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6519 Fan Yua, Zhaoman Zhoua, Jiajia Songa, Yanying Zhao, DFT and AFIR study on the copper(I)-catalyzed mechanism of 5-enamine-trisubstituted-1,2,3-triazole synthesis via C–N cross-coupling and the origin of ring-opening of 2H-azirines, RSC Adv., 11, 2744 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra07498e
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6782 Xiyuan Sun, Kaiming Wang, Pengfei Yin, et al., Magnetism, chemical bonding of Co5M clusters (M = Y–Ag), Eur. Phys. J. Plus, 136, 294 (2021) https://link.springer.com/article/10.1140/epjp/s13360-021-01242-0
6783 Changqing Miao, Yanbo Wang, Zhiying Ma, et al., Synthesizing Hindered Structure Poly (p‐Phenylenediamine) by Enzymatic Catalysis and Evaluating Its Antioxidation Mechanism in Biodegradable Castor Oils, J. Am. Oil Chem. Soc. (2021) https://aocs.onlinelibrary.wiley.com/doi/abs/10.1002/aocs.12445
6784 Haijun Ning, Gongya Zhang, Hui Chen, et al., Naphthalenothiophene Imide-Based Polymer Donor for High-Performance Polymer Solar Cells, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c03202
6785 Naveen Kosar, Hira Tahir, Khurshid Ayub, Tariq Mahmood, DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S109332632100036X
6786 Muhammad Ashfaq, Georgii Bogdanov, Akbar Ali, et al., Pyrimethamine-Based Novel Co-Crystal Salt: Synthesis, Single-Crystal Investigation, Hirshfeld surface analysis and DFT inspection of the 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dichlorobenzoate (1:1) (DECB), J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602100346X
6787 Vadim A.Shiryaev, Dmitry S.Nikerov, Alexander N.Reznikov, Yuri N.Klimochkin, DFT insight into mechanism of the Ni(II)-catalyzed enantioselective Michael addition: A combined computational and experimental study, Mol. Catal., 505, 111463 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000808
6788 Jia-Le Lei, Shun-Ping Shi, Wei Guo, et al., Hydrogen evolution from water molecule reactions with Ge7 and Ge6Al clusters, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921001841
6789 Shi-Ying Lv, Qing-Yu Liu, Yan-Xia Zhao, Sheng-Gui He, Photooxidation of Isoprene by Titanium Oxide Cluster Anions with Dimensions up to a Nanosize, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c00326
6790 Tomohiro Umeno, Kazuteru Usui, Satoru Karasawa, π‐Extended Push–Pull‐Type Bicyclic Fluorophores Based on Quinoline and Naphthyridine Frameworks with an Iminophosphorane Fragment, Asian J. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202100015
6791 Diandian Zha, Congming Ma, Peng Ma, et al., Theoretical insight into different energetic groups on the performance of energetic materials featuring RDX ring, Fuel, 294, 120497 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121003732
6792 Hina Andleeb, Lubna Danish, Shiza Munawar, et al., Theoretical and computational insight into the supramolecular assemblies of Schiff bases involving hydrogen bonding and C-H…π interactions: Synthesis, X-ray characterization, Hirshfeld surface analysis, anticancer activity and molecular docking analysis, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021003549
6793 Alice L. R. Sales, Josué M. Silla, Jonas L. Neto, Cleber P. A. Anconi, Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones, J. Mol. Model., 27, 101 (2021) https://link.springer.com/article/10.1007/s00894-021-04719-y
6794 Tabish Jadoon, Tariq Mahmood, Khurshid Ayub, DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes, J. Phys. Chem. Solids (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022369721000949
6795 Youichi Tsuchiya, Yuma Ishikawa, Sang‐Hoon Lee, et al., Thermally Activated Delayed Fluorescence Properties of Trioxoazatriangulene Derivatives Modified with Electron Donating Groups, Adv. Opt. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202002174
