and energy consumption, Appl. Catal. B, 331, 122655 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0926337323002989

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12061 Kangliang Pan, Zhiwei Liu, Zhaodong Li, et al., Identifying fungicide difenoconazole as illegal growth regulator in vegetable: Computer-aided hapten similarity to enhance sensitivity of immunoassay, Anal. Chim. Acta (2023) https://www.sciencedirect.com/science/article/abs/pii/S0003267023004038

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12064 Yue-Hong Yin, Jing Chen, Two Quasi-Degenerate Isomers of Mo13, J. Clust. Sci. (2023) https://link.springer.com/article/10.1007/s10876-023-02432-9

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12067 Mohamed Azzouzi, Zainab El Ouafi, Omar Azougagh, et al., Design, Synthesis, and Computational Studies of Novel Imidazo[1,2-a]pyrimidine Derivatives as Potential Dual Inhibitors of hACE2 and Spike Protein for Blocking SARS-CoV-2 Cell Entry, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023006221 (Multiwfn was not properly cited!)

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12070 Li-Xia Bai, Jin-Chang Guo, CAl4X4 (X = Te, Po): Double Aromatic Molecular Stars Containing Planar Tetracoordinate Carbon Atoms, Molecules, 28, 3280 (2023) https://doi.org/10.3390/molecules28073280

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12076 Zonghua Wang, Mingzhe Chen, Bohao Lu, et al., Effect of Hydrogen Bonds on CO2 Capture by Functionalized Deep Eutectic Solvents Derived from 4-Fluorophenol, ACS Sustainable Chem. Eng. (2023) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c07590

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12082 Misbah Asifa, Hasnain Sajidb, Khurshid Ayuba, et al., Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight, J. Mol. Graph. Model. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1093326323000670 (Multiwfn was not properly cited!)

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12084 Ming Yang, Liming Xie, Yuan-Qiu-Qiang Yi, et al., Solution-Processable Small-Molecule Hole Transport Material for High-Performance QLED via Manipulating Dipole Moments, Adv. Mater. Technol. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/admt.202202105

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12086 Matthieu Cavailles, Oleg A. Filippov, Vincent César, et al., Half-Sandwich Manganese Complex Bearing Fused Oxazoline-NHC Ligand: Conformational Analysis and Evaluation in Asymmetric Ketone Hydrosilylation, Eur. J. Inorg. Chem. (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202300143

12087 Jyotshna Saikia, Th. Gomti Devi, T. Karlo, A combined spectroscopic and quantum chemical approach to study the molecular interaction between anti-inflammatory drug Hydrocortisone and amino acid L-Phenylalanine, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023006439

12088 Lihong Yao, Wenjun Ye, Sisi Wang, et al., Synthesis, crystal structure and DFT study of tert-butyl 6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- 1H-indole-1-carboxylate, Mol. Cryst. Liq. Cryst. (2023) https://www.tandfonline.com/doi/abs/10.1080/15421406.2023.2199186

12089 Zhongmin Wang, Jing Qu, Yanxiang He, et al., Exceptional Alkaline Hydrogen Evolution by Molybdenum-Oxide-Nitride-based Electrocatalysts with Fast Water-Dissociation and Hydrogen-Adsorption Kinetics, Mater. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlehtml/2023/qm/d2qm01349e

12090 Jamelah S. Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, et al., Insights on adsorption properties of a DNA base, guanine on nano metal cages (Ag24/Au24/Cu24): DFT, SERS, NCI and solvent effects, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023006385

12091 Lu Liu, Yiran Chen, Shunlin Li, et al., Enhanced Electrocatalytic Cathodic Degradation of 2,4-Dichlorophenoxyacetic Acid Based on a Synergistic Effect Obtained from Co Single Atoms and Cu Nanoclusters, Appl. Catal. B (2023) https://www.sciencedirect.com/science/article/abs/pii/S0926337323003910

12092 Qian Liu, Kangping Cui, Minshu Cui, et al., Co-modification of carbon and cyano defect in g-C3N4 for enhanced photocatalytic peroxymonosulfate activation: Combined experimental and theoretical analysis, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1383586623007529

12093 Kanglong Guo, Chunlei Zhu, Huaping Wang, et al., Conductive Li+ Moieties-Rich Cathode Electrolyte Interphase with Electrolyte Additive for 4.6 V Well-Cycled Li||LiCoO2 Batteries, Adv. Energy Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202204272

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12278 Baoli Zhang, Haifeng Wu, Shan Li, et al., Enzyme-Mimetic Photo-decarboxylation Based on Geometry-Dependent Supramolecular Association, ACS Catal., 13, 6763 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c01669

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12300 Dorna Bijani, Reza Ghiasi, Sahar Baniyaghoob, DFT investigation of stability, electronic and optical properties of coordination of C20 corannulene to Fe(CO)4, Inorg. Chem. Commun. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1387700323004057

12301 Haobam Kisan Singh, Rabu Ranjan Changmai, Niharika Keot, et al., A Computational Insight on the Noncovalent Interactions of Aminothiazole-based Palladium(II) Complexes with DNA as a Potent Anticancer Agent, Polyhedron (2023) https://www.sciencedirect.com/science/article/abs/pii/S0277538723001705

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12303 Yuanyuan Jia1, Daoling Peng, Density Functional Theory Study of the Secondorder Nonlinear Optical Properties of Novel Fluorenone Derivatives, Japan Journal of Research (2023) https://journals.sciencexcel.com/index.php/jjr/article/download/426/449

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12539 Mouna Harzallah, Mouna Medimagh, Noureddine Issaoui, et al., An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking, Struct. Chem. (2023) https://link.springer.com/article/10.1007/s11224-023-02181-5

12540 M. A. Vershinin, A. S. Novikov, S. A. Adonin, Halide Complexes [(2-Br-5-MePy)2ZnX2] (X = Cl, Br): Structure and Noncovalent Interactions in the Crystal Structure, Russ. J. Coord. Chem., 49, 294 (2023) https://link.springer.com/article/10.1134/S1070328423700574

12541 W. M. Uvin G. De Alwis, Kevin L. Shuford, Anisotropic Behavior of Optical Properties in Edge-Modified Phosphorene Quantum Dots, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c01463

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12553 Xiaohua Liu, Ruihan Wang, Xin Wang, Dingguo Xu, High-Throughput Computational Screening and Machine Learning Model for Accelerated Metal–Organic Frameworks Discovery in Toluene Vapor Adsorption, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c01749

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12555 Khadijah Saghiri, Ismail Daoud, Nadjib Melkemi, Fouzia Mesli, Molecular Docking/Dynamics Simulations, MEP analysis, and Pharmacokinetics prediction of some Withangulatin A derivatives as Allosteric Glutaminase C Inhibitors in Breast Cancer, Chem. Data Collect. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2405830023000551

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12641 Chaoyang Chen, Jing Yu, Xu Ye, Andy H. Shen, Deciphering the Color Origin of Pink Conch Pearl Using Nondestructive Spectroscopies and DFT Calculations, Minerals, 13, 811 (2023) https://doi.org/10.3390/min13060811

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12644 Rodrigo Báez-Grez, Ricardo Pino-Rios, On the Importance of Noncovalent Interactions in the Stabilization of Nonconventional Compounds Using Bulky Groups, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c02663

12645 Chuanqi Geng, Xiaojia Wu, Hui Yu, et al., Experimental and mechanistic study of bio-based solvent Cyrene for de-aromatization of model diesel, Fuel, 351, 128986 (2023) https://www.sciencedirect.com/science/article/pii/S0016236123015995

12646 Mohsen Doust Mohammadia, Nikolaos Patsalidisb, Somnath Bhowmick, et al., Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations, RSC Adv., 13, 18014 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra01717f

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12648 Musa Runde, Mohammed H. Shagal, Anna Imojara, et al., Quantum chemical studies, spectroscopic NMR and FT-IR analysis, and molecular docking investigation of 3,3′-di-O-methyl ellagic acid (DMA) as a potent Mycobacterium tuberculosis agent, Results Chem. (2023) https://www.sciencedirect.com/science/article/pii/S2211715623002412 (Multiwfn was not properly cited!)

12649 P.U. Neenu Krishna, K. Muraleedharan, alpha-Terthiophene and its functionalized derivatives from roots of Echinops grijisii to produce potential organic semiconductor materials: A theoretical study, Mater. Today Commun. (2023) https://www.sciencedirect.com/science/article/pii/S2352492823011443

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12655 Fan Xu, Li Zhang, Mostafa Heidari Majd, et al., Increase delivery, cytotoxicity, stability and induction of apoptosis in cisplatin by establishing a new complex with methotrexate, J. Drug Delivery Sci. Technol. (2023) https://www.sciencedirect.com/science/article/pii/S177322472300535X

12656 Marc Bourrez, Frederic Gloaguen, Electrochemical reduction and protonation of a biomimetic diiron azadithiolate hexacarbonyl complex: Mechanistic insights, 153, 108488 (2023) https://www.sciencedirect.com/science/article/pii/S1567539423001251

12657 Xuelai Zhao, Shan Feng, Song Li, et al., The role of primary amines in modified chitosan to enhance the aldol condensation of biomass-derived carbonyl compounds, Fuel, 351, 128820 (2023) https://www.sciencedirect.com/science/article/pii/S0016236123014333

12658 Yuan Zhang, Lan-Yu Li, Cheng Hou, Mechanistic investigation of the transfer hydrogenation of alkyne catalyzed by an MLC catalyst with multiple ancillary ligand sites, Org. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qo/d3qo00575e/

12659 Linshan Liu, Yang Liu, Zhuxia Zhang, Taishan Wang, Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y3N@C80 and Figure-of-Eight Nanoring, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c02049

12660 Yazdan Maghsoud, Chao Dong, G. Andrés Cisneros, Investigation of the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol: A Computational Study, J. Chem. Inf. Model. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.3c00624

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12662 Xieping He, Yining Lu, Tao Cai, et al., Selective degradation of antibiotic in a novel Cu7S4/peroxydisulfate system via heterogeneous Cu(III) formation: Performance, mechanism and toxicity evaluation, J. Hazard. Mater., 457, 131842 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0304389423011251 (Multiwfn was not properly cited!)

12663 Mohsen D. Mohammadi, Hewa Y. Abdullah, Hitler Louis, Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI, Chem. Phys. Impact, 6, 100234 (2023) https://doi.org/10.1016/j.chphi.2023.100234

12664 Qihui Wang, Huahao Zheng, Chongkang Zhao, et al., Experimental and theoretical insights into Oxalis corniculata L. extract as a sustainable and eco–friendly corrosion inhibitor for carbon steel in acidic environments, Mater. Chem. Phys. (2023) https://www.sciencedirect.com/science/article/pii/S0254058423007836

12665 Grzegorz Wołczański, Wojciech Gil, Jakub Cichos, et al., Alkyl Thiocyanurates as Thioester Mimetics. Transthioesterification and Ligation Reactions with High Potential in Dynamic Covalent Chemistry, J. Org. Chem. (2023) https://pubs.acs.org/doi/full/10.1021/acs.joc.3c00200

12666 Tongyun Zhang, Chengping Zhang, Xiaoxun Ma, Hengdao Quan, Comprehensive study on selective dehydrochlorination of 2-chloro-3,3,3-trifluoropropene over carbon-based catalysts and catalyst deactivation, Mol. Catal., 547, 113314 (2023) https://www.sciencedirect.com/science/article/pii/S246882312300398X

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12673 Yanhui Zhang, Tingze Ren, Ruiyu Fu, et al., An effervescence-assisted switchable deep eutectic solvent based liquid-phase microextraction of triazole fungicides in drinking water and beverage, J. Chromat. A, 1705, 464149 (2023) https://www.sciencedirect.com/science/article/pii/S0021967323003758

12674 Jun Zhang, Peng Gao, Haotian Li, et al., Synthesis of thiourea-based ionic liquids for extracting Cu ions and their toxicity analysis, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223011972

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12679 Shen Li, Chao Bian, Zhong-Xin Liu, et al., Identifying the essential roles of light and sonication in dual-stimuli regulated bulk atom transfer radical polymerization by multiscale simulation, AIChE J. (2023) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18155

12680 Reza Ghiasi, Rose Tale, Vahid Daneshdoost, Asal Yousefi Siavoshani, Nature of the Interactions between B12N12 and Inorganic Aromatic Molecules (B3N3H6, B3P3H6, B3O3H3, B3S3H3), Russ. J. Inorg. Chem. (2023) https://link.springer.com/article/10.1134/S003602362360003X

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12682 Hongshuai Zhu, Bingfeng Wang, Yingju Liu, Coordinating Etching Inspired Synthesis of Fe(OH)3 Nanocages as Mimetic Peroxidase for Fluorescent and Colorimetric Self-Tuning Detection of Ochratoxin A, Biosensors, 13, 665 (2023) https://doi.org/10.3390/bios13060665 (Multiwfn was not properly cited!)

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12688 Yan-Mei Chen, Cong-Zhi Wang, Lei Zhang, et al., Separation of Neptunium and Plutonium with Neutral Phosphorus Ligands: A Theoretical Perspective, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223012084

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12690 Luciana Giordano, Volodymyr V. Shvadchak, Nicolás Arrupe, et al., Tuning of environment-sensitive 3-hydroxychromone fluorophores based on strong donor substituents in positions 2 or 7, Dyes Pigments (2023) https://www.sciencedirect.com/science/article/pii/S0143720823004059

12691 Abhiruchi Sharma, Anson Thomas, Puneet Gupta, Two Layers of Computational Screening on Silaborane-based Clusters Filter Ca(SiB11H11CH3)2 as the Promising Electrolyte for Calcium-ion Batteries, Batteries Supercaps (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/batt.202300073

12692 Zhipeng Qiu, Zipeng Liu, Ling Chen, Bo Zheng, et al., Introduction of chlorogenic acid into thermal processed starch- oleic acid system controls the ordered structure and inhibits oleic acid oxidation through molecular interactions, Food Res. Int. (2023) https://www.sciencedirect.com/science/article/pii/S0963996923007093

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12695 Meng Dai, Huijun Yu, Wenhan Chen, et al., Boosting photocatalytic activity of CdLa2S4/ZnIn2S4 S-scheme heterojunctions with spatial separation of photoexcited carries, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/pii/S1385894723029716

12696 Qing-Wei Meng, Shaochun Wu, Mingjie Liu, et al., Guanidinium-based covalent organic framework membrane for single-acid recovery, Sci. Adv. (2023) https://www.science.org/doi/epdf/10.1126/sciadv.adh0207

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12698 Xiao-Dong Liu, Qi-Liang Lu, Qi-Quan Luo, Structure, electronic and nonlinear optical properties of superalkaline M3O (M=Li, Na) doped cyclo[18]carbon, Chin. Phys. B (2023) https://iopscience.iop.org/article/10.1088/1674-1056/ace036/meta

12699 Annu1, B. S. Yadav, Jayant Teotia, NBO, FUKUI FUNCTIONS, RDG, ELF, LOL, AND MESP ANALYSIS OF 2-4-DIAMINO-6-DIALLYLAMINO-1,3,5- TRIAZINE USING DFT, Eur. Chem. Bull. (2023) https://www.eurchembull.com/uploads/paper/7626ceabb68bcc9dd5a17e0a496e2fd5.pdf

