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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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!)
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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
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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
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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
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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
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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
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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/
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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/
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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
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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!)
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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
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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
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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
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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
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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/
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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
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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
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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
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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
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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
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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
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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
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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!)
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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
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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!)
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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!)
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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
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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
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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
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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
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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
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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
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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/
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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
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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
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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
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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!)
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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/
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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/
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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
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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
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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
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12045 Guangchao Liang, Min Zhang, Insights into the Fluxional Processes of Monomethylcyclohexenyl Manganese Tricarbonyl, Molecules, 28, 3232 (2023) https://doi.org/10.3390/molecules28073232
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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/
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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
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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/
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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
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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!)
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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
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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/
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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
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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
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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
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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
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13753 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?via%3Dihub
13754 Anantha Rajmohan M, Amit Singh, Meenakshi Sundaram Soma Sundaram, et al., In-Silico aided screening and characterization results in stability enhanced Novel Roxadustat co-crystal, J. Pharm. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S002235492300432X
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13756 Mrinal Kanti Dash, Santanab Giri, Gourisankar Roymahapatra, Isomeric Thiadiazole-xLi+(x = 1, 2) templates found to be efficient in search of potential H2 storage systems; a computational study, Comput. Theor. Chem., 1230, 114362 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23003444
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13758 Junaid Yaqoob, Sobia Tabasssum, Tariq Mahmood, et al., A Rational Design of Alkali Metal-Doped Germanium Carbide Nanoclusters for High Nonlinear Optical Response and Ultraviolet Transparency, JOM (2023) https://link.springer.com/article/10.1007/s11837-023-06186-7
13759 Qinwei Yu, Jianming Yang, Hai-Rong Zhang, et al., Reaction mechanism of sodium with hydrogen fluoride in the formation of sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer, ResearchSquare (2023) https://doi.org/10.21203/rs.3.rs-3439587/v1
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13763 Qiang Gao, Ali Farajtabar, Glyburide in a series co-solvent solutions: Solubility and modeling, solvation and quantum chemistry research, J. Chem. Thermodyn., 189, 107195 (2024) https://www.sciencedirect.com/science/article/abs/pii/S0021961423001921
13764 Longhua Xu, Chang Liu, Jiushuai Deng, et al., Flotation and adsorption of novel Gemini decyl-bishydroxamic acid on bastnaesite: Experiments and density functional theory calculations, Int. J. Mining Sci. Technol. (2023) https://www.sciencedirect.com/science/article/pii/S2095268623001209
13765 Jinghua Tan, Fengyun Xie, Jie Huang, et al., Design and synthesis of intrinsic black polyimide with full visible-light absorption and low coefficient of thermal expansion for black flexible copper clad laminates, Polym. Testing (2023) https://www.sciencedirect.com/science/article/pii/S0142941823003276
13766 Yuhui Li, Xinlang Yang, Yuanqin Yu, et al., Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04674
13767 Prashasti Sinha, Anil Kumar Yadav, Computational Analysis on Molecular Stability and Binding Affinity of 3-(Aminothiazolyl)Quinolone Derivative as Multitargeting Antibacterial Agents through Ab Initio Methods and Molecular Docking, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2270123
13768 Si-Yuan Liu, Zhi-Ming Li, Hao Guo, Jun-Liang Zhang, DFT Studies on Pd/Xiao-Phos-Catalyzed Asymmetric Arylation of Secondary Phosphine Oxides, Eur. J. Org. Chem. (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202300804
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13770 Yanyan Kong, Mengmeng Huang, Yabo Li, et al., Convergent paired electrolysis for the synthesis of pyrazolyl-substituted tetrahydroisoquinolines, Adv. Synth. Catal. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adsc.202300607
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13772 Kai-Xin Liu, Jie Yang, Yang Bai, Quan-Song Li, Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04347
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13774 Zhenyu Guan, Jialong Zhang, Wenle Zhou, et al., Mechanistic Details of the Titanium-Mediated Polycondensation Reaction of Polyesters: A DFT Study, Catalysts, 13, 1388 (2023) https://doi.org/10.3390/catal13101388
13775 Lian Wang, Shuo Wang, Hongshan Chen, Stability and electronic structure of the magnetic hyperhalogen Fe(BF4)4, Eur. Phys. J. D, 77, 185 (2023) https://link.springer.com/article/10.1140/epjd/s10053-023-00767-6
13776 Junhui Liu, Zhennan Zhao, Quanwei Li, et al., Thermally Activated Delayed Fluorescence Emitters Based on a Special Tetrahedral Silane Core, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.3c08770
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13779 Huimin Li, Lei Wang, Guanying Xie, et al., Cocrystals of Favipiravir: Improved Physicochemical Properties and Solution Stability Study, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c00805
13780 Xiao-Feng Gao, Guang-Hui Liu, Xian-Kai Hu, et al., DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMgn (n = 2–12) Clusters, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c05113
13781 Yaoxiao Zhao, Mengyang Li, Xiang Zhao, et al., A lithium cycloparaphenylene as an emerging second-order non-linear optical molecular switch, Cell Rep. Phys. Sci. (2023) https://www.sciencedirect.com/science/article/pii/S2666386423004769?via%3Dihub
13782 Flor María Briceño-Vargas, Mariana Quesadas-Rojas, Gumersindo Mirón-López, et al., Molecular orbital and topological electron density study of n → π* interactions: amides and thioamides cases, RSC Adv., 13, 31321 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra06038a
13783 Rahul Suresh, R. Rajaramakrishna, S. Vijayakumar, Adsorption studies of dye molecule on two-dimensional assembly of porphyrin using density functional theory, Mater. Phys. Chem. (2023) http://doi.org/1018282/mpc.v6i1.3358
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13785 Wenjun Liu, Xinghui Jin, Jianhua Zhou, Bingcheng Hu, Detonation properties and sensitivities of a series of -NHNH-/-N = N- bridged tetrazole-based energetic materials, Mol. Phys. (2023) https://www.tandfonline.com/doi/abs/10.1080/00268976.2023.2273983
13786 Qian Xiao, Heliang Sui, Jingkai Wang, Xin Ju, Investigation of γ-irradiation dependent structural properties of LLM-105 by ultraviolet-visible diffuse reflectance spectroscopy, Propell. Explos. Pyrot. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202300069
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13789 Fan-Zhong Zhang, Xiao-Ming Li, Ling-Hong Meng, Bin-Gui Wang, A new steroid with potent antimicrobial activities and two new polyketides from Penicillium variabile EN-394, a fungus obtained from the marine red alga Rhodomela confervoides, J. Antibio. (2023) https://www.nature.com/articles/s41429-023-00666-3
13790 Beata Kizior, Aneta Jezierska, Bartłomiej M. Szyja, Partial Methane Oxidation to Methanol on Ru-Porphyrins – on the Role of Non-Innocent Ligands and Spin Crossover, ChemPhysChem (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202300499 (Multiwfn was not properly cited!)