6796 Masafumi Tsuyuki, Shunki Furudate, Yuto Kugaya, Satoshi Yabushita, Graphical Transition Moment Decomposition and Conceptual Density Functional Theory Approaches to Study the Fundamental and Lower-Level Overtone Absorption Intensities of Some OH Stretching Vibrations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11619
6797 Mark W. Campbell, Mingbin Yuan, Viktor C. Polites, et al., Photochemical C–H Activation Enables Nickel-Catalyzed Olefin Dicarbofunctionalization, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.0c13077
6798 Shahenur Alam Sakib, Mohammad Forhad Khan, Mohammad Arman, et al., Computer-Based Approaches for Determining the Pharmacological Profile of 5-(3-Nitro-Arylidene)-Thiazolidine-2,4-Dione, Biointerf. Res. Appl. Chem., 11, 13806 (2021) https://doi.org/10.33263/BRIAC116.1380613828
6799 Chuanxi Li, Yingying Ma, Xiao Liu, et al., Synergistic effect of polystyrene nanoplastics and contaminants on the promotion of insulin fibrillation, Ecotoxicol. Environ. Safety, 214, 112115 (2021) https://www.sciencedirect.com/science/article/pii/S0147651321002268
6800 Joshua Donn Laffoon, PART I. RHODIUM-CATALYZED ASYMMETRIC FUNCTIONALIZATION OF ALLYLIC AMINES PART II. HARNESSING KINETIC DRIVING FORCES IN ALKYNE METATHESIS FOR THE SYNTHESIS OF COMPLEX MOLECULAR ARCHITECTURES, PhD dissertation of University of Illinois at Urbana-Champaign (2020) https://www.ideals.illinois.edu/bitstream/handle/2142/109381/LAFFOON-DISSERTATION-2020.pdf
6801 Liu Sifan, Xu Zanxin, Zhang Guangjie, Dong Junxing, Lignan derivatives and a jasmonic acid derivative from the seeds of Orychophragmus violaceus, Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/abs/10.1080/14786419.2021.1886100 (Multiwfn was not properly cited!)
6802 I.K.Petrushenko, N.I.Tikhonov, K.B.Petrushenko, Hydrogen Adsorption on Pillar[6]arene: a Computational Study, Phys. E (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386947721001028
6803 Yingzhe Liu, Tao Yu, Wei-Peng Lai, et al., High energetic and low sensitive 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) crystal: First principles investigations and Hirshfeld surface analysis, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj00170a
6804 Elambalassery G. Jayasree, Chinthu Sukumar, Integrating redox-response in crown ethers by disulfide incorporation: a computational approach, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01761-7
6805 Yuanyuan Shen, Zhengrun Chen, Huaqing Qi, et al., Mechanism analysis of extractive distillation for separation of acetic acid and water based on quantum chemical calculation and molecular dynamics simulation, J. Mol. Liq., 332, 115866 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221005924
6806 Jiandong Guo, Wu Yang, Dongju Zhang, et al., Mechanistic Insights into Formation of All-Carbon Quaternary Centers via Scandium-Catalyzed C–H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c03054
6807 Lijun Geng, Chaonan Cui, Yuhan Jia, et al., Reactivity of Cobalt Clusters Con±/0 with Dinitrogen: Superatom Co6+ and Superatomic Complex Co5N6+, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00483
6808 Jinjian Wang, Guangxia Wang, Chunli Li, et al., Synthesis of All Thiophene-Based [7] Helicenes and Trithienothiepines with Isomeric Location of Sulfur Atoms Based on Intramolecular Selectivity of Deprotonation, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02629
6809 Zhenyu Zhao, Hong Li, Guanlun Sun, et al., Predicting microwave-induced relative volatility changes in binary mixtures using a novel dimensionless number, Chem. Eng. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S000925092100141X
6810 H.Ghazipour, A.Vega, D.Mohammad-Aghaie, et al., Insights on biodiesel blends with alkanol solvents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221005900