12700 Sudip Bhunia, Pubali Das, Snehasis Banerjee, et al., Fabrication of Schottky barrier diodes utilizing carboxylate bridged trinuclear mixed valence cobalt(III/II/III) complexes of tetradentate N2O2 donor reduced Schiff base ligands, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj01829f/

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12702 Ying Ying Wang, Yu Quan Yuan, Yuan Yuan Li, et al., Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12), Eur. Phys. J. D, 77, 114 (2023) https://link.springer.com/article/10.1140/epjd/s10053-023-00668-8

12703 Linyu Chen, Fangfang Fan, Meiyuan Yang, et al., Atomistic insight into the binding mode and self-regulation mechanism of IsPETase towards PET substrates with different polymerization degree, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp01700a/

12704 Peng-Bo Liu, Jing-Jing Guo, Hui-Yan Zhao, et al., A Novel Isomer of Volleyballene Sc20C60, Arxiv (2023) https://arxiv.org/ftp/arxiv/papers/2306/2306.10796.pdf

12705 Leandro Ayarde-Henríquez, Cristian Guerra, Mario Duque-Noreña, Eduardo Chamorro, A Critical Look at Bonding Evolution Theory: Re-examining the NH3 Umbrella Inversion and the H3C-CH3 and H3B-NH3 Dissociations, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/648f12f3be16ad5c571d0215

12706 Qiang Wu, Fenfen Ma, Wei Zhang, et al., Bifunctional Li2Se Mediator to Accelerate Sulfur Conversion and Lithium Deposition Kinetics in Lithium–Sulfurized Polyacrylonitrile Batteries, ACS Appl. Energy Mater. (2023) https://pubs.acs.org/doi/abs/10.1021/acsaem.3c00815

12707 Xiaolu Qin, Xu Zhao, Guobin Zhang, et al., Highly Reversible Intercalation of Calcium Ions in Layered Vanadium Compounds Enabled by Acetonitrile–Water Hybrid Electrolyte, ACS Nano (2023) https://pubs.acs.org/doi/abs/10.1021/acsnano.2c07061

12708 Xiuting Songa, Haoqi Sua, Xiaojuan Chen, et al., High-performance and chemically self-charging flexible aqueous zinc-ion batteries based on organic cathodes with Zn2+ and H+ storage, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/64924f6f853d501c003c027d

12709 Palani Vetri, Francisxavier Paularokiadoss, Christian A. Celaya, et al., A DFT Study on Structural and Bonding Analysis of Transition-Metal Carbonyls [M(CO)4] with terminal Silicon Chalcogenides Complexes [M(CO)3SiX] (M=Ni, Pd, and Pt; X= O, S, Se, and Te), Comput. Theor. Chem. (2023) https://doi.org/10.1016/j.comptc.2023.114214

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12712 Di Kang, Liang Zhao, Zhong-Min Su, Hong-Liang Xu, et al., Alkali Metals Doping into Open-cage Fullerenes: Novel Alkalides (M+@C50N5H5)Mʹ− with Large Nonlinear Optical Responses, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223012047

12713 Heyang Sun, Liwen Zhang, Deming Dong, et al., Freezing degradation of the anticonvulsant oxcarbazepine by bromate in water ice under sunlight irradiation, Sci. Total Environ., 894, 165014 (2023) https://www.sciencedirect.com/science/article/pii/S0048969723036379

12714 Inyang Oyo-Ita, Hitler Louis, Victory C. Nsofor, et al., Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach, Mater. Sci. Eng. B, 296, 116668 (2023) https://www.sciencedirect.com/science/article/pii/S0921510723004105

12715 Shuying Li, Longfei Guo, Yuguo Xia, et al., D-PAN@PDA@Ag Core-shell Nanofibrous Membrane-based Evaporator for Sustained and Efficient Solar-driven Interfacial Desalination, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/pii/S1383586623012935

12716 Samiul Islam, Pratik Dey, Saikat Kumar Seth, A combined experimental and theoretical studies of two new Co(II)–PDA complexes: unusual 2D and 3D supramolecular networks [PDA = 2,6-pyridinedicarboxylic acid], Polyhedron (2023) https://www.sciencedirect.com/science/article/pii/S027753872300236X

12717 Kexin Yin, Yanan Shang, Dongdong Chen, et al., Redox potentials of pollutants determining the dominate oxidation pathways in manganese single-atom catalyst (Mn-SAC)/peroxymonosulfate system: selective catalytic mechanisms for versatile pollutants, Appl. Catal. B (2023) https://www.sciencedirect.com/science/article/abs/pii/S0926337323006720

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12719 Craig A. Bayse, Halogen Bonding Interactions of Haloaromatic Endocrine Disruptors and the Potential for Inhibition of Iodothyronine Deiodinases, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202300781

12720 Guo-dong Wang, Su-ming Jing, Guo-qing Liu, Theoretical study on structure and properties of borate ester energetic compounds, J. Phys., 2478, 032065 (2023) https://iopscience.iop.org/article/10.1088/1742-6596/2478/3/032065/

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12723 Jiawei Lin, Zhenxiao Guo, Songgu Wu, Junbo Gong, Mechanical Flexibility in Halogen-Substituted Niacin and Isonicotinamide, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c00125 (Multiwfn was not properly cited!)

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12735 Nilgun Sen, Jean-Francois Pons, Gulbin Kurtay, et al., New Explosive Materials through Covalent and Non-Covalent Synthesis: Investigation of Explosive Properties of Trinitrotoluene: Acridine and Picric Acid: Acridine, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023011730

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12744 Xinqi Yang, Shiyin Wang, Ke Sun, et al., A Heavy-atom-free Molecular Motif Based on Centrosymmetric Bird-like Structured Tetraphenylenes with Room-Temperature Phosphorescence (RTP) Afterglow over 8s, Angew. Chem. Int. Ed. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202306475

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12795 Rui Chen, Jianan Wang, Zonghao Liu, et al., Reduction of bulk and surface defects in inverted methylammonium- and bromide-free formamidinium perovskite solar cells, Nat. Energy (2023) https://www.nature.com/articles/s41560-023-01288-7

12796 Lei Yang, Jiaoyang Ge, Fangli Wang, et al., A Theoretical Study on the Effective Reduction of Internal Reorganization Energy Based on the Macrocyclic Structure of Fluorene, Acta Chim. Sinica (2023) https://doi.org/10.6023/A23030071

12797 Tu Lan, Peng Wu, Xiaoyu Yin, et al., Rigidity and Flexibility: Unraveling the Role of Fulvic Acid in Uranyl Sorption on Graphene Oxide Using Molecular Dynamics Simulations, Environ. Sci. Technol. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.est.3c01026

12798 Dejian Dong, Tairan Wang, Yue Sun, et al., Hydrotropic solubilization of zinc acetates for sustainable aqueous battery electrolytes, Nat. Sustainability (2023) https://www.nature.com/articles/s41893-023-01172-y

12799 FengLu Cui, Xu Jin, Jun Xia, et al., Micromechanical mechanism of oil/brine/rock interfacial interactions based on first-principles calculations, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223013065

12800 Shina Safdar, Muhammad Adnan, Riaz Hussain, et al., Role of 9-phenyl-9H-carbazole based hole transport materials for organic and perovskite photovoltaics, Syn. Metals, 297, 117414 (2023) https://www.sciencedirect.com/science/article/pii/S0379677923001364

12801 Wei-Jie Ji, Jun-Yi Jiang, Minghuang Hong, et al., Colorful Prothionamide Salt Forms with Enhancement in Water Solubility and Dissolution Behavior, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c00389

12802 Karwan A. Omar, Feven A. Korsaye, Rika Tandiana, et al., Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches, Eur. Phys. J. Spec. Topics (2023) https://link.springer.com/article/10.1140/epjs/s11734-023-00905-6

12803 Muhammad Khalid, Saira Hanif, Sarfraz Ahmed, Exploration of nonlinear optical behavior in asymmetric dithieno [3,2b:2′,3′d] pyrrole based push pull constrain: A theoretical approach, J. Saudi Chem. Soc., 27, 101650 (2023) https://www.sciencedirect.com/science/article/pii/S1319610323000546?via%3Dihub

12804 Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider, Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/64a28afe9ea64cc1675c9cd7

12805 Chang Liang, Xiaopei Zhang, Weifeng Liu, et al., Thermo-responsive ion imprinted polymer on the surface of magnetic carbon nanospheres for recognizing and capturing low-concentration lithium ion, Miner. Eng., 201, 108210 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0892687523002248

12806 S. Kanchana, T. Kaviya, P. Rajkumar, et al., Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile, Chem. Phys. Impact, 7, 100263 (2023) https://www.sciencedirect.com/science/article/pii/S2667022423001032 (Multiwfn was not properly cited!)

12807 Cahit Orek, Serhat Keser, Omer Kaygili, et al., Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach, J. Mol. Model., 29, 227 (2023) https://link.springer.com/article/10.1007/s00894-023-05641-1

12808 Xingyi Zhang, Shuai Yang, Guanping Liu, et al., Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface, J. Mol. Model., 29, 224 (2023) https://link.springer.com/article/10.1007/s00894-023-05634-0 (Multiwfn was not properly cited!)

12809 Varvara V. Avdeeva, Aleksey S. Kubasov, Alexey V. Golubev, et al., Synthesis of sandwich metallaboranes [M(B11H11)2]3– (M = Cu, Ag) via polyhedral expansion of the closo-undecaborate anion [B11H11]2–, Inorg. Chim. Acta (2023) https://www.sciencedirect.com/science/article/pii/S0020169323003006

12810 Sanjib Deuri, Dipanjali Pathak, Halide-Triel Bonds between R3SiX (X=F, Cl and Br) and TrY3 (Tr=Al, B and Ga), ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202301546

12811 Gideon A. Okon, Hitler Louis, Ededet A. Eno, et al., First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies, J. Mol. Model., 29, 229 (2023) https://link.springer.com/article/10.1007/s00894-023-05627-z

12812 Shaaban A. Elroby, Khalid H. Aloufi, Saadullah G. Aziz, et al., Substituent effect on the intramolecular hydrogen bond and the proton transfer process in pyrimidine azo dye : A computional study, Results Chem., 6, 101034 (2023) https://www.sciencedirect.com/science/article/pii/S2211715623002734

12813 Xinwen Gai, Sheng, Jingang Wang, Physical mechanism on linear spectrum and nonlinear spectrum in twist bilayer Graphdiyne Nanodisk, Phys. Chem. Chem. Phys. (2023 https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp01858j/

12814 Zhijie Shang, Pan Xu, Zhengrun Chen, et al., Efficient extraction of S-heterocyclic aromatics from fuel oil with oxalic acid-based deep eutectic solvent, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223013351

12815 Svetlana E. Nikiforova, Alexey S. Kubasov, Alexandra G. Son, et al., Luminescent cadmium(II) complexes with benzyl and chlorobenzyl benzimidazole derivatives and closo-decaborate anion, Inorg. Chim. Acta (2023) https://www.sciencedirect.com/science/article/pii/S0020169323002797

12816 Chunyu Wang, Jiayun Zhao, Xiaoju Chen, et al., Enhancing acid-base-water ternary aerosol nucleation with organic acid: a case of tartaric acid, Phys. Chem. Chem. Phys., (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp00809f/

12817 Jinfeng Zhao, Yunfan Yang, Liu Li, Haohua Zhang, Theoretical Insights into Excited-State Stepwise Double Proton Transfer Associated with Solvent Polarity for 2-bis(benzothia-zolyl)naphthalene-Diol Compound, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202301202

12818 A. Dilli Rani, M. Nageshwari, C. Rathika Thaya Kumari, et al., Crystal growth, optical, luminescence, SHG and THG exploration of an inorganic noncentrosymmetric alkaline borate crystal: K2B4O5(OH)4·3·6H2O(KBOH) for photonic and optical limiting applications, J. Mater. Sci.: Mater. Electron, 34, 1476 (2023) https://link.springer.com/article/10.1007/s10854-023-10872-2 (Multiwfn was not properly cited!)

12819 Laboratory rotational spectroscopy and astronomical search for 2-ethylacrolein, J. Mol. Struct., 1292, 136147 (2023) https://www.sciencedirect.com/science/article/pii/S0022286023012401

12820 Haibo Huang, Lihang Chen, Yiyang Hou, et al., Self-assembly of chlorogenic acid into hydrogel for accelerating wound healing, Coll. Surf. B, 228, 113440 (2023) https://www.sciencedirect.com/science/article/pii/S0927776523003181

12821 D. Kowalkowska-Zedler, P. Bruździak, Z. Hnatejko, et al., Solvent influence on the crystal structures of new cadmium tri-tert-but­oxy­silane­thiol­ate com­plexes with 1,4-bis­(3-amino­prop­yl)pi­per­a­zine: luminescence and anti­fungal activity, Acta Cryst. (2023) https://scripts.iucr.org/cgi-bin/paper?dv3023

12822 Jie Yin, Jinrui Zhang, Ziran Chen, et al., Nanostructure of aqueous ternary amino-acid-based natural deep eutectic solvents by water bridging, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223013211

12823 Yi-Fan Jia, Li Song, Wen-Ze Xu, et al., A three-coordinate cuprous complex exhibiting both photochromic and fluorescent sensing properties, and some TD-DFT calculations, J. Mol. Struct., 1292, 136134 (2023) https://www.sciencedirect.com/science/article/pii/S0022286023012279

12824 Jiqian Wang, Debo Yang, Kai Qi, et al., Effect of Achiral Glycine Residue on the Handedness of Surfactant-Like Short Peptide Self-Assembly Nanofibers, Langmuir (2023) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.3c01165 (Multiwfn was not properly cited!)

12825 Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang, Understanding prominent effects of the intramolecular hydrogen bond on the photophysical properties and antiradical abilities of six flavonoids, J. Mol. Liq., 386, 122534 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223013387

12826 Xiaoyu Li, Mingkai Yan, Jun Xiao, Hailan Lian, Ultrafast Fabrication of Deep Eutectic Solvent Flexible Ionic Gel with High-Transmittance, Freeze-Resistant and Conductivity by Frontal Polymerization, J. Coll. Interf. Sci. (2023) https://www.sciencedirect.com/science/article/pii/S0021979723012869 (Multiwfn was not properly cited!)