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13795 Ghulam Abbas, Francisco C. Franco Jr, S. Janani, et al., In-situ synthesis of dinuclear Iron (III) complex; Crystal structure, DFT calculations, Hirshfield surface analysis, and molecular docking., J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023020239
13796 Cathay Chai Au-Yeung, Ming-Yi Leung, Shiu-Lun Lai, et al., Thermally activated delayed fluorescence tetradentate ligand-containing gold(III) complexes with preferential molecular orientation and their application in organic light-emitting devices, Mater. Horiz. (2023) https://pubs.rsc.org/en/content/articlehtml/2023/mh/d3mh00910f
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13798 Chengxiang Ding, Sudip Pan, Gai-Ru Yan, et al., Stabilization of Cyclic C4 by Four Donor Ligands: A Theoretical Study of (L)4C4 (L = Carbene), J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04943
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13801 Bo Li, Qinglong Zhang, Weiwei Zi, Yanfeng Dang, Ligand Effects on Isomerization/Bond-Formation Networks in Stereodivergent Pd/Cu Dual Catalysis Involving Stereochemically Dynamic Allylpalladium Intermediates, ACS Catal., 13, 14476 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c03532
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13822 Sergi Burguera, Akshay Kumar Sahu, Antonio Frontera, et al., Spodium Bonds Involving Methylmercury and Ethylmercury in Proteins: Insights from X-ray Analysis and Computations, Inorg. Chem. (2023) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.3c02716
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13842 Fabio Ramondo, Simone Di Muzio, Adsorption of Choline Phenylalanilate on Polyaromatic Hydrocarbon-Shaped Graphene and Reaction Mechanism with CO2: A Computational Study, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04714
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13844 Haina Zhang, Wenjing Guo, Wenqing Du, et al., A Metal-Free Molecular Ferroelectric [4-Me-cyclohexylamine]ClO4 Introduced by Boat and Chair Conformations of Cyclohexylamine, Chem. Eur. J. (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202302671
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13847 S. Cansu Gonenc, Nehir Ö. Özgentürk, Cihat Güleryüz, A computational study on developing Tween Type-Graphdiyne based fluorescent sensor for rapid and sensitive detection of vitamin C, Journal of Xi’an Shiyou University, 19, 498 (2023) https://www.xisdxjxsu.asia/V19I10-42-1.pdf
13848 Zhihu Yan, Yanju Wu, Min Zhao, et al., Study on synthesis, surface activity and quantum chemical properties of anionic-nonionic Gemini surfactant, J. Mol. Liq., 392, 123439 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223022456
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13856 Xiaohui Liu, Boyu Li, Jiaxiang Liu, et al., How polymer infiltration affects metal-organic frameworks-based facilitated hybrid membrane performances for CO2 separation, J. Membrane Sci., 690, 122219 (2024) https://www.sciencedirect.com/science/article/abs/pii/S037673882300875X
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13860 Faheem Abbas, Motahareh Noormohammadbeigi, Aritra Roy, et al., Highly efficient and thermally stable fullerene-free organic solar cells based on a rhodanine acceptor to enhance photovoltaic performance: A DFT study, ResearchSquare (2023) https://www.researchsquare.com/article/rs-3488487/v1
13861 Probal Nag, Pragati Rohila, Sivaranjana Reddy Vennapusa, ESIPT and anti-Kasha behavior in hydroxy-aza-[n]cycloparaphenylenes, J. Photochem. Photobiol. A, 448, 115296 (2024) https://www.sciencedirect.com/science/article/abs/pii/S101060302300761X
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13865 Wafia Hammad, Sheryl Cherian Parakkal, Riya Datta, et al., Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E – A marine alkaloid with potent liver cancer inhibition, J. Mol. Liq., 392, 123514 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223023206
13866 A. Ram Kumar, L. Ilavarasan, G. P. Sheeja Mol, et al., Spectroscopic (FT-IR, FT-Raman, UV-Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5-chloro-2-hydroxy-3-methoxybenzaldehyde: A promising antitumor agent, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023020641
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14016 Mouna Medimagh, Cherifa Ben Mleh, Noureddine ISSAOUI, et al., Bonding and noncovalent interactions effects in 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid: DFT calculation, topological analysis, NMR and molecular docking studies, Zeitschrift für Physikalische Chemie (2023) https://www.degruyter.com/document/doi/10.1515/zpch-2023-0354/html