6811 Hanlin Gan, Liang Peng, Feng Long Gu, Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study, Catal. Sci. Technol. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cy/d1cy00123j/
6812 Rituparna Hazarika, Bulumoni Kalita, Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01745-7
6813 Long Yu, Lixiang Feng, Li Xiong, et al., Rational Design of Dual-Emission Lanthanide Metal–Organic Framework for Visual Alkaline Phosphatase Activity Assay, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c00134
6814 Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin, Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c01308
6815 Teng Wang, Jingjing Liu, Hongwei Sun, et al., Construction of computer-aided drug design experiment course for postgraduates, Lab. Sci. (2021) https://labsci.nankai.edu.cn/CN/article/downloadArticleFile.do?attachType=PDF&id=1418
6816 Beibei Zhang, Suyu Yang, Deqing Li, et al., Insights into the Regioselective Hydrocarboxylation of Styrenes with CO2 Controlled by the Ligand of Nickel Catalysts, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08845
6817 Lu Li, Chunyan Yu, Cong Yu, et al., Nanocellulose as template to prepare rough-hydroxy rich hollow silicon mesoporous nanospheres (R-nCHMSNs) for drug delivery, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0141813021005493
6818 Seda Gunesdogdu Sagdinc, Banu Kevser Akcay, Salih Zeki Zeki YILDIZ, ilknur Baldan Baldan Işık, Single crystal X-ray structural characterization, Hirshfeld surface analysis, Electronic Properties, NBO, and NLO calculations and vibrational analysis of monomeric and dimeric forms 5-nitro-2-oxindole, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj00264c
6819 Bin Shi, Jiancheng Yu, Tianyu Tang, et al., Study on UV Spectrum and Antioxidant Properties of 3-tert-Butyl-4-hydroxyanisole Molecule, Russ. J. Phys. Chem. A, 95, 343 (2021) https://link.springer.com/article/10.1134/S0036024421020230
6820 Zulqarnain Chaughtai, Muhammad Ali Hashmi, Muhammad Yar, Khurshid Ayub, Electronic structure of polypyrrole composited with low percent of graphene nanofiller, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp03258a
6821 Bo Li, Palanivel Sathishkumar, Feng Long Gu, Tuning the First Hyperpolarizability of Hexaphyrins with Different Connections of Mislinked Pyrrole Units: A Theoretical Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00170a
6822 Ahmed El Hadki, Kubra Ulucan-Altuntas, Hamza El Hadki, et al., Removal of Oxytetracycline by Graphene oxide and Boron-doped Reduced Graphene Oxide: A combined Density Function Theory, molecular dynamics simulation and experimental study, FlatChem (2021) https://www.sciencedirect.com/science/article/abs/pii/S2452262721000179
6823 Xiunan Zhang, Jingkang Wang, Yue Liu, et al., Tunable Emission of Organic Fluorescent Crystals through Polymorphic Manipulation, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c10536
6824 Kamal Ziadi, Theoretical studyof the electric andthemagnetic dipole in UV-Vis and ECD of fluralaner: the folded conformation and the extended conformation, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-261959/v1_stamped.pdf
6825 Yuhang Jiang, Yabei Wu, Jianjun Deng, Zhiyong Wang, Antiaromaticity-aromaticity transition of cyclo[16]carbon upon metal encapsulation, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06256a
6826 Lei Qiao, Dandan Chen, Jun Zhu, et al., [Bi6Mo3(CO)9]4−: A multiple local σ-aromatic cluster containing distorted Bi6 triangular prism, Chem. Commun. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cc/d1cc00734c
6827 Xuan-Rong Chen, Zhen-Min Zhang, Min Luo, et al., Investigation of the crystal structures and magnetic features of two bis(dithiolato)nickelate salts with flexible organic cations, Transit. Metal Chem. (2021) https://link.springer.com/article/10.1007/s11243-021-00452-w