12827 Tingting Xiao, Jun Chen, Jiani Xu, et al., Theoretical insight into different energetic groups on the performance of energetic materials 2,5,7,9-tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonane-8-one, J. Mol. Model., 29, 231 (2023) https://link.springer.com/article/10.1007/s00894-023-05628-y

12828 Dan Qin, Lu Dong, Xue Jiang, Lijun Yang, Regioselectivity of CH activation in cytochrome P450-catalyzed intramolecular cyclization of alkylamine compounds, Int. J. Quantum Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27193

12829 Shideng Yuan, Linghui Sun, Liang Li, et al., Microscopic Understanding of The Supramolecular Interaction in Enhanced Oil Recovery, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223013508

12830 Sheng-Jie Lu, Zhao-Ou Gao, Theoretical investigations of V3Si2−: A D3h symmetric triangular bipyramidal structure with σ and π double bonding patterns, Chem. Phys. Lett., 827, 140701 (2023) https://www.sciencedirect.com/science/article/pii/S0009261423004062

12831 Sudip Pan, Gernot Frenking, Bonding Analysis of the Ge-Ge Bonds in the Octagermacubane Ge8(Sit-butyl2methyl)6, Israel J. Chem. (2023) https://onlinelibrary.wiley.com/doi/10.1002/ijch.202300062

12832 Liqiang Zheng, Shimin Liu, Lianjie Tong, Shiqing Xu, Structural response to densification of Na2O-Al2O3-SiO2 glasses with different load indentation centers, J. Non-Cryst. Solids, 617, 122498 (2023) https://www.sciencedirect.com/science/article/pii/S0022309323003642

12833 Wenlu Sun, Lu Chen, Jun Wang, et al., A bifunctional electrolyte for activating Mg–Li hybrid batteries, J. Mater. Chem. A (2023) https://pubs.rsc.org/en/content/articlelanding/2023/ta/d3ta01794j/

12834 Shengzhe Ying, Guohui Zhou, Timing Fang, et al., Which is the main factor for improving the performance of the Graphene/MXene hybrid electrode: ionic number, ionic distribution or ionic configuration? J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223013466

12835 Ceyhun KUCUK, Synthesis, characterization, DFT studies, and molecular docking investigation of silver nitrate complex of 5-benzimidazole carboxylic acid as targeted anticancer agents, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023012590

12836 Aso Hameed Hasan, Faruq Azeez Abdulrahman, Ahmad J. Obaidullah, et al., Discovery of Novel Coumarin-Schiff Base Hybrids as Potential Acetylcholinesterase Inhibitors: Design, Synthesis, Enzyme Inhibition, and Computational Studies, Pharmaceuticals, 16, 971 (2023) https://doi.org/10.3390/ph16070971

12837 Haoran Hu, Lei Chen, Tongtong Jing, et al., Novel salicylic acid derivatives connecting to five-membered cycle through an acyl hydrazone bond as multi-stimuli responsive fluorescent smart materials with photoswitching properties, Spectrochim. Acta A (2023) https://www.sciencedirect.com/science/article/pii/S138614252300803X (Multiwfn was not properly cited!)

12838 Ghizlane Doumane, Jaouad Bensalah, Abdelfettah Hmada, et al., Corrosion inhibition performance of citrullus colocynthis seed oil extract as a mild steel in 1.0 M HCl acid using various solvants such as petroleum ether (CSOP) and cyclohexan (CSOC) polymerics, Inorg. Chem. Commun. (2023) https://www.sciencedirect.com/science/article/pii/S1387700323006548 (Multiwfn was not properly cited!)

12839 Rui Liu, Hengxin Liu, Can Shi, et al., Synthesis and Photophysical Properties of Helical Carbon Nanohoops with Twisted Acene Panels, Org. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qo/d3qo00763d/

12840 Wei-bo Cui, Xue Wei, Jing-fu Guo, et al., Molecular Design of Highly Efficient Heavy-Atom-free NpImidazole Derivatives for Two-Photon Photodynamic Therapy and ClO– Detection, J. Chem. Inf. Model. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.3c00819

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12842 Ying Gao, Jia Wang, Chenglin Sun, Tan Su, Room-temperature phosphorescence luminophores design with enhanced spin-orbit coupling through heavy atom effect, Chem. Phys., 573, 112006 (2023) https://www.sciencedirect.com/science/article/pii/S030101042300188X

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12844 Kai Wang, Shuai Xu, Wei Li, Shanbao Chen, Yapeng Zhao, Study the structures and electronic properties of CsSin− (n = 5–16) clusters by ab initio global search, Struct. Chem. (2023) https://link.springer.com/article/10.1007/s11224-023-02203-2

12845 V.S. Jeba Reeda, P. Divya, R. Suja, et al., Synthesis, Spectroscopic Investigations, Topological Non-Covalent Interactions, Chemical Reactivity, Molecular Docking and Molecular Dynamic Simulation on Piperazine Succinate -A Potential Antimicrobial Compound, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023012723

12846 Jia Han, Lei Wang, Wenjin Cao, et al., Photogeneration of Singlet Oxygen Catalyzed by Hexafluoroisopropanol for Selective Degradation of Dyes, ISCIENCE (2023) https://doi.org/10.1016/j.isci.2023.107306

12847 Bassey E. Inah, John F. Eze, Hitler Louis, et al., Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots, Chem. Phys. Impact (2023) https://www.sciencedirect.com/science/article/pii/S2667022423001056

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12849 Wenyuan Lu, Lijie Xu, Xianbao Shen, et al., Highly efficient activation of sulfite by p-type S-doped g-C3N4 under visible light for emerging contaminants degradation, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/pii/S1385894723034393 (Multiwfn was not properly cited!)

12850 Ehsan Ullah Mughal, Ahlam Roufieda Guerroudj, Ebru Bozkurt, et al., Investigation of Photophysical and Electronic Properties of Aurone Derivatives: Insights from Spectroscopic Techniques and Density Functional Theory Calculations, Spectrochim. Acta A (2023) https://www.sciencedirect.com/science/article/pii/S1386142523008156

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12856 Guifang Qin, Feng Zhang, Mengdie Ren, et al., Eco-friendly and efficient extraction of polyphenols from Ligustrum robustum by deep eutectic solvent assisted ultrasound, Food Chem. (2023) https://www.sciencedirect.com/science/article/pii/S0308814623014462

12857 G. Vijayakumari, N. Iyandurai, A. Thamarai, Jamal M. Khaled, et al., Effect of different solvent role, intermolecular forces, Allergies and inflammations receptors (H1R & GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223013569

12858 Qian Guo, Quan-Song Li, Enhanced Electron Mobility and Interfacial Properties by Introducing Nitrogen and Sulfur Heteroatoms into Naphthalene Diimide-Based Electron Transport Materials for Inverted Perovskite Solar Cells: A Theoretical Study, ACS Appl. Energy Mater. (2023) https://pubs.acs.org/doi/abs/10.1021/acsaem.3c00776

12859 Letian Zhang, Wende Wu, Zhong Li, Xiaoyong Xu, Discovery of Novel Aminocyclobutanecarboxylic Acid Derivatives as Succinate Dehydrogenase Inhibitors, J. Agric. Food Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.3c01429

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12864 Pavel Rukin, Deborah Prezzi, Carlo Andrea Rozzi, Excited-state normal-modes analysis: the case of porphyrins, Arxiv (2023) https://arxiv.org/pdf/2307.04511.pdf

12865 J. Geethapriya, Anitha Rexalin Devaraj, K. Gayathri, et al., Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly)methanimine followed by computational, quantum mechanical and molecular docking studies, Results Chem., 5, 100819 (2023) https://www.sciencedirect.com/science/article/pii/S2211715623000589?via%3Dihub

12866 Peng Fu, Theoretical study and wavefunction analysis of cyclo[18]carbon-benzene dimer, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/64aa1aa6ba3e99daefbfdd30

12867 Yongjie Cui, Peipei Zhu, Huawei Hu, et al., Impact of Electrostatic Interaction on Non-radiative Recombination Energy Losses in Asymmetric Acceptors based Organic Solar Cells, Angew. Chem. Int. Ed. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202304931

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12869 Lishuang Ma, Wenxu Feng, Shidong Zhao, et al., On the mechanism of acceptorless dehydrogenation of N-heterocycles catalyzed by tBuOK: a computational study, RSC Adv., 13, 20748 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra04305c

12870 Qi Wei, Yan Zhang, Cidan Lv, et al., Theoretical Study on Cooperation Catalysis of Chiral Guanidine/ Copper(I) in Asymmetric Azide–Alkyne Cycloaddition/[2 + 2] Cascade Reaction, J. Org. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c00758

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12872 Nimra Maqsood, Reem Altuijri, Lamia Abu El Maati, et al., Addition of acceptor moiety toward Quinoxaline-based conjugated framework of chromophores for highly efficient organic solar cells, J. Phys. Chem. Solids (2023) https://www.sciencedirect.com/science/article/pii/S0022369723003335

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12874 Ahmed H. Bakheit, Rashad Al-Salahi, Hazem A. Ghabbour, et al., Synthesis, X-ray Crystal Structure, and Computational Characterization of Tetraphenylborate, 3-(5H-Dibenzo[a,d] cyclohepten-5-ylidene)-N, N-Dimethyl-1-propanamine, Crystals, 13, 1088 (2023) https://doi.org/10.3390/cryst13071088 (Multiwfn was not properly cited!)

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12879 Petri Murto, Rituparno Chowdhury, Sebastian Gorgon, et al., Mesitylated trityl radicals, a platform for doublet emission: symmetry breaking, charge-transfer states and conjugated polymers, Nat. Commun., 14, 4147 (2023) https://www.nature.com/articles/s41467-023-39834-2

12880 Zuotao Zhang, Jiao Sun, Xiaoqiang Gong, et al., Anaerobic biodegradation of pyrene and benzo[a]pyrene by a new sulfate-reducing Desulforamulus aquiferis strain DSA, J. Hazard. Mater. (2023) https://www.sciencedirect.com/science/article/pii/S0304389423013365

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12882 Xiao-Hong Ma, Jing Li, Peng Luo, et al., Carbene-stabilized enantiopure heterometallic clusters featuring EQE of 20.8% in circularly-polarized OLED, Nat. Commun., 14, 4121 (2023) https://www.nature.com/articles/s41467-023-39802-w

12883 Leonard-Alexander Lieske, Mario Commodo, Jacob W. Martin, et al., Portraits of Soot Molecules Reveal Pathways to Large Aromatics, Five-/Seven-Membered Rings, and Inception through π-Radical Localization, ACS Nano (2023) https://pubs.acs.org/doi/full/10.1021/acsnano.3c02194

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12906 Chaoyang Chen, Jing Yu, Chuting Zhang, et al., Nature of Pigments in Orange and Purple Coloured Chinese Freshwater Cultured Pearls: Insights from Experimental Raman Spectroscopy and DFT Calculations, Minerals, 13, 959 (2023) https://doi.org/10.3390/min13070959

12907 Chang Zhao, Ying Li, Xiaoyan Li, Yanli Zeng, Iodine(I)-based and Iodine(III)-based Halogen Bond Catalysis on the Friedel-Crafts Reaction: A Theoretical Study, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp02541a/

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12970 Chenchen Li, Ding Jiang, Xuping Yang, et al., Selective adsorption of carbonyl compounds from bio-oil by seaweed-derived carbon: A theoretical study, J. Anal. Appl. Pyrol., 173, 106092 (2023) https://www.sciencedirect.com/science/article/pii/S016523702300236X

12971 Hao Yang, Xihong Zu, Jinxin Lin, et al., Direct and efficient conversion of antibiotic wastewater into electricity by redox flow fuel cell based on photothermal synergistic effect, Appl. Energy, 348, 121568 (2023) https://www.sciencedirect.com/science/article/pii/S0306261923009327

12972 Yanghui Hou, Fuyang Liu, Chenyi Nie, et al., Boosting Exciton Dissociation and Charge Transfer in Triazole-Based Covalent Organic Frameworks by Increasing the Donor Unit from One to Two for the Efficient Photocatalytic Elimination of Emerging Contaminants, Environ. Sci. Technol. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.est.3c03711 (Multiwfn was not properly cited!)

12973 Lingyun Fan, Chen Wang, Jia Wang, et al., Photolysis and photo-enhanced toxicity of three novel designed neonicotinoids: Impact of novel modifying groups, J. Hazard. Mater., 459, 132132 (2023) https://www.sciencedirect.com/science/article/pii/S0304389423014152

12974 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Hitler Louis, et al., Adsorption of proteinogenic amino acid on Al- and C-doped boron nitride nanotube (BNNT), Vietnam J. Chem. (2023) https://onlinelibrary.wiley.com/doi/full/10.1002/vjch.202200197

12975 Ruchika Jaryal, Shamshad Ahmad Khan, Liquid-assisted Mechanochemical Synthesis, Crystallographic, Hirshfeld Surface and Theoretical study for Nonlinear Optical (NLO) Properties of Novel Copper complexes: Bis(2,9-dimethyl-1,10-phenanthroline)-copper perchlorate and Bromidobis(1,10-phenanthroline)-copper, J. Mol. Struct. (2023)

12976 Ban Chen, Xiaojian Ouyang, Chunfeng Cheng, et al., Bioactive peptides derived from Radix Angelicae sinensis inhibit ferroptosis in HT22 cells through direct Keap1–Nrf2 PPI inhibition, RSC Adv., 13, 22148 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra04057g

12977 Sakshi Gupta, Sandhya Savita, Ajay Prakash, et al., Synthesis, DFT and molecular docking studies in search of antimicrobial activity of (E)-4-((2-(phenylcarbamothioyl)hydrazineylidene) methyl) benzoic acid, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023013662

12978 Kaliraj Chandran, Azar Zochedh, Asath Bahadur Sultan, Thandavarayan Kathiresan, Observations into quantum simulation, spectroscopy, electronic properties, pharmacokinetics and molecular docking analysis of lawsone against breast cancer, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023013704

12979 Ying Gao, Nannan Yuan, Baili Zhu, et al., Two new multi-functional coordination polymers exhibiting photochromic behavior and amine-selective sensing capability, Inorg. Chem. Commun. (2023) https://www.sciencedirect.com/science/article/pii/S1387700323007037

12980 Chengmin Gui, Ruisong Zhu, Minghao Song, et al., Ionic liquids for highly efficient methyl chloride capture and dehydration, AIChE J. (2023) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18180

12981 Peng Lu, Mengdie Zhou, Danyu Gu, et al., Long Lifetime Delayed Fluorescent Materials with Water and Temperature Tolerability Based on Charge Separation States, Adv. Opt. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202301101

12982 Yun-Fan Yan, Qian-You Wang, Meng Cui, et al., Copper Azide-based Complexes without Repulsive Steric Clashes between Azides for Advanced Primary Explosives, Chem. Eng. J., 472, 144982 (2023) https://www.sciencedirect.com/science/article/pii/S1385894723037130

12983 Hongbo Chen, Xiaohong Zhang, Jiaying Li, et al., Discovering Traditional Chinese Medicine (TCM) Formulas for Complex Diseases Based on a Combination of Reverse Systematic Pharmacology and TCM Meridian Tropism Theory: Taking COVID-19 as an Example, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c01489

12984 Wajid Hussain, Muhammad Shahid Iqbal, Muhammad Rashid Bashir, et al., Exploring Nonlinear Optical Properties of Perylene Diimide Derivatives and Biomolecules: A Computational Supramolecular Study, ResearchSquare (2023) https://doi.org/10.21203/rs.3.rs-3164565/v1

12985 Azka Asif, Muhammad Usman Khan, Junaid Yaqoob, et al., Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens doping: Quantum chemical perspective of novel NLO materials for modern optoelectronic applications, Mater. Sci. Eng. B., 297, 116763 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0921510723005056

12986 Gideon A. Okon, Festus O. Ogungbemiro, Hitler Louis, et al., Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations, Comput. Theor. Chem., 1227, 114250 (2023) https://www.sciencedirect.com/science/article/pii/S2210271X23002323 (Multiwfn was not properly cited!)