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14018 Fahimeh Alirezapour, Marziyeh Mohammadi, Azadeh Khanmohammadi, Exploration of the mutual effects between cation–π and intramolecular hydrogen bond interactions in the different complexes of mesalazine with metal cations of alkali and alkaline-earth: A DFT study, Chem. Rev. Lett., 6, 262 (2023) https://www.chemrevlett.com/article_180743_2d85877cfa9731cbecb499b65facd660.pdf
14019 Hao Ma, Sen Yan, Xinyu Lu, et al., Rapidly determining the 3D structure of proteins by surface-enhanced Raman spectroscopy, Sci. Adv., 9, eadh8362 (2023) https://www.science.org/doi/10.1126/sciadv.adh8362
14020 Lamya H. Al-Wahaibi, Kowsalya Alagappan, Rosa M. Gomila, et al., A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives: in vitro bioactivity and molecular docking, RSC Adv., 13, 34064 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra07169c
14021 Рябых Андрей Валерьевич, МОДЕЛИРОВАНИЕ РЕДОКС-МЕТАЛЛОФЕРМЕНТНЫХ ПРОЦЕССОВ ЭЛЕКТРОН-ПРОТОННОГО ПЕРЕНОСА В СИСТЕМЕ КИСЛОРОД-СУПЕРОКСИДДИСМУТАЗЫ В ВОДНОЙ СРЕДЕ, dissertation of Томск (2023) https://vital.lib.tsu.ru/vital/access/services/Download/koha:001009764/SOURCE1
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14023 Cong-Huan Wang, Akifumi Sumida, Yohei Adachi, et al., Group 15 Element (As, Sb, Bi)-Substituted Bibenzofurans with Noncovalent Conformational Locks for Enhanced Planarity, Organometallics (2023) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.3c00373
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14025 Xiangling Cai, Yurui Fan, Qinyuan Hong, et al., Unveiling the Halogenation-Induced Formation of Hg3Se2X2 (X = Cl, Br, and I) Compounds for Multiphase Mercury Cycling, Environ. Sci. Technol. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.est.3c08021 (Multiwfn was not properly cited!)
14026 Dhrubajyoti Majumdar, Jessica Elizabeth Philip, Burak Tüzün, et al., Two adamantan-1-amine-based scaffolds: Synthesis, crystallographic synthons, TD/DFT calculations, in-depth molecular docking/ADME/T simulations, and shedding light on antibacterial/fungal activities, Results Chem. (2023) https://www.sciencedirect.com/science/article/pii/S2211715623004678
14027 N.R. Sreenatha, T.N. Mahadeva Prasad, M. Harish Kumar, et al., Structure elucidation, DFT and IRI computational investigations of a novel 4-(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)2,6- dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023021385
14028 Manzhu Zhao, Haiyan Yuan, Jingping Zhang, Origin of Ligand and Acid Effects on the Pd-Catalyzed Regiodivergent Coupling Reaction of Indazoles and Isoprene: A DFT Study, J. Org. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c01423
14029 Xueli Cheng, Yanyun Zhao, Feng Li, Visualizing the Descriptors of the Physical and Chemical Properties of Monocyclic B5N5 Using Multiwfn, University Chemistry, 38, 301 (2023) 10.3866/PKU.DXHX202303079
14030 Yutong Huo, Xiaojiao Gu, Xinde Li, Peng Jin, Group 13 Five- and Six-Membered Rings with Rare 2π Aromaticity, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp04159j/
14031 Yi-Bin Yan, Ru-Wa Yang, Hai-Wei Zhang, et al., Crystal structure and luminescent mechanochromism of a quinoline-appended acylhydrazone ligand and its Zn(II) complex, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S002228602302238X
14032 A. Aathif Basha, Attar Kubaib, Mohammad Azam, et al., Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects, Comput. Theor. Chem., 1231, 114412 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X23003948
14033 R. Suja, A. Rathika, T.Joselin Beaula, A.Arun Kumar, Study of Different Interactions in Piperazine Benzoate and its Effect on Biological Properties: Experimental and Theoretical Approach, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023022408
14034 P. Sangeetha, Shine Kadaikunnan, Ghulam Abbas, S. Muthu, Utilizing the IEFPCM examination on 4-Carboxy Acetanilide Benzoic acid, molecular docking molecular structure, electronic, structural and topological investigations were performed using solvents (water, benzene, acetone, and DMSO), J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223024728
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14036 Jia-Hao Gao, Pei-Pei Huang, Zhen-Jia Zhang, et al., A new 3D Cd-MOF with 2fold interpenetrated as “turn-on/turn-off” fluorescent sensor for selective and sensitive detection of Cu2+, Al3+ and Fe3+ ions, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/pii/S0022286023022524
14037 Jin-Hong Han, Li-Li Wang, Hai-Ping Zhou, et al., Theoretical study of the effect of D-A type polymer donors on the performance of Y6-based organic solar cells, Org. Elect. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1566119923002197
14038 Hongni Chen, Hui Xu, Ye Zhang, et al., A double-crosslinked cyclodextrin-based porous polymer for effective removal of bisphenol A: Preparation, adsorption behavior and mechanism, J. Environ. Chem. Eng., 11, 111570 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2213343723023096 (Multiwfn was not properly cited!)