6828 Jian-An Li, Zicun Song, Yitong Chen, et al., Colour-Tunable Dual-Mode Afterglows and Helical-Array-Induced Mechanoluminescence from AIE Enantiomers: Effects of Molecular Arrangement on Formation and Decay of Excited States, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721007580
6829 Wenhui Zhong, Yue Qiu, Hujun Shen, et al., Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c00889
6830 Yan-Hua Liao, Jia Guo, Ping-Ji Deng, et al., Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02039-y
6831 Faiqa Khaliq, Tariq Mahmood, Khurshid Ayub, et al., Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721001273
6832 Jianyong He, Wei Sun, Daixiong Chen, et al., Interface Interaction of Benzohydroxamic Acid with Lead Ions on Oxide Mineral Surfaces: A Coordination Mechanism Study, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.1c00322
6833 Hua-Ming Xiao, Xing Yang, Feng Zheng, et al., Quantitative Analysis of the Relationship of Derivatization Reagents and Detection Sensitivity of Electrospray Ionization-Triple Quadrupole Tandem Mass Spectrometry: Hydrazines as Prototypes, Anal. Chim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0003267021002282
6834 Xueyan Wang, Baoyu Huang, Xiaofang Wu, et al., Enhanced ammonia sensing properties of rGO/WS2 heterojunction based chemiresistive sensor by marginal sulfonate decoration, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521003452
6835 Md Abdus Sabuj, Masrul Huda, Chandra Shekar Sarap, Neeraj Rai, Benzobisthiadiazole-based high-spin donor-acceptor conjugated polymers with localized spin distribution, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00144B
6836 Shanshan Feng, Menghui Yao, Shilin Guo, et al., Understanding the solid-liquid phase equilibrium of 3,5-dimethoxybenzoic acid in thirteen pure solvents by thermodynamic analysis and molecular simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006085
6837 Chengyang Wang, Shengqi Ma, Dandan Li, et al., 3D Printing of Lightweight Polyimide Honeycombs with the High Specific Strength and Temperature Resistance, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c01992
6838 Mostafa Fasihi-Ramandi, Nosrat O. Mahmoodi, Atefeh Ghavidast, et al., Synthesis and exploring the excited-state PES of photochromic hydrogen bond-assembled [2]rotaxane based on 1,3-Diazabicyclo-[3.1.0]hex-3-enes, Res. Chem. Intermed. (2021) https://link.springer.com/article/10.1007/s11164-021-04425-7
6839 Elambalassery G. Jayasree, Sobhana Reshma, Mohanan Aswathy, Computationally unraveling the mechanism and selectivity of five and six membered N‐heterocyclic carbene‐catalyzed alkyne hydrochalcogenation, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26652 (Multiwfn was not properly cited!)
6840 Ilya N. Klyukin, Yulia S. Vlasova, Alexander S. Novikov, et al., Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis, Symmetry, 13, 464 (2021) https://www.mdpi.com/2073-8994/13/3/464
6841 Chenfeng Zhang, Junying Hu, Zhi Yang, et al., Effects of the number of imidazoline ring and the length of alkyl group chain of imidazoline derivatives on corrosion inhibition of carbon steel in HCl solution: Molecular simulation and experimental validation, Petroleum (2021) https://www.sciencedirect.com/science/article/pii/S2405656121000171
6842 Fang Yuan, Zhifang Yang, Xiaoying Zhang, et al., Judicious design functionalized 3D‐COF to enhance CO2 adsorption and separation, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26510
6843 Sheng-Yi Yang, Yuan-Lan Zhang, Fan-Cheng Kong, et al., π-Stacked Donor-Acceptor Molecule to Realize Hybridized Local and Charge-Transfer Excited State Emission with Multi-Stimulus Response, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721009542 (Multiwfn was not properly cited!)