12987 Zhengyi Zhang, Hua Fang, Regulating excited-state intramolecular proton transfer behavior and fluorescent property of 3-thiolflavone by electron-donating ability: A time-dependent density functional theory study, J. Chin. Chem. Soc. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202300241

12988 Tianqi Gao, Yongli Shen, Lin Gu, et al., Surface-strain-enhanced oxygen dissociation on gold catalysts, RSC Adv., 13, 22710 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra03781a

12989 Fang Xu, Yujie Zhao, Mei Zhang, et al., Phosphorus-doped Y zeolites for increasing mesopore and Lewis acid in high-efficiency denitrogenation, Res. Chem. Intermed. (2023) https://link.springer.com/article/10.1007/s11164-023-05079-3 (Multiwfn was not properly cited!)

12990 Simin Li, Xiaodan Yan, Jiaqi Tang, et al., Cu26 Nanoclusters with Quintuple Ligand Shells for CO2 Electrocatalytic Reduction, Chem. Mater. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.3c01247

12991 Ruonan Feng, Lulu Chen, Wanying Li, et al., Activation of persulfate with natural organic acids (ascorbic acid/catechin hydrate) for naproxen degradation in water and soil: Mechanism, pathway, and toxicity assessment, J. Hazard. Mater. (2023) https://www.sciencedirect.com/science/article/pii/S0304389423014358 (Multiwfn was not properly cited!)

12992 Al-shimaa S.M. Rady, Nayra A.M. Moussa, Lamiaa A. Mohamed, et al., Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study, Heliyon (2023) https://doi.org/10.1016/j.heliyon.2023.e18690

12993 Harshal J. Dongre, Amiya K. Jana, Formulating Noncovalent Interactions for Gas Hydrates with Electrolytes: A New Approach of Stability Analysis, Ind. Eng. Chem. Res. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.3c01525

12994 Meera Cheviri, Senthilkumar Lakshmipathi, A first-principles study on chemical adsorption of lithium polysulfide molecules: investigating the influence of carbon, boron, and nitrogen vacancies in boron carbon nitride 2D sheets, Appl. Phys. A, 129, 573 (2023) https://link.springer.com/article/10.1007/s00339-023-06849-x

12995 Samir Manna, Swagata Paul, Wang-Yeuk Kong, et al., Stereodivergent Zweifel Olefination and its Mechanistic Dichotomy, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202309136

12996 Longfei Zhang, Ji Liu, Zhen Li, et al., Effects of BTDA Crosslink on DC Surface Discharge Characteristics of EP/glass Composite for Smoothing Reactor, IEEE Transactions on Dielectrics and Electrical Insulation (2023) https://ieeexplore.ieee.org/abstract/document/10193884

12997 Hsin-Yueh Chang, Lien-Chen Fu, He-Shin Huang, et al., Combined experimental and theoretical investigation of the pyrene-based hydrazide-hydrazone phenylboronic acid molecules, Dyes Pigments, 219, 111579 (2023) https://www.sciencedirect.com/science/article/pii/S0143720823005053

12998 Zhixuan Zhong, Guanqun Du, Yilin Wang, Jian Jiang, Phase Behaviors of Dialkyldimethylammonium Bromide Bilayers, Langmuir (2023) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.3c01410

12999 Athulya S. Palakkal, Renjith S. Pillai, Unraveling the Role of Fullerene Encapsulation Driven CO2 Capture in Square Pillared Bio-HOF Under Humid Condition by Advanced Molecular Simulation, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/pii/S1383586623015587

13000 Akhtam Amonov, Steve Scheiner, Competition between Binding to Various Sites of Substituted Imidazoliums, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04097

13001 Waqar Ali Zahid, Waqas Akram, Muhammad Fiaz Ahmad, et al., Designing of dimethylfluorene-based hole transport materials for high-performance organic/perovskite solar cells, Solar Energy, 262, 111888 (2023) https://www.sciencedirect.com/science/article/pii/S0038092X23005212 (Multiwfn was not properly cited!)

13002 Hasnain Mehmood, Tashfeen Akhtar, Muhammad Haroon, et al., Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2235871

13003 Zhongyu Wei, Shuo Wang, Qi Xu, et al., Macrophage-Inspired Degradation-Activation System Enables Ultrasensitive Multicolor Detection of Haloacetic Acids via Janus Perovskite Halide Exchange, Anal. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.3c01655

13004 Yan Zhang, Hao Lin, Aixin Yu, et al., Migration mechanism of atrazine in the simulated lake icing process at different freezing temperatures based on density function theory, J. Environ. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1001074223003315

13005 Ruixiang Liu, Chenglin Zhou, Qiuyue Ding, et al., Dual-state emission of D-A-D type benzothiadiazole derivatives for the sensitive detection of amine compounds, Dyes Pigments, 219, 111588 (2023) https://www.sciencedirect.com/science/article/pii/S0143720823005144

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13007 Rongji Zhu, Peiling Dai, Jun Yang, et al., Dual-emissive Iridium(III) Complexes as Phosphorescent Probes with Orthogonal Responses to Analyte Binding and Oxygen Quenching, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202309178

13008 Rui Chen, Kai Xu, Qiuyue Li, et al., Synthesis and characterization of a new chalcone-based nonlinear optical crystal: BBC, J. Mol. Struct., 1293, 136320 (2023) https://www.sciencedirect.com/science/article/pii/S0022286023014102

13009 Xiaochuan Guo, Haoji Han, Yujing Xing, Guangyou Zhang, An oxazole-derived Schiff base as a multifunctional fluorescence sensor towards Al3+ and Ga3+ in different media, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/pii/S0167732223015246

13010 Humera Baig, Amber Iqbal, Alvina Rasool, et al., Synthesis and Photophysical, Electrochemical, and DFT Studies of Piperidyl and Pyrrolidinyl Chalcones, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c02813 (Multiwfn was not properly cited!)

13011 Iman Salahshoori, Majid Namayandeh Jorabchi, Somayeh Ghasemi, et al., Assessing cationic dye adsorption mechanisms on MIL-53 (Al) nanostructured MOF materials using quantum chemical and molecular simulations: Toward environmentally sustainable wastewater treatment, J. Water Proc., 55, 104081 (2023) https://www.sciencedirect.com/science/article/pii/S2214714423006013

13012 Chang Liu, Yue Xu, Haikuan Yuan, et al., Solubility determination, dissolution properties and solid transformation of resmetirom (form A) in heptane and seven alcohols, RSC Adv., 13, 22172 (2023) https://pubs.rsc.org/en/content/articlelanding/2023/RA/D3RA02521G

13013 A. S. Nizovtsev, Optical Spectrum of Tetrafluorosubstituted Zinc Phthalocyanine, J. Struct. Chem., 64, 1228 (2023) https://link.springer.com/article/10.1134/S0022476623070077

13014 Sinuo Geng, Zhangshan Liu, Huihui Li, et al., Donor–Acceptor Molecules with Locked sp3 Carbon Link for Highly Efficient Near Ultraviolet Organic Light-Emitting Diodes, Adv. Opt. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202301344

13015 Mantian Li, Ping Lu, Changshen Ye, et al., Amphiphilic heteropolyacid-based sulfonic acid-functionalised ionic liquids as efficient catalysts for biodiesel production, Fuel, 354, 129269 (2023) https://www.sciencedirect.com/science/article/pii/S0016236123018835

13016 R. V. Rumyantsev, G. S. Zabrodina, M. A. Katkova, et al., Study of Intramolecular Interactions in the Polyoxovanadate Cluster [(SO4) ⊂ V16O42]6–, J. Struct. Chem., 64, 1305 (2023) https://link.springer.com/article/10.1134/S0022476623070144

13017 Andrey S. Smirnov, Eugene A. Katlenok, Alexander S. Mikherdov, et al., Halogen Bonding Involving Isomeric Isocyanide/Nitrile Groups, Preprints (2023) https://www.preprints.org/manuscript/202307.1937/download/final_file

13018 Shibo Zhang, Hongjin Wu, Li’ao Gao, et al., Atmospheric oxidation of (E)-β-farnesene initiated by hydroxyl radical: New formation mechanism of HOMs, J. Environ. Chem. Eng., 11, 110654 (2023) https://www.sciencedirect.com/science/article/pii/S2213343723013933

13019 Fulin Mao, Weizhong Shi, Hongkun Zhao, et al., Equilibrium solubility, solvation and dissolution thermodynamics, and density functional theory study of albendazole in solutions of acetone/methanol/isopropanol + water, J. Chem. Thermodyn. (2023) https://www.sciencedirect.com/science/article/pii/S0021961423001350

13020 Shuangshuang Ji, Jianfeng Sheng, Shang Gao, et al., Mechanism of photocatalyzed imine conversion: a relayed process of sequential energy transfer, single electron transfer and proton transfer, Org. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qo/d3qo01020a/

13021 Diksha Pandey, Amol Verma, Sivaranjana Reddy Vennapusa, Tunable ESIPT pathways in 3-hydroxychromone derivatives, J. Photochem. Photobiol. A, 445, 115039 (2023) https://www.sciencedirect.com/science/article/pii/S101060302300504X

13022 Jinfeng Li, Zhi-Hu Bai, Lan Luo, Bing Yin, Unveiling the correlation between catalytic efficiency and acidity of metal-free catalyst in hydrogenation reaction. A theoretical case study of hydrogenation of ethene catalyzed by superacid arising from superhalogen, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp03147k/

13023 Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, et al., Computational Manifestation of Nitro-Substituted Tris(triazole): Understanding the Impact of Isomerism on Performance-Stability Parameters, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c03483
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13024 Guo Chen, Caoping Niu, Wenming Xia, et al., Route to Stabilize Cubic Gauche Polynitrogen to Ambient Conditions via Surface Saturation by Hydrogen, Chin. Phys. Lett., 40, 086102 (2023) https://cpl.iphy.ac.cn/10.1088/0256-307X/40/8/086102

13025 D. A. Cherepanov, G. E. Milanovsky, V. A. Nadtochenko, A. Yu. Semenov, Energy Barrier of Photoinduced Charge Separation in the Reaction Centers of Photosystems I and II, Russ. J. Phys. Chem. B, 17, 594 (2023) https://link.springer.com/article/10.1134/S1990793123030193

13026 Yan Shen, Hongtao Duan, Lu Yuan, et al., Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis, Mol. Diversity (2023) https://link.springer.com/article/10.1007/s11030-023-10698-4 (Multiwfn was not properly cited!)

13027 Xiaoyu Li, Mingkai Yan, Xinyu Wu, et al., Construction and Application of Biobased PDES Ionic Gels with a Soft–Hard Segment, ACS Appl. Polym. Mater. (2023) https://pubs.acs.org/doi/abs/10.1021/acsapm.3c00913 (Multiwfn was not properly cited!)

13028 L. Li, C.-Y. Ma, Z.-F. Hu, et al., Synthesis, Crystal Structure, Fluorescence Property, and Theoretical Investigation of Counteranion-Introduced Ni(II) Complex with Pyridine-Appended Half-Salamo-Like Ligand, Russ. J. Inorg. Chem. (2023) https://link.springer.com/article/10.1134/S0036023623601198

13029 Biyu Sun, Xin Ren, Jing Li, Jianing Chen, Fluorescent Origin and Chiral Nature of Möbius Carbon Nanobelts, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c03111

13030 Yuyao Yang, Jingsong Liu, Ran-ran Feng, et al., C≡N Stretching Frequency as a Convenient Reporter of Charge Separation in Molecular Systems, J. Phys. Chem. B (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.3c02707

13031 Zhuangzhuang Zhang, Haiqian Zhao, Zhonghua Wang, et al., Strategies for promoting the degradation of phenol by electro-Fenton: Simultaneously promoting the generation and utilization of H2O2, Environ. Res. (2023) https://www.sciencedirect.com/science/article/pii/S0013935123015980 (Multiwfn was not properly cited!)

13032 Yu Chen, Hao Jiang, Qilong Peng, et al., Successively separating C3H6 and C2H4 from C2H4/C2H6/C3H6/C3H8 mixture in tandem fixed beds involving two zeolites LTA well-regulated via low transition-metal doping, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/pii/S1385894723038822 (Multiwfn was not properly cited!)

13033 Lei Zhang, Rui Sun, Zhuozhi Wang, Mengfan Yuan, Experimental and DFT research for the effects of sodium on the heterogeneous reaction between NO and semichar derived from O2/CO2 pretreatments, E3S Web of Conferences, 01004 (2023) https://www.e3s-conferences.org/articles/e3sconf/pdf/2023/43/e3sconf_icemee2023_01004.pdf

13034 Omar H. Abd-Elkader, Mahmoud A.S. Sakr, Mohamed A. Saad, et al., Electronic and gas sensing properties of ultrathin TiO2 quantum dots: A first-principles study, Results Phys., 52, 106804 (2023) https://www.sciencedirect.com/science/article/pii/S2211379723005971

13035 Hanwen Ge, Yaoze Liu, Baoping Zhu, et al., Machine learning prediction of delignification and lignin structure regulation of deep eutectic solvents pretreatment processes, Ind. Crops Prod., 203, 117138 (2023) https://www.sciencedirect.com/science/article/pii/S0926669023009032

13036 Muhammad Khalid, Rabia Maqsood, Iqra Shafiq, et al., Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour, Arab. J. Sci. Eng. (2023) https://link.springer.com/article/10.1007/s13369-023-08136-6

13037 Tong Meng, Zhen Zhao, Guangyong Li, et al., Molecular Dynamics Study of Silica Nanoparticles and CO2-Switchable Surfactants at an Oil–Water Interface, Langmuir (2023) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.3c00949

13038 Ya-Nan Yuan, Gao-Jie Yan, Zi-Xuan Wang, et al., Inclusion Complexes of Metastable-State Photoacid with High Acidity and Chemical Stability, ChemPhotoChem (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cptc.202300141

13039 Yao Jie, Wei Zhang, Jing-Yi Guo, et al., Quantifying the Electronic Effect of C4 and C4' Positions of Bipyridine Ligand on Pd(II)/Rh(I)-Catalyzed Conjugate Addition Reaction: A DFT Study, Eur. J. Org. Chem. (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202300449

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13041 Qiuran Wang, Michael R. Gau, Brian C. Manor, et al., Metallophilic and Inter-Ligand Interactions in Diargentous Compounds Bound by a Geometrically Flexible Macrocycle, Eur. J. Inorg. Chem. (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202300335

13042 Ankur Kumar, Siddhartha K. Purkayastha, Ankur K. Guha, et al., Designing Nanoarchitecture of NiCu Dealloyed Nanoparticles on Hierarchical Co Nanosheets for Alkaline Overall Water Splitting at Low Cell Voltage, ACS Catal., 13, 10615 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c02096

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13045 Jiabao Hu, Shunping Shi, Xia Li, et al., Reaction mechanism of ZrAln (n=1-4) clusters and water molecules: A density functional theory study, Mater. Today Commun. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2352492823014915

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13047 Mei Yang, Kean Chen, Hui Li, et al., Molecular Adsorption-Induced Interfacial Solvation Regulation to Stabilize Graphite Anode in Ethylene Carbonate-Free Electrolytes, Adv. Funct. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202306828