14039 Yamin Kang, Chaofan Zhang, Hongbin Wang, et al., A novel sodium trans-2-nonene hydroxamate for the flotation separation of ilmenite and forsterite: Superior collecting and selectivity, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1383586623027387 (Multiwfn was not properly cited!)
14040 Man Lv, Ling Wang, Wei Ding, et al., Synthesis of magneto-thermal biresponsive temperature-sensitive copolymer/inorganic hybrid green nanoemulsifier with tunable LCST behavior and simulation and calculation of LCST transition behavior of its copolymer, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223024935
14041 Tong Xia, Zhilin Xi, Lianquan Suo, Chen Wang, Synergistic dopa-reinforced fluid hydrosol as highly efficient coal dust suppressant, Chem. Eng. J., 479, 147641 (2024) https://www.sciencedirect.com/science/article/abs/pii/S1385894723063726
14042 Elham Rajaee, Mohammad Izadyar, Mohammad Reza Housaindokht, Computational design of high affinity MIP-based biosensors for selective recognition of renal failure biomarkers: a DFT study and topological analysis, J. Polym. Res., 30, 450 (2023) https://link.springer.com/article/10.1007/s10965-023-03832-1
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14044 M. Rezaei-Sameti, M. Barandisheh Naghibi, A quantum assessment of the interaction between Si12C12, BSi11C12, BSi12C11, NSi11C12 and NSi12C11 nanocages with Glycine amino acid: A DFT, TD DFT and AIM study, Int. J. New Chem., 11, 15 (2024) https://www.ijnc.ir/article_708033_c379c75d42a5eaaeb92f21d2876ac31d.pdf
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14047 Julia Torres, Nicolás Veiga, Matteo Savastano, Interaction of phytate with cyclic polyamines, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj04652d/
14048 Luye Sun, Wei Zheng, Wenze Gao, et al., On-surface synthesis of aromatic cyclo[10] carbon and cyclo[14]carbon, Nature, 623, 972 (2023)https://doi.org/10.1038/s41586-023-06741-x
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14050 Amlan J Kalita, Shahnaz S. Rohman, Prem P. Sahu, Ankur Kanti Guha, Planar Tetracoordinate Hydrogen: Pushing the Limit of Multicentre Bonding, Angew. Chem. Int. Ed. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202317312
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14052 Zhuoliang Jiang, Bo Wen, Yaohui Huang, et al., New Reaction Pathway of Superoxide Disproportionation Induced by a Soluble Catalyst in Li-O2 Batteries, Angew. Chem. Int. Ed. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202315314
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14054 Abrar U. Hassan, Sajjad H. Sumrra, Ayesha Mohyuddin, Muhammad Imran, Long range push-pull based NIR switching and photovoltaic optimization as energetic offset novel study design of novel quinazoline anchoring dyes, Mater. Sci. Eng. B, 299, 117050 (2024) https://www.sciencedirect.com/science/article/abs/pii/S0921510723007924
14055 Yuxiu Sun, Qianqian Yu, Chenxu Geng, et al., Ethane-selective permeation in mixed matrix membranes containing fluorinated carboxylic acid functionalized metal-organic frameworks, Chem. Eng. J., 479, 147656 (2024) https://www.sciencedirect.com/science/article/abs/pii/S138589472306388X
14056 Palwasha Khan, Muhammad Yasin, Hamad AlMohamadi, et al., Exploring the Potential of Hydrophobic Deep Eutectic Solvents for Bioethanol Separation using DFT and COSMO-RS Model, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223024716
14057 Xiao-Xia Li, Chen-Yin Ma, Ming-Xia Du, et al., A rare salamo-salophen type "on-off-on" fluorescent probe for relay recognition of Hg2+ and phosphate ions and its applications, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023022780 (Multiwfn was not properly cited!)