6844 S. M. Turabdzhanov, A. G. Eshimbetov, A. A. Nabiev, L. S. Rakhimova, Problems of Visualization and 3d Modeling in Chemistry: Analysis of Electronodonor Properties and Spatial Complex-Forming Structure of the Obtained Sulfocationite, 11th World Conference “Intelligent System for Industrial Automation” (WCIS-2020) https://books.google.com.hk/books?lr=&id=llUkEAAAQBAJ&oi=fnd&pg=PA262&dq=multiwfn&ots=BpWpHvop36&sig=xHTdppXC6SjyrZOdBCjXrftNbz0&redir_esc=y&hl=zh-CN#v=onepage&q=multiwfn&f=false
6845 Alejandro Martínez-Manjarres, Rodolfo Quevedo, Role of the nucleophilicity of the amino group of benzidines in the synthesis of hemiaminal ethers, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004385
6846 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Tuning fluorescence behavior and ESIPT reaction of 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone by introducing different groups, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321001757
6847 Shidong Zhao, Lishuang Ma, Yanyan Xi, et al., Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO 2 OH and CrOOH: a DFT study, RSC Adv., 11, 11295 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10785a
6848 V. V. Voinova, I. N. Klyukin, A. S. Novikov, et al., Electrochemical Properties of the closo-Decaborate Anion [B10H10]2– and a New Method for Preparation of the [B20H18]2– Anion, Russ. J. Inorg. Chem., 66, 295 (2021) https://link.springer.com/article/10.1134/S0036023621030190
6849 Hui Wang, Hongtong Wang, Xiaoting Zhang, et al., A two-photon fluorescent probe for imaging of mitochondrial cysteine in λ-carrageenan induced arthritis, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S092540052100318X
6850 Maohuai Wang, Wanru Zhai, Sainan Zhou, et al., Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification, Appl. Surf. Sci., 553, 149575 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221006516
6851 Yishan Chen, Lifeng Yao, Fan Wang, Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene, J. Mol. Model., 27, 110 (2021) https://link.springer.com/article/10.1007/s00894-021-04738-9
6852 Fan Tian, Jin Chen, Fengxi Chen, et al., Boosting hydrogen evolution over Ni6(SCH2Ph)12 nanocluster modified TiO2 via pseudo-Z-scheme interfacial charge transfer, Appl. Catal. B, 292, 120158 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321002848
6853 Roberta Bastos Vasques, Marjory Moreira Levy, Matheus Souza Rodrigues, et al., A theoretical and experimental study of phosphate ester inhibitors for AISI 1018 in carbon dioxide‐saturated 3.5 wt% NaCl solution, Mater. Corros. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/maco.202112365
6854 Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh, Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10912
6855 Steve Scheiner, Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01211
6856 Chang Wang, Jianbao Wu, Xinxin Zhao, et al., Lithium Bond-Enhanced Capacity of Dipyridyl Polysulfides for LSBs, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.0c03236
6857 Yuze Zhang, Lijuan Li, Dong Shi, Fugen Song, Multifunctional Mg/Al layered double hydroxides intercalated by sorbate anion via low-cost co-precipitation, Colloid Interf. Sci. Commun., 42, 100396 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2215038221000364
6858 Dan Heng, Haohua Chen, Xiaoqian He, et al., Synergistic Dinuclear Rhodium Induced Rhodium-Walking Enabling Alkene Terminal Arylation: A Theoretical Study, ACS Catal., 11, 3975 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c05554
6859 Lakhya J. Mazumder, Amlan J. Kalita, Shahnaz S. Rohman, et al., Unsupported Donor–Acceptor Complexes of Noble Gases with Group 13 Elements, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00543 (Multiwfn was not properly cited!)
6860 Shi-lin Cao, Wen-yu Zheng, Zhan-peng Chen, et al., Highly Efficient Deamidation of Wheat Gluten by Glucose-Citric Acid-Based Natural Deep Eutectic Solvent: A Potential Effective Reaction Media, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.0c07275 (Multiwfn was not properly cited!)