13048 Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties, J. Mol. Graph. Model., 125, 108580 (2023) https://www.sciencedirect.com/science/article/abs/pii/S109332632300178X

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13050 Paras, C. N. Ramachandran, Tuning of the Singlet–Triplet Energy Gap of Donor-Linker-Acceptor Based Thermally Activated Delayed Fluorescent Emitters, J. Fluores. (2023) https://link.springer.com/article/10.1007/s10895-023-03365-2

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13053 V.S. Jeba Reeda Research Scholar, V. Bena Jothy, Mohd Asif, et al., Synthesis, functional group analysis (experimental and theoretical), Solvent –Solute interactions, structural insights of (E)-3-(4-chloro-3-(trifluoromethyl) phenyl) imino) indolin-2-one - In-vitro Antimicrobial activity, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S002228602301400X

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13056 M. Lawrence, P. Rajesh, Ahmad Irfan, S. Muthu, Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of 2-Bromo-1H-imidazole-4,5-dicarbonitrile, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223015490

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13061 Jie-Yu Yue, Li-Ping Song, Yan-Fei Fan, et al., Thiophene-Containing Covalent Organic Frameworks for Overall Photocatalytic H2O2 Synthesis in Water and Seawater, Angew. Chem. Int. Ed. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202309624

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13065 Nargish Sultana, Ankur Kanti Guha, Re-establishing the Lost Covalency of the Inverted Bond in [1.1.1]Propellane, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202302714

13066 Xiu-Min Liu, Deng-Xue Ma, Xue-Hai Ju, Solvent-regulated fluorimetric differentiation of Al3+ and Zn2+ using a dual functional sensor based on the photo-induced electron transfer and intramolecular proton transfer mechanism, MRS Commun. (2023) https://link.springer.com/article/10.1557/s43579-023-00404-8

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13069 Amlan J. Kalita, Ankur K. Guha, Nature of Chemical Bond in BeF− Anion: A Charge Shift Bond From Electron Density Signatures, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202302236

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13071 Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M Oliva, Theoretical study of the reaction of borata derivatives of benzene, anthracene and pentacene with CO2, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/Content/ArticleLanding/2023/CP/D3CP02516K

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13079 Azar Gharebaghi, Abbas Heshmati Jannat Magham, Leila Hokmabadi, The methylene blue and phenol red photocatalytic degradation study by cyclodextrin-ZnO nanostructures, ResearchSquare (2023) https://doi.org/10.21203/rs.3.rs-3204079/v1

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13083 Rodrigo Borges da Silva, Felipe Lange Coelho, Henrique de Castro Silva Junior, et al., Organosulfur and Organoselenium Functionalized Benzimidazo[1,2-a]quinolines: From Experimental and Theoretical Photophysics to All-Solution-Processed OLEDs, J. Fluores. (2023) https://link.springer.com/article/10.1007/s10895-023-03358-1

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13146 Xianpeng Zhang, Shuang Shen, Xinling Liu, et al., Zn2+-Induced aggregation of a water-soluble iridium complex enhances aggregation-induced emission for intracellular Zn2+ imaging, Sens. Actuat. B, 394, 134457 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925400523011723

13147 Design, Synthesis and Characterization of Ferrocene Containing Aromatic Foldamers & Synthesis and Study of Novel Indole Based Chalcones for Anti-cancer Activities, dissertation of Université catholique de Louvain (2023) https://dial.uclouvain.be/pr/boreal/object/boreal%3A263406/datastream/PDF_01/view

13148 Vinicus Matos, Ana Julia Zimmermann Londero, Maximilian Roca Jungfer, et al., The Unique Ambiphilicity of Tellurium in the [MesitylTe(I)(I2)(I3)]- Anion, Eur. J. Inorg. Chem. 2023, e202300478, https://doi.org/10.1002/ejic.202300478

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13150 Praveen K. Selvakumar, Jacob W. Martin, Mauricio D. Lorenzo, et al., Role of π-Radical Localization on Thermally Stable Cross-Links Between Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c03769

13151 Farrah Cañavera-Buelvas, María Ospina-Castro, Néstor Cubillán, Insights into Unconventional Intramolecular CH⋅⋅⋅CO Interaction in Os3(CO)9(μ-H)2(μ3-η1: η1: η2-C16H8) Crystal: A QTAIM, NCI, and NBO Exploration, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202300974

13152 Tengfei Ren, Changpei Ouyang, Zuoyong Zhou, et al., Mn-doped Carbon-Al2SiO5 Fibers Enable Catalytic Ozonation for Wastewater Treatment: Interface Modulation and Mass Transfer Enhancement, J. Hazard. Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S030438942301590X (Multiwfn was not properly cited!)

13153 Tianbao Hu, Chen Zhao, Yan Zhang, et al., Enantioconvergent construction of stereogenic silicon via Lewis base-catalyzed dynamic kinetic silyletherification of racemic chlorosilanes, Nat. Commun., 14, 4900 (2023) https://www.nature.com/articles/s41467-023-40558-6 (Multiwfn was not properly cited!)

13154 Xiaojiao Gu, Peng Jin, Alkali-metal coating: an effective method to inject electrons into cage molecules, and achieve direct metal-metal bonds and spherical aromaticity for endohedral metallofullerenes, Inorg. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlehtml/2023/qi/d3qi01238g

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13157 Mariam K. Al-Khafaji, Ahmed Al-Yasari, Adnan I. Mohammed, A Theoretical Molecular Design of Acridine/Anthracene-Polyoxometalate Hybrid Materials for Enhanced Dye-Sensitized Solar Cells Performance, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202302230

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13160 Muhammad Khalid, Iqra Shafiq, Suvash Chandra Ojha, et al., Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior, J. Photochem. Photobiol. A, 445, 115091 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1010603023005567

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13163 Faraz Ghous, Sonam Rai, Saurabh Kumar, Monisha Banerjee, Abha Bishnoi, Synthesis, in-Silico investigations, molecular docking, ADMET, and anti-lung cancer activity studies of 1,2,4,5-tetraazaspiro [5.5] undecane-3-thione, Chem. Phys. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0301010423002355

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13166 Li Tong, Lu-Lu Gan, Hai-Wei Zhang, et al., Synthesis, structure, theoretical studies, and properties of dinuclear Cu(II) and novel trinuclear Co(II) complexes with a more flexible 3-MeOsalamo-like ligand, J. Mol. Struct., 1294, 136465 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023015557

13167 Transformation of organic afterglow mechanism from room-temperature phosphorescence to thermally-activated delayed fluorescence in intramolecular charge transfer systems, Dyes Pigments (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720823005697 (Multiwfn was not properly cited!)

13168 Depeng Li, Qingqing, Xiaoyun Hu, et al., Reversible and irreversible stimuli-responsive chromism of a square-planar platinum(II) salt, RSC Adv., 13, 24878 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra03554a

13169 Dona Benny, Johanan Christian Prasana, Jamal M. Khaled, et al., Experimental, Computational investigations and biological evaluation on 1-(3-Acetamidophenyl)-5-mercaptotetrazole- Cytotoxicity MTT assay, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223017087

13170 Bo Li, Tiejun Xiao, Feng Long Gu, et al., Torsion Angles between Donor and Acceptor Moieties as a Descriptor for Designing Nonlinear Optics and Thermally Activated Delayed Fluorescence Materials, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04617

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13172 Elambalassery G. Jayasree, Chinthu Sukumar, et al., Strained thiacyclophanes: Reducing properties and gauge of transannular interactions, J. Mol. Graph. Model., 125, 108607 (2023) https://www.sciencedirect.com/science/article/abs/pii/S109332632300205X

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13401 Fangning Ren, Fang Liu, Data-Driven Insights into the Fluorescence of Asphaltene Aggregates Using Extended Frenkel Exciton Model, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/64fb3b12b6ab98a41c15d844

13402 Yongfei Ma, Xi Chen, Jiayi Tang, et al., An in-situ electrogenerated persulfate and its activation by functionalized sludge biochar for efficient degradation of sulfamethoxazole, J. Clean. Prod., 423, 138768 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0959652623029268

13403 Daqing Zhang, Changting Wei, Xiansheng Li, et al., Highly Solvent Resistant Small-Molecule Hole-Transporting Materials for Efficient Perovskite Quantum Dot Light-Emitting Diodes, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.3c08691

13404 Xiangze Meng, Guangxuan Jin, Rui Yang, A quantum chemical and molecular dynamics simulation study on photo-oxidative aging of polyethylene: Mechanism and differences between crystalline and amorphous phases, Polym. Degrad. Stab., 217, 110536 (2023) https://www.sciencedirect.com/science/article/pii/S0141391023002860

13405 Zehua Bai, Beibei Wang, Jingjing Bian, et al., Antibacterial and osteogenic activities of thiolated and aminated yttria-stabilized tetragonal zirconia polycrystal with tolerance to low temperature degradation, Ceram. Int. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0272884223027396

13406 Jingang He, Yunxiang Dai, Jinfeng Zhong, et al., Difference in the complexation of cholesterol with β-cyclodextrin derivatives: A combined theoretical and experimental study, Food Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0308814623020770

13407 Qilei Liu, Sheng Xiang, Jian Du, et al., Improved Prediction of Reaction Kinetics for Amine Absorbent-based Carbon Capture using Reactive Site-based Transition State Conformer Search Method, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/64fe6bd899918fe537bad226

13408 YaMing Li, Min Lin, Mi Tian, et al., DFT computational and spectroscopic studies on andrographolide from different solvent effect, J. Mol. Liq., 390, 123059 (2023) https://www.sciencedirect.com/science/article/pii/S0167732223018652

13409 Daniel Komisarek, Fulya Demirbas, Takin Haj Hassani Sohi, et al., Polymorphism and Multi-Component Crystal Formation of GABA and Gabapentin, Pharmaceutics, 15, 2299 (2023) https://doi.org/10.3390/pharmaceutics15092299

13410 Weicheng Xu, Jinzhi Liang, Jianghong Li, et al., Biochar encapsulated metal nanoflowers for high efficient degradation of metronidazole via peroxymonosulfate activation, Sep. Purif. Technol., 328, 125081 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1383586623019895 (Multiwfn was not properly cited!)

13411 Anil Kumar Behera, Preeti Nanda Sahu, Ganesh Chandra Sahu, Anik Sen, A Quantum Chemical Study: Thoughtful Exploration for Optimal Donors in Y-Type Dual Donor-Based Dye Sensitizers, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp03899h/

13412 Carlos V. Santos Jr., Shirlene A. Monteiro, Amanda S. C. Soares, et al., Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04504

13413 Saeed Ahmed, Iram Irshad, Saima Nazir, et al., Designing of banana shaped chromophores via molecular engineering of terminal groups to probe photovoltaic behavior of organic solar cell materials, Sci. Rep., 13, 15064 (2023) https://www.nature.com/articles/s41598-023-39496-6

13414 Xiaotian Zhao, YaMing Li, Shibo Lin, et al., DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical, BMC Chem., 17, 111 (2023) https://bmcchem.biomedcentral.com/articles/10.1186/s13065-023-01027-9

13415 Shamsa Bibi, Gulzaib Basharat, Shafiq -ur-Rehman, et al., Solvent impact on the photochemical properties of anticancer drug PLX4720; a computational study, Inorg. Chem. Commun., 157, 111424 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1387700323010365 (Multiwfn was not properly cited!)

13416 Mengxin Guo, Yi Han, Hongcheng Gao, et al., Red mud-based biochar activated peroxydisulfate under visible light for tetracycline removal: Synergistic effect of FeAl2O4 photocatalysis, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/abs/pii/S138358662301986X (Multiwfn was not properly cited!)

13417 Zhaoxiong Wang, Youqiang Yin, Ergang Yao, et al., Theoretical study of novel oxazine energetic compounds: enthalpy of formation, detonation performance, and sensitivity, Comput. Theor. Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23003080

13418 Muhammad Awais Afzal, Muhammad Usman Khan, Muhammad Usman Alvi, et al., Exploring novel naphthalene-fused octacyclic core-based non-fullerene acceptor materials with augmented optoelectronic attributes for stable and efficient solar cells, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023017362

13419 Fatemeh Salami, Jian-Bin Lin, Bing Chen, et al., Capture and characterization of elusive cyclo-di-BADGE, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj03542e/

13420 Yongsheng Yang, Chenghua Zhang, Xingcan Qian, et al., Computational Study on the Mechanisms of Inhibition of SARS-CoV-2 Mpro by Aldehyde Warhead Based on DFT, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp03394e/

13421 Puspendu Middya, Rosa M. Gomila, Antonio Frontera, Shouvik Chattopadhyay, Host–guest interactions in the solid state structure of a zinc(II) compound with a protonated diamine and DFT study, Inorg. Chem. Commun. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1387700323010481

13422 Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik, Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties, Comput. Mol. Biosci., 13, 35 (2023) https://www.scirp.org/journal/paperinformation.aspx?paperid=127639

13423 Yuye Pan, Insights of the pH-dependent emission of carbon dots: a density functional theory study, J. Phys., 2587, 012045 (2023) https://doi.org/10.1088/1742-6596/2587/1/012045

13424 Yin Tian, Yuyu Fang, Mei-Mei Li, et al., The influence of proton-donor solvent on [4+2] benzannulation reaction of dienal with tertiary enaminone, Comput. Theor. Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23003122

13425 Bartłomiej Pigulski, Klaudia Misiak, Patrycja Męcik, Sławomir Szafert, Cycloaddition – Retro-Electrocyclization Click Reaction of Amine End-Capped Oligoynes with Tetracyanoethylene, Chem. Eur. J. (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202302725

13426 Suocheng Chi, Yingzhe Yu, Minhua Zhang, Theoretical Insights into Midchain Radicals and Branching Characteristics in Solution Copolymerization of Ethylene and Vinyl Acetate, J. Phys. Chem. B (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.3c04570

13427 Zu-Jia Lu, Yong Hu, Wen-Shuai Dong, et al., From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c04039

13428 Kainat, Sana Gul, Qaisar Ali, et al., Theoretical Modeling of B12N12 Nanocage for the Effective Removal of Paracetamol from Drinking Water, Computation, 11, 183 (2023) https://doi.org/10.3390/computation11090183

13429 Lan Ma, Yuting Wu, Junqiao Zhou, et al., Multispectral method combined with molecular modelling to investigate the binding mechanisms of DBP and DIBP on pepsin, J. Mol.Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223018962 (Multiwfn was not properly cited!)

13430 Sami Ullah, Waqas Akram, Nabeel Shahzad, et al., “Novel 2-D Phosphorene-Based Drug Delivery System for Anti-HIV Zidovudine Drug to Enhance the Therapeutic Effects: A First-Principles Based Study”, Comput. Theor. Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23003134 (Multiwfn was not properly cited!)