14058 Xu Cai, Yi Li, Yongfan Zhang, Wei Lin, π–π Interaction-Driven Charge Separation and Interlayer Transfer in Polymeric Carbon Nitride, ACS Catal., 13, 15877 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c05079
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14075 Kalpana Sharma, Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, Azo-Bridged Triazole Macrocycles: Computational Design, Energy Content, Performance, and Stability Assessment, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c05732
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14078 Nargish Sultana, Amlan Jyoti Kalita, Ankur Kanti Guha, Quest for Ultralong C-C bonds in [1.1.1]Propellane Derivatives: A Theoretical Study, New J. Chem. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj04166b/
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14717 Rathinam Sankar, Vasuki Gnanasambandam, Santhakumar Yeswanth Kumar, et al., Synthesis, spectral analysis, DFT studies and Biological application of (E)-3-benzylidene-9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one, Chem. Phys. Impact (2024) https://www.sciencedirect.com/science/article/pii/S2667022424000744
14718 Ping Li, Hao Yang, Qiushi Wang, Enhanced oxygen evolution reaction and lithium-ion storage performance of MOF-derived NiCo2O4-NiO-Co@graphene composites: Effect of carboxylic ligand group, J. Energy Storage, 84, 110823 (2024) https://www.sciencedirect.com/science/article/pii/S2352152X24004079
14719 Ning Li, Na Zhang, Jingang Wang, Mengtao Sun, Charge Transfer Excitons and Directional Fluorescence of In-plane Lateral MoSe2-WSe2 Heterostructures, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlehtml/2024/cp/d3cp04761j
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14721 Jingtang Wang, Ting Ou, Lu Gao, et al., Rational Design of Vinylene Carbonate-Inspired 1,3-Dimethyl-1H-imidazol-2(3H)-one Additives to Stabilize High-Voltage Lithium Metal Batteries, ACS Nano (2024) https://pubs.acs.org/doi/abs/10.1021/acsnano.3c13117
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14726 Victor Tanzel, Miriam Jager, Steffen Wolf, Learning protein-ligand unbinding pathways via single-parameter community detection, Arxiv (2024) https://arxiv.org/pdf/2402.07103.pdf
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14740 Sudip Kumar Das, Jindal K. Shah, Exploring Binding Affinity of 1-n-Alkyl-3-Methylimidazolium Chloride with Iron Porphyrin and Electron Uptake Ability of the Ionic Liquid-FeP Complex, J. Ionic Liq. (2024) https://www.sciencedirect.com/science/article/pii/S2772422024000016
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14742 Wenlong Li, Yuanhu Tang, Zirui Zhao, et al., Synthesis of magnetic bifunctional monomer molecularly imprinted polymers for highly selective separation of paclitaxel from Taxus cuspidata, Appl. Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0169433224003842
14743 Yan Du, Yizhi Wang, Xu Ji, et al., The geometry, electronic and magnetic properties of ZrnNi (n = 2-14) clusters: A first-principles jointed particle-swarm-optimization investigation, Phys. Scripta (2024) https://iopscience.iop.org/article/10.1088/1402-4896/ad28e6/meta
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14746 Yingpeng Gu, Yue Sun, Quaternary phosphonium strong based anion exchangers for the selective adsorption of nitrate, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724011355
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14748 Yu Wang, Jiuxu Ruan, Ke Xue, et al., Phase Equilibrium of p-Xylene and Isobutanol in Ionic Liquid Separations: Thermodynamic and Mechanistic Analysis, ACS Sustainable Chem. Eng. (2024) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.3c08507
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14755 Yanli Sun, Xueliang Wang, Hooi Ling Lee, Comprehensive investigation of solvent effects on BiOBr synthesis: Understanding the photocatalytic mechanisms of enrofloxacin and its degradation pathway, Catal. Commun. (2024) https://www.sciencedirect.com/science/article/pii/S1566736724000372 (Multiwfn was not properly cited!)
14756 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, et al., Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X = Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects, J. Mol. Liq., 398, 124285 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224003416
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14807 Junjie Guo, Siyang Liu, Zhihao Xie, Gang Lu, Nitrogen-reliant degradation behaviors of characteristic NHCs by UV-based advanced oxidation processes: kinetics, pathways and toxicity assessment, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724004196
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14811 Ran Tao, Bin Li, Yufeng Wu, et al., Co-pyrolysis mechanism of polyester enameled wire and PVC: A joint experimental and theoretical investigation, J. Cleaner Prod. (2024) https://www.sciencedirect.com/science/article/pii/S0959652624008059
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14813 Shabnam Jahanbani, Rahim Ghadari, Theoretical study of optoelectronic performance of hole-transporting material quinoxaline-based with architecture (D-A-D) in perovskite solar cells: A DFT method, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224003520
14814 Xiaodong Li, Ailing Feng, Yanqing Zu, Peitao Liu, Unraveling Meso-Substituent Steric Effects on the Mechanism of Hydrogen Evolution Reaction in NiII Porphyrin Hydrides Using DFT Method, Molecules, 29, 986 (2024) https://doi.org/10.3390/molecules29050986
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14816 Yingcai Tang, Qinxue Wen, Zhiqiang Chen, et al., Different mobile counter ion types of magnetic ion-exchange resin coupling with ozonation treatment of the organic matter, antibiotic resistance genes, and pathogens in secondary effluent, Chem. Eng. J., 485, 149962 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724014487
14817 Jian Li, Xinhui Su, Nian Liu, Synchronously manipulating absorption and nonradiative transition of croconaine via donor engineering for efficient NIR-II photothermal theranostics, Sens. Actuat. B (2024) https://www.sciencedirect.com/science/article/pii/S0925400524002648 (Multiwfnw was not properly cited!)
14818 Manuela Crisan, Cornelia Muntean, Yurii Chumakov, Nicoleta Plesu, Investigating the Corrosion Inhibition Mechanisms of Alkanolammonium Salts: A Case Study with Ethylethanolammonium 4-Nitrobenzoate on Carbon Steel in Saline Solution, Appl. Sci., 14, 1832 (2024) https://doi.org/10.3390/app14051832 (Multiwfnw was not properly cited!)