13431 Bingchun Wang, Xinyi Zhang, Taotao Li, Miaogen Chen, Stability Trend Analysis of Light Lanthanide Complexes with a Fluorophenyl-dipicolinamide: A Quantum Chemical Study, ResearchSquare (2023) https://doi.org/10.21203/rs.3.rs-3298524/v1

13432 Jiahui Zhou, Shu Wang, Investigation of manganese-iron oxide nanocomposite immobilized on powdered activated carbon as an efficient activator of peroxymonosulfate for antibiotics degradation: Conjunction of adsorption, radical and nonradical processes, Environ. Res., 238, 117150 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0013935123019540

13433 Xiujuan Wang, Jiayi Li, Juncheng Lei, et al., Fluorination effects probed in 4-fluoroacetophenone and its monohydrate, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp01578e/

13434 Yingying Zhang, Xiaoci Cui, Xin Wang, et al., Biomass-based indole derived fluorescence sensor composited with cellulose paper: Detection of picric acid in food and environment samples, Int. J. Biol. Macromol. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0141813023038606 (Multiwfn was not properly cited!)

13435 Yan Gao, Jie Lu, Qiuyan Liao, et al., Thermal annealing promoted room temperature phosphorescence: motion models and internal mechanism, Nat. Sci. Rev., nwad239 (2023) https://academic.oup.com/nsr/advance-article/doi/10.1093/nsr/nwad239/7275166

13436 Pratik Dey, Anowar Hossain, Saikat Kumar Seth, et al., On the importance of unconventional Cu⋯π interaction in tetrachloro-bis(1,10-phenanthroline)-dicopper(II) complex: Insights from experiment and theory, J. Mol. Struct., 1295, 136642 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023017325

13437 Zu-Jia Lu, Yong Hu, Wen-Shuai Dong, et al., From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c04039

13438 Shiqin Sun, Yanshun Li, Ruixiang Sun, et al., Tailoring Zn-based diacidic functionalization of Deep eutectic solvent Catalyst: Green and efficient synthesis of ε-Caprolactam under mild conditions, Fuel, 357, 129777 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0016236123023918 (Multiwfn was not properly cited!)

13439 Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Theoretical investigations on structural, spectral, NBO, NLO and topology exploration (AIM, ELF, LOL, RDG) of piperazine-2,5-dione oxalic acid monohydrate, J. Mol. Struct., 1295, 136653 (2023) https://www.sciencedirect.com/science/article/abs/pii/S002228602301743X

13440 Haobam Kisan Singh, Upasana Nath, NIHARIKA KEOT, Manabendra Sarma, Exploring π-π Interactions and Electron Transport in Complexes Involving Hexacationic Host and PAH Guest: A Promising Avenue for Molecular Devices, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp03389a/

13441 Peiyuan Zuo, Junhao Jiang, Ruoqi Wang, et al., Poly(ether imide) Nanocomposites with BaTiO3@TiO2@SiO2 or BaTiO3@SiO2@TiO2 Fillers Improve Energy Storage Capacity and Dielectric Thermal Stability, ACS Appl. Nano Mater. (2023) https://pubs.acs.org/doi/abs/10.1021/acsanm.3c03648 (Multiwfn was not properly cited!)

13442 Meng Li, Xinjie Wan, Chunying Rong, et al., Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp02982d/

13443 Chunlei Li, Shumin Wu, Peng Wang, et al., Perception of Insight in the Formation of Solid Electrolyte Interphase, Electrochim. Acta (2023) https://www.sciencedirect.com/science/article/abs/pii/S0013468623013610

13444 Shichao Sun, Fengxiang Zhou, Feifei Pan, et al., Hydrazine Hydrate-Initiated GO/PAN Composite Fiber Cyclization Reaction to Achieve Chemical Stabilization of PAN, ACS Sustainable Chem. Eng. (2023) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.3c03476

13445 Yuan Li, Xin Yao, Soham Samanta, et al., A cyclic deep-red bis-squaraine molecular scaffold for improving random laser performance, Dyes Pigments (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720823006265

13446 Fangyuan Cheng, Meilian Cao, Qing Li, et al., Electrolyte Salts for Sodium-Ion Batteries: NaPF6 or NaClO4? ACS Nano (2023) https://pubs.acs.org/doi/abs/10.1021/acsnano.3c07474 (Multiwfn was not properly cited!)

13447 Jingwei Meng, Teng Fei, Jinxiong Cai, et al., Energetic Bi-diazole 'Transformers' toward High Energy Thermostable Energetic Compounds, Mater. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qm/d3qm00724c/

13448 Chang Liu, Han Chen, Lu Feng, et al., Theoretical insights into photo-induced behavior for 3-(1H-phenanthro[9,10-d]imidazol-2-yl)-9-phenyl-9H-carbazol-4-ol fluorophore: Solvation effects, J. Phys. Org. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4566

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13450 T. Kaviya, P. Rajkumar, N. Elangovan, et al., Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib, Chem. Phys. Impact (2023) https://www.sciencedirect.com/science/article/pii/S2667022423001548

13451 Poonam Bhadoria, V. Ramanathan, Combined FTIR/Raman spectroscopic studies and ab initio electronic structure calculations of Dithiothreitol, Spectrochim. Acta A, 304, 123399 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1386142523010843

13452 Zhiling Liu, Yonghong Yan, Yufeng Yang, Coordination-induced bond weakening in NiC3: An experimental and theoretical investigation, J. Chem. Phys., 159, 114304 (2023) https://pubs.aip.org/aip/jcp/article-abstract/159/11/114304/2911562/Coordination-induced-bond-weakening-in-NiC3-An

13453 Li Wan, Hang Zhang, Mengfei Qu, et al., Polyanion-induced single zinc-ion gel polymer electrolytes for wide-temperature and interfacial stable zinc-ion hybrid capacitors, Energy Storage Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2405829723003604

13454 Mengmeng Zhang, Zhilin Xi, Zhensen Gong, Yubo Dong, Reaction Mechanism of Nitrogen-Containing Heterocyclic Compounds Affecting Coal Spontaneous Combustion, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c05088 (Multiwfn was not properly cited!)

13455 Guilherme Ferreira Martins, Thiago Sampaio Castro, Daví Alexsandro Cardoso Ferreira, Theoretical investigation of anion perfluorocubane, J. Mol. Model., 29, 319 (2023) https://link.springer.com/article/10.1007/s00894-023-05725-y

13456 Boan Tang, Jingxiang Zhong, Shutao Wang, et al., A supramolecular self-assembly material based on cucurbituril and cationic TPE as ultra-sensitive probe of energetic pentazolate salts, Def. Technol. (2023) https://www.sciencedirect.com/science/article/pii/S2214914723002519 (Multiwfn was not properly cited!)

13457 Guilherme Ferreira Martins, Thiago Sampaio Castro, Daví Alexsandro Cardoso Ferreira, Free radical formation via BDE-209 thermolysis in the precalciner of a cement kiln: Simulation and DFT study, Sci. Total Environ. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0048969723057728

13458 Gan Cheng, Yujie Peng, Yang Lu, Mengni Zhang, Adsorption of Multi-Collector on Long-Flame Coal Surface via Density Functional Theory Calculation and Molecular Dynamics Simulation, Processes, 11, 2775 (2023) https://doi.org/10.3390/pr11092775

13459 Özge Bağlayan, Cemal Parlak, Özgür Alver, An insight into the interaction of silicon decorated fullerene and single walled carbon nanotube towards umifenovir: DFT, QTAIM and molecular docking studies, Diamond Relat. Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925963523007288

13460 Tapas Patel, Raviraj Pansuriya, Sanjay Mehra, et al., Photo and Temperature Responsive Novel Surface Active Ionic Liquid-Based Polymeric Hydrogel, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223019050 (Multiwfn was not properly cited!)

13461 Long Chen, Xun Tang, Ruihong Liu, et al., Double-locked narrowband hybrid locally-excited and charge-transfer emitter exhibiting amplified spontaneous emission, The Innovation Materials, 1, 100026 (2023) https://doi.org/10.59717/j.xinn-mater.2023.100026 (Multiwfn was not properly cited!)

13462 Elham Ezzatzadeh, Marziyeh Mohammadi, Mehdi Ghambarian, Zinatossadat Hossaini, Green synthesis and theoretical study of new 1,3,4-oxadiazoles: Application of Cu/Fe3O4@MWCNT magnetic nanocomposites, Appl. Organomet. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.7252

13463 Xiangze Meng, Yan Ye, Rui Yang, Computational and Experimental Study on the Mechanism of CO2 Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments, Macromol. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.3c01649

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13465 Sehrish Sarfaraz, Muhammad Yar, Muhammad Umair Ashraf, Khurshid Ayub, Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction: Kinetic and thermodynamic aspects, Mater. Sci. Semicond. Proc., 168, 107840 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1369800123005334

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13467 Lincai Peng, Weipeng Song, Junhua Zhang, et al., Solvent-promoted selective hydroxymethylation of biomass-derived furan compounds, ResearchSquare (2023) https://doi.org/10.21203/rs.3.rs-3266097/v1 (Multiwfn was not properly cited!)

13468 B. Aysha Rifana, Johanan Christian Prasana, Naiyf S. Alharbi, et al., Solvent role in electronic energies, Experimental Vibrational studies, Surface and biological analysis of Ethyl Gallate: In-vitro Cytotoxicity assay, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223019116

13469 Xiaopei Wang, Xiaobo Cai, Li Chen, et al., Prediction of Cosolvent Effect on Solvation Free Energies and Analysis of Intermolecular Forces of Tizanidine Hydrochloride in Ethyl acetate + Methanol / Ethanol Mixtures, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223019256 (Multiwfn was not properly cited!)

13470 Ibrahim Waziri, Hlonepho M. Masena, Tunde L. Yusuf, et al., Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(II), Ni(II), Cu(II), and Zn(II) complexes, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlehtml/2023/nj/d3nj02910g

13471 Qi Zhang, Jun Li, Benchmark computational investigations for the basic model of the salt-water complex: NaCl(H2O) and its anion NaCl(H2O)−, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp03421f/

13472 Fan Zhou, Lin Gao, Shunyan Cui, et al., Exploring the potential of magnetic persimmon tannins-based bio-adsorbent for Cd (II) ions removal from water: Experiment and DFT study, J. Water. Proc. Eng., 56, 104283 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2214714423008036 (Multiwfn was not properly cited!)

13473 Abdelmadjid Benmohammed, Merzouk Saidj, Ahmed Djafri, et al., Insight into (Z)-Ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate in-silico anti-SARS-CoV-2 performance: Synthesis, structural-spectral characterizations and DFT computations, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023017866

13474 Zhengyi Zhang, Hua Fang, Regulating fluorescent properties and ESIPT behavior of novel flavone-based fluorophore by replacing oxygen atom in proton donor/acceptor with sulfur atom: A TD-DFT study, J. Lumin., 265, 120209 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022231323005422

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13477 Ricardo Alfredo Luna Mora, Francisco Barrera-Téllez, Karina Martínez-Mayorga, et al., Synthesis of bisindolyl diphenylene from its ketone derivatives by infrared irradiation supported on a natural clay, Can. J. Chem. (2023) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2021-0288

13478 Jiaju Shi, Wenjie Tao, Yusheng Zhou, Guodong Liang, Efficient room-temperature phosphorescence with tunable lifetime through light modulation from flexible polymer films, Chem. Eng. J., 475, 146178 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723049094

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13480 Emmanuel U. Ejiofor, Richard U. Ukpanukpong, Ernest C. Agwamba, et al., Reactivity and Structural Investigation of Tetrahydroneoprzewaquinone A as an Anti-Inflammatory Agent: An Experimental and Molecular Modeling Perspective, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2257842

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13482 Jin Wang, Xiaoqin Yang, Leilei Shen, et al., A new turn-on fluorescent probe for fast detection of diabetic biomarker beta-hydroxybutyrate in vitro, Spectrochim. Acta A, 304, 123437 (2024) https://www.sciencedirect.com/science/article/abs/pii/S1386142523011228

13483 Zixuan Xue, Pengrui Zhang, Qian Zhang, et al., Lithium isotope Separation by precipitation method coupled with solvent extraction with 1-Hydroxy-4-(p-toluidino) anthraquinone, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223019372

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13485 Mahmoud A. S. Sakr, Mohamed A. Saad, Hazem Abdelsalam, et al., Electronic and optical properties of chemically modified 2D GaAs nanoribbons, Sci. Rep., 13, 15535 (2023) https://www.nature.com/articles/s41598-023-42855-y

13486 Xiaodan Zhu, Jiguang Li, Baiyi Zu, et al., Large-molecular-weight PVP-functionalized stacked upconversion nanoplates for high-performance individual marking, Cell. Rep. Phys. Sci., 4, 101572 (2023) https://www.sciencedirect.com/science/article/pii/S2666386423003806?via%3Dihub

13487 Tanmay Sarkar, Reyno R. S., Keerthana S., Goreti Rajendar, Carbon Bond Catalysis: Dialkyl Sulfates, Alkyl Sulfonates and Alkyl Hal-ides as Catalysts in Acetal Forming and Related Reactions, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/6508286499918fe53729ef61

13488 Yinwu Li, Huayu Liang, Yubang Liu, et al., Unraveling the Role of Silyl and Silane in Si–Ni Catalysts for Hydrogenation, ACS Catal., 13, 13008 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c03329

13489 Javedkhan Pathan, Sana Quraishi, Sourav Das, et al., Exploring Benzene Ru(II) Complexes of 2-Subsitituted Quinoline/Napthyridine Ligands: Synthesis, Biomacromolecular Binding and DFT Investigations, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023017805

13490 Hero Khan Pathan, Ghazala Khanum, Rabia Javed, et al., Quantum Computational, Spectroscopic Characterization, Hirshfeld Analysis & Molecular docking Studies on p-Toluenesulfonic Acid (p-TSA) or Tosylic Acid, Chem. Phys. Impact (2023) https://www.sciencedirect.com/science/article/pii/S2667022423001597 (Multiwfn was not properly cited!)

13491 Zhen Wu, Leping Xiao, Ruoyu Xu, et al., UV-Light-Induced Morphological Transformation of Spiropyran Assemblies from Irregular Sheet-like Structures to Nanospheres, Langmuir (2023) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.3c01535

13492 Xin Wen, Xiaonan Xing, Wen-Zhen Zhang, et al., DFT Studies on the Effect of Additives on Stereoselectivity in the Polymerization of Styrene Catalyzed by Rare Earth Metal Complexes, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj02625f/

13493 Zhaofeng Dai, Bohan Shao, Qicheng Chen, et al., Synergistic Advancement of Molecular Design and Dual Encapsulation Technology for High-Performance Room-Temperature Barocaloric Refrigeration Materials, Adv. Funct. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202307822

13494 Nimra Maqsood, Muhammad Ans, Shaimaa A.M. Abdelmohsen, et al., Effect of π-spacers on quinoxaline centered framework toward efficient organic solar cells, Mater. Sci. Semicond. Proc., 168, 107846 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1369800123005395 (Multiwfn was not properly cited!)

13495 Hanlin Gan, Qinglin Jiang, Yuguang Ma, A theoretical study on π-stacking and ferromagnetism of perylene diimide radical anion dimer, Phys. Chem. Chem. Phys., (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp02496b/

13496 Yan Gao, Kai Zhang, Zhou Lu, Xiaojun Wu, Fluorination and Conjugation Engineering Synergistically Enhance the Optoelectronic Properties of Two-Dimensional Hybrid Organic–Inorganic Perovskites, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.3c08415

13497 Chunyan Xiong, Kang Kan, Ziyun Xie, et al., A Green and Efficient Solvent for Simultaneously Leaching Co and Li from Spent Li-Ion Batteries: Dicarboxylated Polyethylene Glycol, ACS Sustainable Chem. Eng. (2023) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.3c02348 (Multiwfn was not properly cited!)