14819 Luciana Amorim da Silva, Gabriel Monteiro-de-Castro, Erick Galante, et al., A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials, Energ. Mater. Front. (2024) https://www.sciencedirect.com/science/article/pii/S2666647224000095
14820 Prachi Bhatia, Peddapothula Sahithi Priya, Priyanka Das, Dheeraj Kumar, N-acetonitrile functionalized 3-nitrotriazole: Precursor to nitrogen rich stable and insensitive energetic materials, Energ. Mater. Front. (2024) https://www.sciencedirect.com/science/article/pii/S2666647224000101
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14823 Yuxin Xiao, Mingyao Shen, Jiahui Li, et al., Thermally Activated Photochromism: Realizing Temperature-Gated Triphenylethylene Photochromic Materials, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202312930
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14830 Andre Nicolai Nicolai Petelski, Tamara Bundrea, Nélida María Peruchena, Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes, Mol. Syst. Des. Eng. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/me/d4me00008k/
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14835 Xingtao Wang, Yongwang Li, Zhengliang Zhang, et al., Ionic Liquid-Solvent systems in gas-liquid phase reaction for acetylene hydrochlorination, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d3nj05266d/
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14837 Shefali Baweja, Amit Lochab, Shalini Baxi, Reena Saxena, Computational investigation of thallium interactions with functionalized multi-walled carbon nanotubes for electrochemical sensing applications, Pure and Applied Chemistry (2024) https://www.degruyter.com/document/doi/10.1515/pac-2023-1139/html
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14840 Madhu Deepan Kumar, Madhavan Jaccob, Revealing the non-covalent interactions existing between CO2 and succinimide-based ionic liquid: A DFT exploration, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224003817
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14844 Junhao Wang, Rongning Liang, Wei Qin, Improvement of the selectivity of a molecularly imprinted polymer-based potentiometric sensor by using a specific functional monomer, Anal. Chim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0003267024002137
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14896 S. Pachaiyappan, P. Kumaresan, J. Logeswari, et al., Synthesis, Molecular structure, Experimental and Computational studies, Nonlinear Optical Properties of Amaranth dye doped L-Lysine Sulphate (ALLS) Semiorganic Crystal, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024004253
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14904 Nadia Benhalima, Fatima Yahia Cherif, Bendouma Doumi, et al., Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives: characterization via DFT, AIM, and RDG analysis, J. Opt. (2024) https://link.springer.com/article/10.1007/s12596-024-01664-w
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14906 Yuwei Dong, Yang Wang, Yang Song, et al., A Simple and Rapid Quinoline Schiff Base as a Fluorescent Probe for Zn2+ and Its Application in Test Strips, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202400389
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14913 Kaifeng Wang, Xiaoguang Bao, Computational Insights into the Photoinduced Dimeric Gold-Catalyzed Divergent Dechloroalkylation of gem-Dichloroalkanes with Alkenes, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.3c14352
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14916 Shahila Muhammed, Hrithik Manojkumar, Pattiyil Parameswaran, Schwesinger Bases – Phosphazene Bases Stabilized by Multiple Counterpoise Hyperconjugative Interactions, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202304332
14917 Guanlin Wang, Jingwen Wang, Yong Cui, et al., Achieving High Fill Factor in Organic Photovoltaic Cells by Tuning Molecular Electrostatic Potential Fluctuation, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202401066
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14920 Iqra Shafiq, Muhammad Khalid, Mashal Khan, et al., The influence of selenophene π-linker on photovoltaic properties of pyrrole-4,6(5-H)-dione-based chromophores: A quantum chemical study, J. Ind. Eng. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S1226086X24001436
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14922 Tianzhao Wu, Tao Sun, Yan Ren, Ruipeng Zhang, Molecular mechanism for the absorption of ketone volatile organic compounds by ionic liquids, Comput. Theor. Chem., 1234, 114545 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24000847
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14928 Yang Xiao, Yinling Xiao, Xia Wang, Yixiao Chen, Xiufen Yan, Zeyu Liu, Tian Lu, Alkali-metal ions (M+ = Li+, Na+, K+, Rb+, and Cs+) endohedral cyclo[18]carbon (C18): Exploring binding interactions and predicting optical properties, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/65e7e95a9138d23161c25f19
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14934 Yuan Tian, Hanwen Yan, Jie Li, et al., DFT Insights into the Effect of Metal Substitution on the Catalytic Activity of Molybdenum-Based Heteropoly Acid in the Oxidation of Methacrolein to Methacrylic Acid, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.3c04269
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