13498 Hao Yu, Peiyuan Tian, Ningxu Han, et al., Nitrogen Atom Induced Contrast Effect on the Mechanofluorochromic Characteristics of Anthracene-Based Acceptor-Donor-Acceptor Fluorescent Molecules, Chem. Asian J. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202300712

13499 Poonam Bhadoria, Venkatnarayan Ramanathan, Sulfur Centered Hydrogen Bonding in Thioglycolic Acid and Its Clusters: A Computational Exploration, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04258

13500 Ziwen Ying, Ruzhen Zhao, Guixuan Wu, et al., A study on the preparation of V2O5 from NH4V3O8 based on thermal decomposition including the thermal decomposition temperature effect, mechanism and kinetics, Chem. Eng. Res. Des. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0263876223005932

13501 Chang Guo, Chao Song, Qi Wang, et al., Effects of Au6 and Au20 Adsorption Sites of Cyromazine–Au Complexes by Raman Spectroscopy and Density Functional Theory, Langmuir (2023) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.3c01654

13502 Gavin A. McCarver, Taner Yildirim, Wei Zhou, Controlling the CO2 Reduction Reaction through Dual-Atom Catalysts Embedded in Expanded Porphyrins: A DFT Study, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/650ce282b927619fe7965923

13503 Jing Wei, Jiayi Li, Zheye Jiang, et al., Improved electrochemical detection of copper ions in nitrogen doped ta-C films for marine corrosive monitoring, Electrochim. Acta, 469, 143250 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0013468623014226

13504 Chen Wang, Weixin Kong, Zhangfeng Dong, et al., Alcohol regulated phase change absorbent for efficient carbon dioxide capture: Mechanism and energy consumption, J. Environ. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1001074223004217

13505 Saba Abidab, Muhammad Khalid, Muhammad Sagirc, et al., Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach, RSC Adv., 13, 28076 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra04858f

13506 Jia-Rui Wu, Gengxin Wu, Dongxia Li, et al., Grinding-induced supramolecular charge-transfer assemblies with switchable vapochromism toward haloalkane isomers, Nat. Commun., 14, 5954 (2023) https://www.nature.com/articles/s41467-023-41713-9

13507 Carlos Pedro G. do Nascimento, Mateus S. M. A. Costa, Jessica M. A. Freire, et al., Degradation of xanthene-based dyes by photoactivated persulfate: experimental and computational studies, Photochem. Photobiol. Sci. (2023) https://link.springer.com/article/10.1007/s43630-023-00480-8

13508 Hajime Hirao, Enhua Zhang, Bidirectional Charge Transfer at the Heme Iron in Reversible and Quasi-irreversible Cytochrome P450 Inhibition, Inorg. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.3c02541

13509 Yunlu Li, Xinzhong Wang, Mei Xue, Touching the density limits of energetic materials by molecular design, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj02968a/

13510 Ping Li, Cefeng Zhou, Wenjing Li, et al., Promoting through-space charge transfer-based TADF via rational alignment of quasi-planar donor and acceptor in solid state, Sci. China Mater. (2023) https://link.springer.com/article/10.1007/s40843-023-2563-2

13511 Lei Xu, Yan Gao, Zi-Heng Feng, et al., Insight into Understanding the Inverse Isotope Effect in a One-Dimensional Spin-Peierls-Type Molecular Solid, J. Phys. Chem. C (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c05397

13512 Chao Qin, Lei Xiang, Yi-Ze Wang, et al., Binding interaction of environmental DNA with typical emerging perfluoroalkyl acids and its impact on bioavailability, Sci. Total. Environ. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0048969723060199 (Multiwfn was not properly cited!)

13513 Shaofen Yu, Yamin Song, Yuxiang Bu, Xinyu Song, Conjugated Coupler Curvature Enhances Magnetic Spin Coupling in π-Diradicals, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj04147f/

13514 Zhiwei Zeng, Zichang Zhao, Zhaoyang Yin, et al., Assembling Nitroamino and Amino Groups on a Pyrazole-1,3,4-Oxadiazole Framework for the Construction of High-Performance and Insensitive Energetic Materials, Synlett (2023) https://www.thieme-connect.com/products/ejournals/abstract/10.1055/a-2181-0453

13515 Wu-Jingyun Zhou, Xiaoning Yu, Chen Chen, et al., Organocatalytic Asymmetric [4 + 2] Cyclization of Azadienes with Azlactones: Access to Chiral 3-Amino-δ-Lactams Derivatives, J. Org. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c00663 (Multiwfn was not properly cited!)

13516 A. Exlonk Gil, Cacier Z. Hadad, Reaction Mechanism and Effect of Substituent in Direct Bromination of Indoles, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202302032

13517 Xin Ren, Donggang Tao, Shuai Cui, et al., Double-chain conjugated carbonyl polymer cathode for rechargeable magnesium batteries: Constructing active sites for reversible storage of bivalent magnesium cations, Energy Storage Mater., 63, 102992 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2405829723003707

13518 C. Geetha Priya, B.R. Venkatraman, S. Sowrirajan, et al., Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies, Chem. Phys. Impact (2023) https://www.sciencedirect.com/science/article/pii/S2667022423001627

13519 Peng Liu, Rongyu Pan, Bingqing Li, et al., Mild and Efficient Method for the In Situ Preparation of High-Quality MXene Materials Enabled by Hexafluoro Complex Anion Contained Salts Etching, Adv. Funct. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202308532 (Multiwfn was not properly cited!)

13520 Luxi Cao, Yaru Liu, Bei Ma, et al., Discovery of natural multi-targets neuraminidase inhibitor glycosides compounds against influenza A virus through network pharmacology, virtual screening, molecular dynamics simulation, and in vitro experiment, Chem. Biol. Drug Des. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1111/cbdd.14359

13521 Huichao Lu, Qihang Wang, Jiahang Chen, et al., Electrolyte Solvation Regulation Engineering Promotes Li-SPAN Battery without Esters, Energy Storage Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2405829723003720 (Multiwfn was not properly cited!)

13522 Hongbing Shi, Junxian Chen, Shengping Yu, DFT study on adsorption of small gas molecules on Pt-capped armchair and zigzag single-walled carbon nanotubes, Mater. Today Commun., 37, 107200 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2352492823018913

13523 Daoyue Xie, Huinan Che, Juan Chen, Yanhui Ao, Visible-light-driven photocatalytic degradation of a typical UV filter by a novel composite photocatalyst: DFT calculation, degradation pathway, and toxicity evolution, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/abs/pii/S138589472305012X

13524 Jon Uranga, Fabian Rabe von Pappenheim, Kai Tittmann, Ricardo A. Mata, Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes: A Theoretical Study, J. Phys. Chem. B (2023) https://pubs.acs.org/doi/full/10.1021/acs.jpcb.3c03137

13525 Ying-Ru Zheng, Zhi-Lei Chai, Yi-Fan Ding, et al., Exploring the effects of counterions and solvents on binuclear and tetranuclear Cu(II) oligo(N,O-donor) salamo-based complexes, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023018197

13526 Kefan Wang, Shanyu Zhang, Xiao Zhou, et al., Unambiguous discrimination of all 20 proteinogenic amino acids and their modifications by nanopore, Nat. Methods (2023) https://www.nature.com/articles/s41592-023-02021-8

13527 Qingbin Pan, Jing Wang, Hongzhou Chen, et al.,Piezo-photocatalysis of Sr-doped Bi4O5Br2/Bi2MoO6 composite nanofibers to simultaneously remove inorganic and organic contaminants, J. Water. Proc. Eng., 56, 104330 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2214714423008504

13528 Celia Adjal, Vicente Timón, Nabila Guechtouli, et al., The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/full/10.1021/acs.jpca.3c03877

13529 Wanxiang Zhang, Guoxuan Li, Zhengrun Chen, et al., Efficient capture of benzene and its homologues volatile organic compounds with protic [MIM][NTF2] and aprotic [EMIM][NTF2] ionic liquids: Experimental and computational thermodynamics, J. Environ. Chem. Eng., 11, 111124 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2213343723018638

13530 Mengtao Sun, Xijiao Mu, Calculation of Nonlinear Optical Properties, in Computational Simulation in Nanophotonics and Spectroscopy, 79 (2023) https://link.springer.com/chapter/10.1007/978-981-99-4732-4_5

13531 Mengtao Sun, Xijiao Mu, Calculation and Analysis of Electron Transition Spectra, in Computational Simulation in Nanophotonics and Spectroscopy, 49 (2023) https://link.springer.com/chapter/10.1007/978-981-99-4732-4_3

13532 Mengtao Sun, Xijiao Mu, Vibration Spectrum Calculation and Analysis, in Computational Simulation in Nanophotonics and Spectroscopy, 65 (2023) https://link.springer.com/chapter/10.1007/978-981-99-4732-4_4

13533 Sheryl Cherian Parakkal, Riya Datta, S. Muthu, et al., Solvent-solute interaction, Thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2h)-furanone derivatives, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223019918

13534 Meiyi Zhang, Mingzhe Li, Jiaoni Pan, et al., Solvation effect on photophysical properties and ESIPT behaviours for 2-benzooxazol-2-yl-6-thiophen-2-yl-phenol fluorophore: a theoretical study, Mol. Phys. (2023) https://www.tandfonline.com/doi/abs/10.1080/00268976.2023.2262062

13535 Pramod Kumar, Vijay Kumar Bhardwaj, Rituraj Purohit, Highly robust quantum mechanics and umbrella sampling studies on inclusion complexes of curcumin and β-cyclodextrin, Carbohyd. Polym. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0144861723008974

13536 Dorna Bijani, Reza Ghiasi, Sahar Baniyaghoob, A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex, Opt. Quantum Elect., 55, 1074 (2023) https://link.springer.com/article/10.1007/s11082-023-05368-6

13537 Ping Li, Yewen Zhang, Wenjing Li, et al., Achieving narrowband emissions with tunable colors for multiple resonance-thermally activated delayed fluorescence materials: Effect of Boron/Nitrogen number and position, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp03781a/

13538 Mohamed Ismael, Esraa Eladel, Mahmoud Abd El-Daim El-Taher, et al., Structural Design, and Biological Assessment of Co2+, Ni2+, Cu2+and Zn2+ complexes with N-(phenyl)-2-imino-2H-chromene-3-carboxamide, Inorg. Chem. Commun. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1387700323011048

13539 Joyanna Elsa Noble, Cheriyan Ebenezer, Rajadurai Vijay Solomon, Trianglimine-Mediated Selective Sieving of Cis Isomer from the Mixture of Dihaloethenes: A Combined Molecular Dynamics and DFT Investigation, ChemPhysChem (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202300575

13540 Guisu Yu, Shuainan Ni, Yun Gao, et al., Recovery of rare earth metal oxides from NdFeB magnet leachate by hydrophobic deep eutectic solvent extraction, oxalate stripping and calcination, Hydrometallurgy (2023) https://www.sciencedirect.com/science/article/abs/pii/S0304386X23001925 (Multiwfn was not properly cited!)

13541 Xuntao Jiang, Yuxiao Zhang, Xia Wu, et al., The regulation of protein crystallization using choline chloride precipitant and its mechanism, J. Mol. Liq., 390, 123187 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223019931 (Multiwfn was not properly cited!)

13542 Hao Zhang, Lukun Feng, Yuhai Guo, et al., Stress-Stabilized Crystalline Phases of Ultrahigh Molecular Weight Polyethylene under Tensile Stress, ACS Macro Lett., 12, 1379 (2023) https://pubs.acs.org/doi/abs/10.1021/acsmacrolett.3c00462

13543 Jing Chen, Andreas L. Vishart, Stephan P. A. Sauer, Kurt V. Mikkelsen, Theoretical Investigations of Dye-Sensitized Solar Cells, J Nanotechnol Nanomaterials, 4, 38 (2023) https://www.scientificarchives.com/public/assets/articles/article-pdf-1693210763-1034.pdf

13544 Shuang Yi, Shunnan Jiang, Kaiti Wang, et al., Electronic Modulation Induced Luminescence from Triphenylamine Derivative and Temperature Sensor Application, Adv. Opt. Mater. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202301601

13545 Aleksei A. Anisimov, Ivan V. Ananyev, Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy, J. Chem. Phys., 159, 124113 (2023) https://pubs.aip.org/aip/jcp/article/159/12/124113/2912681

13546 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, et al., An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223019839

13547 Jing Wu, Zhan Ling, Yunzi Feng, et al., Kokumi-Enhancing Mechanism of N-l-lactoyl-l-Met Elucidated by Sensory Experiments and Molecular Simulations, J. Agric. Food Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.3c03054

13548 Yaqiang Li, Chengzhi Li, Ruopeng Li, et al., Experimental and Theoretical Study of the New Leveler Basic Blue 1 during Copper Superconformal Growth, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.3c06567

13549 Qiang Gao, Yutong Shi, Huimin Wen, et al., Asepterpenedol A, a novel indole sesquiterpene with a rare 7/6/5/5/6/6-hexacyclic scaffold from a marine-derived fungus Chloridium sp. NBU3282, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023018136

13550 Yongjie Dan, Huan Luo, Pengjian Gong, et al., Structural, Energetic and Dynamic Investigation of Poly(ethylene oxide) in Imidazolium-Based Ionic Liquids with Different Cationic Structures, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp01946b/

13551 Xiaocong Yao, Ji Mu, Yi Zheng, et al., Tailoring the adsorption behaviors of flucytosine on BnNn (n = 12, 16, 20, and 24) nanocage scaffolds: A computational insight on drug delivery applications, Coll. Surf. A (2023) https://www.sciencedirect.com/science/article/abs/pii/S0927775723015650

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13553 Can Xu, Xian-Wei Hu, Jiang-Yu Yu, et al., Raman spectroscopy and quantum chemical calculation on YCl3-KCl molten salt system, Rare Metals (2023) https://link.springer.com/article/10.1007/s12598-023-02458-y

13554 Zhi-yao Wang, Zhi-gang Fang, Li-e Liu, Ting-hui Wu, Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals, J. Mol. Model. (2023) https://link.springer.com/article/10.1007/s00894-023-05730-1

13555 Muhammad Ashfaq, Muhammad Nawaz Tahir, Georgii Bogdanov, et al., Crystal structure, supramolecular assembly exploration by Hirshfeld surface analysis and DFT inspection of the synthesized functionalized crystalline anilide, J. Mol. Iran. Chem. Soc. (2023) https://link.springer.com/article/10.1007/s13738-023-02904-9

13556 Xuancheng Sun, Chunyang Zheng, Dunjia Wang, Microwave-assisted solvent-free synthesis, Hirshfeld surface analysis and DFT studies of 1-(hydroxymethyl)-pyrazoles, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023018264

13557 Wenyuan Xu, Siqi Liu, Junjie Fan, et al., Mechanism of disproportionation of methylchlorosilanes by ZSM-5(3T)@MIL-53(Al) core–shell catalyst, Mol. Phys. (2023) https://www.tandfonline.com/doi/abs/10.1080/00268976.2023.2262061

13558 Mingyi Liu, Hanchun Chen, Pengfei Xiao, Haodong Ji, Sulfite activation by Jahn-Teller-driven oxygen vacancies Cu-Mn composite oxide for chlortetracycline degradation, J. Hazard. Mater., 461, 132658 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0304389423019416

13559 Bing Lu, Gang Wang, Lin Zhao, et al., Bimetallic capture sites on porous La/Bi hydroxyl double salts for efficient phosphate adsorption: Multiple active centers and excellent selective properties, Chemosphere (2023) (Multiwfn was not properly cited!)

13560 Safinaz H. El-Demerdash, Shaimaa F. Gad, Ibrahim M. El-Mehasseb, Khaled E. El-Kelany, Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity, Heliyon, 9, E20542 (2023) https://www.cell.com/heliyon/fulltext/S2405-8440(23)07750-2

13561 Yan Wang, Shiyu Zuo, Cheng Zeng, et al., Unraveling the single-atom Fe–N4 catalytic site selectivity generate singlet oxygen via activation of persulfate: Polarizing electric fields changes the electron transfer pathway, Chemosphere (2023) https://www.sciencedirect.com/science/article/abs/pii/S0045653523026012 (Multiwfn was not properly cited!)

13562 Eze A. Adindu, Obinna C. Godfrey, Eyuwa I. Agwupuye, et al., Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking, Chem. Phys. Impact, 7, 100296 (2023) https://www.sciencedirect.com/science/article/pii/S2667022423001366?via%3Dihub

13563 Chenjing Dai, Cheng Meng, Shujuan Liu, et al., A thermal-responsive hydrogel to capture uranium(VI) from aqueous solution: properties and mechanism, J. Radioanal. Nucl. Chem. (2023) https://link.springer.com/article/10.1007/s10967-023-09141-7

13564 Tarun Chaudhary, Manoj Kumar Chaudhary, Sudha Jain, et al., The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular docking studies of isococculidine, J. Mol. Liq., 391, 123212 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223020184

13565 Vlada V. Petrova, Anton V. Domnin, Yuri B. Porozov, et al., Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topology, J. Comput. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27227

13566 Lei Cheng, Qing Li, Yi-Zhou Xu, et al., Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells, Theor. Chem. Acc., 142, 103 (2023) https://link.springer.com/article/10.1007/s00214-023-03051-3

13567 Niranjana S. V., Chethan B. S., Mahesha, et al., In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study, J. Biomol. Struct. Dyn. (2023) https://www.tandfonline.com/doi/abs/10.1080/07391102.2023.2262597

13568 R. V. Rumyantsev, M. A. Katkova, G. S. Zabrodina, S. Y. Ketkov, FEATURES OF DICYANAMIDE BINDING TO A POLYNUCLEAR METALLAMACROCYCLIC COPPER COMPLEX, J. Struct. Chem., 64, 1635 (2023) https://link.springer.com/article/10.1134/S002247662309007X

13569 Chunhai Yang, Xue Li, Ning Zhou, et al., Theoretical study on intra-molecule interactions in TKX-50, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/CP/D3CP03564F

13570 Muhammad Javed, Muhammad Usman Khan, Riaz Hussain, et al., Deciphering the electrochemical sensing capability of novel Ga12As12 nanocluster towards chemical warfare phosgene gas: insights from DFT, RSC Adv., 13, 28885 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra05086f

13571 Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Strong carbon – noble gas covalent bond and fluxionality in hypercoordinate compounds, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp03576j/

13572 Sofian Gatfaoui, Noureddine ISSAOUI, Aleksandr S. Kazachenko, et al., Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material: experimental, theoretical and in silico investigation, Zeitschrift für Physikalische Chemie (2023) https://www.degruyter.com/document/doi/10.1515/zpch-2023-0333/html

13573 Chengyue Tian, Wenyu Huang, Zishen Wei, et al., Photocatalytic degradation of different antibiotics by TiO2-carbon composites: a case study of tetracycline and ciprofloxacin, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj02748a/

13574 Jackson J. Alcázar, Alessandra C. Misad Saide, Paola R. Campodónico, Reliable and accurate prediction of basic pK_a values in nitrogen compounds: the pK_a shift in supramolecular systems as a case study, J. Cheminfo., 15, 90 (2023) https://jcheminf.biomedcentral.com/articles/10.1186/s13321-023-00763-3

13575 Esther S. Areas, Bruno P. Rodrigues, Ana Carolina C. do Nascimento, et al., Photoluminescent and Magnetic Properties of Mononuclear Lanthanide-Based Compounds Containing the Zwitterionic Form of 4-Picolinic Acid as a Ligand, J. Braz. Chem. Soc. (2023) https://dx.doi.org/10.21577/0103-5053.20230160

13576 Yameng Wan, Xiaoqiang Gao, Ruiai Wang, et al., Research on solubility behavior of iminostilbene in twelve mono-solvents: Measurement, modeling, molecular simulation and thermodynamic properties, J. Chem. Thermodyn., 188, 107182 (2024) https://www.sciencedirect.com/science/article/abs/pii/S0021961423001799

13577 Yameng Wan, Yanxun Li, Keyu Chen, et al., Investigation on solid-liquid equilibrium behavior of 4-cyanobenzoic acid in fourteen mono-solvents: Determination, correlation, molecular simulation and thermodynamic analysis, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223019906

13578 Fatemeh Kenari, Studies on glutathione conjugation reactions of some cyclic chalcone analogs to seek reactivity-biological activity relationships, PhD thesis of University of Pécs (2023) https://aok.pte.hu/docs/phd/file/dolgozatok/2023/Kenari_Fatemeh_angol_tezisfuzet.pdf

13579 Tianqi Liu, Peipei Tao, Xiaolin Wang, et al., Ultrahigh-printing-speed photoresists for additive manufacturing, Nat. Nanotech. (2023) https://www.nature.com/articles/s41565-023-01517-w

13580 Minhao Li, Zeming Wang, Hong Chen, et al., Metal charge-directed enantiodivergent asymmetric transfer hydrogenation of ketones, Chem (2023) https://www.cell.com/chem/pdf/S2451-9294(23)00459-X.pdf

13581 Shuaishuai Yan, Fengxiang Liu, Yu Ou, et al., Asymmetric Trihalogenated Aromatic Lithium Salt Induced Lithium Halide Rich Interface for Stable Cycling of All-Solid-State Lithium Batteries, ACS Nano (2023) https://pubs.acs.org/doi/abs/10.1021/acsnano.3c07246

13582 Jawher Makhlouf, Atazaz Ahsin, Youness El Bakri, et al., Insight into a novel cobalt complex with promising electric energy stocker properties: A combined DFT and experimental study, Inorg. Chem. Commun., 158, 111537 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1387700323011498

13583 Anusuya Saha, Bishwajit Ganguly, Exploiting the (–C–H···C–) Interaction to Design Cage-Functionalized Organic Superbases and Hyperbases: A Computational Study, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c05401

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13585 Chong-Yang Li, Han Xu, Pei-Ming Cheng, et al., From Helices to Crystals: Multiscale Representation of Chirality in Double-Helix Structures, J. Am. Chem. Soc. (2023) https://pubs.acs.org/doi/abs/10.1021/jacs.3c08257

13586 Charlene Harriswangler, Juan C. Frías, M. Teresa Albelda, et al., Donor Radii in Rare-Earth Complexes, Inorg. Chem. (2023) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.3c03126

13587 Junjie Xu, Yanchi Yao, Chao Zhu, et al., Unveiling enhanced electron-mediated peroxymonosulfate activation for degradation of emerging organic pollutants, Appl. Catal. B, 341, 123356 (2024) https://www.sciencedirect.com/science/article/abs/pii/S0926337323009992

13588 Zilin Gao, Wenbo Huang, Manli Liu, et al., Highly efficient construction of multi-substituted aminopyrazoles derivatives via iodine-mediated three-components reaction as potential anticancer agents, Green Chem. Lett. Rev., 16, 2264324 (2023) https://doi.org/10.1080/17518253.2023.2264324

13589 Rongzheng Zhang, Yuangang Xu, Feng Yang, et al., Synthesis, characterization and properties of new heat resistant energetic materials based on two C–C bridged pyrazole and benzene skeletons, CrystEngComm (2023) https://pubs.rsc.org/en/content/articlelanding/2023/ce/d3ce00530e/ (Multiwfn was not properly cited!)

13590 Zhengyi Zhang1, Hua Fang, Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight, Theor. Chem. Acc., 142, 109 (2023) https://link.springer.com/article/10.1007/s00214-023-03054-0

13591 Wenyu Ye, Jian Hao, Junyi Zhang, et al., Atomic scale microparameter analysis of modified natural ester molecules related to impulse discharge characteristics under electric field, Renewable Energy, 219, 119394 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0960148123013095

13592 Chunli Wang, Wenjing Li, Chunli Gou, et al., Dehydration of gypsum waste to recyclable anhydrite using a nano-film reservoir under ambient conditions, Green Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/gc/d3gc02349d/

13593 Fanxiao He, Jin Yu, Hui Li, Yang Wu, Adsorption mechanism of amino acid ionic liquids on the N-doped graphene surface for electrochemical double layer capacitors: A density functional theory study, J. Taiwan Inst. Chem. Eng., 152, 105163 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1876107023004923

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13595 Han Jia, Jinyong Song, Yuqian Sun, et al., Novel Molecular Insights into the Effects of Ethoxy Group Number on Emulsification and Viscosity Reduction of Anionic–Nonionic Surfactants, Energy Fuels (2023) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.3c02922 (Multiwfn was not properly cited!)

13596 R. Godwini, J. Clemy Monicka, S. Grace Victoria, Solvation Impact on the Geometry and Electrical Properties of Flufenoxuron: A Topological and Spectral Insight by DFT Approach, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223020378

13597 Xiangdong Ding, Bin Yang, Zhongling Liu, et al., A novel intramolecular charge transfer-based near-infrared fluorescent probe with large Stokes shift for highly sensitive detection of cysteine in vivo, Anal. Chim. Acta, 1280, 341873 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0003267023010942

13598 Wenhui Li, Linlin Fan, Yunren Qiu, Insight into the shear stability of the polymer-metal complexes: Experiment and density functional theory studies, Polymer, 286, 126403 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0032386123007334

13599 Nassima Bachir, Samir Kenouche, Jorge I. Martínez-Araya, The effect of interactions on the sensitivity of Csingle bondNO trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis, J. Mol. Graph. Model., 126, 108645 (2024) https://www.sciencedirect.com/science/article/abs/pii/S1093326323002437

13600 Lin Cao, Wei Wang, Jia Cheng, et al., Synergetic Inhibition and Corrosion-Diagnosing Nanofiber Networks for Self-Healing Protective Coatings, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.3c10698

13601 Bailing Xu, Xiaoyu Wang, Xinyuan Zhang, et al., An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis, Mol. Inform. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/minf.202300072

13602 Giulio Bresciani, Jakub Cervinka, Hana Kostrhunova, et al., N-Indolyl diiron vinyliminium complexes exhibit antiproliferative effects in cancer cells associated with disruption of mitochondrial homeostasis, ROS scavenging, and antioxidant activity, Chem. Biol. Interact., 385, 110742 (2023) https://www.sciencedirect.com/science/article/abs/pii/S000927972300409X

13603 Ying Wang, Weichi Chen, Yilei Lai, Abing Duan, Activation Model and Origins of Selectivity for Chiral Phosphoric Acid Catalyzed Diradical Reactions, J. Am. Chem. Soc. (2023) https://pubs.acs.org/doi/abs/10.1021/jacs.3c07066

13604 Li Tong, Yi-Fan Ding, Xun Li, et al., Synthesis, crystal structure, fluorescence properties, and theoretical studies of a dinuclear Ni(II) complex derived from a quinoline-containing half-salamo-type ligand, J. Coord. Chem. (2023) https://www.tandfonline.com/doi/abs/10.1080/00958972.2023.2263619

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13606 R. Rajasekar, T.S. Renuga Devi, S. Janani, et al., Molecular structure, physicochemical properties, Impact of solvents ionization potential, electron occupancy, inhibition constant, and stabilization energy investigations of 4-Acetamido benzoic acid, Chem. Phys. Impact (2023) https://www.sciencedirect.com/science/article/pii/S2667022423001676

13607 Isabel Garc´ıa-Santos, C.M. Lokesh, V. Karthik, et al., 2-D polypseudo-rotaxane network in (4Z,N'Z)-N’-(amino(pyridine-2-yl)methyl)isonicotionhydrazonic (apminh) Pb(II) complex: Synthesis, Structural and Quantum computational studies, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023018586

13608 Wei-Lu Ding, Junwu Chen, Yumiao Lu, et al., Electron Density Learning of Z-Bonds in Ionic Liquids and Its Application, J. Phys. Chem. Lett., 14, 9103 (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.3c02307

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13610 Reza Ghiasi, Maryam Rahimi, Asal Yousefi Siavoshani, Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation, Russ. J. Phys. Chem. (2023) https://link.springer.com/article/10.1134/S0036024423100187

13611 N. S. Panina, T. M. Buslaeva, A. I. Fischer, Activation of H2 Molecules on Platinum and Platinum–Vanadium Clusters: DFT Quantum Chemical Modeling, Kin. Catal., 64, 588 (2023) https://link.springer.com/article/10.1134/S0023158423050075

13612 Changrui Liu, Changyu Zhao, Lanjun Wang, et al., Biodegradation mechanism of chlorpyrifos by Bacillus sp. H27: Degradation enzymes, products, pathways and whole genome sequencing analysis, Environ. Res. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0013935123021199 (Multiwfn was not properly cited!)

13613 David Bradley, Bethany K Hillier, Martin D. Peeks, Electronic delocalization in charged macrocycles is associated with global aromaticity, Chem. Commun. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cc/d3cc03464j/

13614 Hamid Hadi, Hitler Louis, Terkumbur E. Gber, Festus O. Ogungbemiro, Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4), Heliyon (2023) https://www.cell.com/heliyon/fulltext/S2405-8440(23)07914-8 (Multiwfn was not properly cited!)

13615 Feiyang Yin, Hua Fang, Atomic electronegativity-dependent intramolecular hydrogen bond and fluorescence characteristics of novel scaffold-based fluorophore: a TD-DFT study, Photochem. Photobiol. Sci. (2023) https://link.springer.com/article/10.1007/s43630-023-00485-3

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13617 Rimpi Devi, Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: Search for stable and potential energetic materials, Comput. Theor. Chem., 1229, 114352 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23003341

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13619 Hamidreza Jouypazadeh, Hossein Farrokhpour, Esmail Vessally, The Adsorption of Sulfur Mustard Chemical Warfare Agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study, Comput. Theor. Chem. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23003407

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13641 Rais Ahmad Khan, Mohammad H. Jaafar, Arman D. Hadi, Ali Alsalme, Luminescent Heterobimetallic Au(I)/Ag(I) Complex Stabilized by a Unique Acetylide Fragment: A Spectroscopic and Computational Study of Aurophilic ‒ Argentophilic Interactions, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023018999

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13667 Fernando Aguilar-Galindo, Sergio Fajardo-Rodríguez, José Manuel L