6861 Sadeghali Bavafa, Alireza Nowroozi, Ali Ebrahimi, The cooperativity and diminutive effects between the cation-π and aerogen bond in some complexes of heterocyclic rings, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1897172
6862 Chang Wang, Jianbao Wu, Xinxin Zhao, et al., Lithium Bond-Enhanced Capacity of Dipyridyl Polysulfides for LSBs, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.0c03236
6863 Yuan Li, Kai Wang, Qing Liao, et al., Tunable Triplet-Mediated Multicolor Lasing from Nondoped Organic TADF Microcrystals, Nano Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.1c00632
6864 Yuanyuan Huang, Dandan Chen, Jun Zhu, Adaptive Aromaticity in Metallasilapentalynes, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00014
6865 Xinghua Wang, Shi-Jun Li, Ya-Nan Wang, et al., Theoretical Model for N-Heterocyclic Carbene-Catalyzed Desymmetrizing [4 + 1] and [4 + 2] Annulations of an Enal and Aryldialdehyde with 1,3-Cyclopentenedione, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c00270
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6867 Shiyun Lin, Qi Ou, Yu Wang, Qian Peng, Zhigang Shuai, Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene–Metal–Amide Complexes: A QM/MM Study, J. Phys. Chem. Lett., 12, 2944 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00020
6868 Lin Zhang, Bin Wang, Yaqi Zhao, et al., Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00404
6869 Surajit Guin, Atish Dipankar Jana, Effect of Alkali Atom Doping on the Electronic Structure and Aromatic Character of Planar and Quasi-Planar Al13+ Clusters, ResearchGate (2021) https://assets.researchsquare.com/files/rs-245868/v1/4569915d-4c07-4c2c-86e6-27f110c0fd65.pdf
6870 Ravi Trivedi, Antara Banerjee, Debashis Bandyopadhyay, Study of electronic structure, stabilities and electron localization behavior of AgPbn (n=1–14) nanoclusters: A first principal investigation, Phys. E (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386947721001089
6871 İskender Muz, Sholeh Alaei, Mustafa Kurban, Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes, Mater. Today Commun., 27, 102252 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821002440
6872 Wenxin Xia, RenfaZhang, Xiaosong Xu, et al., Theoretical studies of novel high energy density materials based on oxadiazoles, ResearchGate (2021) https://assets.researchsquare.com/files/rs-234567/v1_stamped.pdf
6873 Guoyang Zhang, Min Xie, Jing Zhao, et al., Key structural features that determine the selectivity of UV/acetylacetone for the degradation of aromatic pollutants when compared to UV/H2O2, Water Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S004313542100244X
6874 Sheng-Song Li, Yong-Chao Zheng, Xiao-Ming Zhu, et al., A novel BODIPY-based fluorescent probe for sensitive and selective detection of nerve agent simulants through base-assisted photo-induced electron transfer process, Sens. Actuat. B, 337, 129804 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521003737
6875 Ricardo Pino-Rios, Nicolás Montenegro-Pohlhammer, Gloria Cárdenas-Jirón, Assessment of New Expanded Porpholactones as UV/Vis/NIR Chromophores for Dye-Sensitized Solar Cell Applications, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11188
6876 Rania Zaier, Sahbi Ayachi, DFT Molecular Modeling Studies of D-π-A-π-D Type Cyclopentadithiophene-Diketopyrrolopyrrole Based Small Molecules Donor Materials for Organic Photovoltaic Cells, Optik (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621004976
6877 Bin Hu, Wen-luan Xie, Yu-ting Wu, et al., Mechanism study on the formation of furfural during zinc chloride-catalyzed pyrolysis of xylose, Fuel, 295, 120656 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121005329
6878 Huiping Tang, Wencai Cheng, Yunpeng Yi, et al., Nano zero valent iron encapsulated in graphene oxide for reducing Uranium, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521006986
6879 Wu-Ji Lai, Jia-Hao Lu, Li-He Jiang, et al., Structural stabilities and transformation mechanism of rhynchophylline and isorhynchophylline in aqueous and methanol solution based on high-performance liquid chromatography and density functional theory, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004312
6880 Asmaa M. Fahim, Amr Mohamed, Medhat A. Ibrahim, Experimental and theoretical studies of some propiolate esters derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004129
6881 Tongmeng Han, Di Zheng, Peng Song, Yong Ding, Theoretical study on fluoroethylene carbonate as an additive for the electrolyte of lithium ion batteries, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421002219 (Multiwfn was not properly cited!)
6882 Hao Wang, Hoimin Jung, Fangfang Song, et al., Nitrene-mediated intermolecular N–N coupling for efficient synthesis of hydrazides, Nat. Chem. (2021) https://www.nature.com/articles/s41557-021-00650-0
6883 Tanushree Sutradhar, Anirban Misra, Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11101 (Multiwfn was not properly cited!)
6884 Surjit Bhai, Bishwajit Ganguly, Role of pH in The Stability of Cytosine-Cytosine Mismatch and Canonical AT & GC Base Pairs Mediated With Silver Ion: A DFT Study, ResearchGate (2021) https://assets.researchsquare.com/files/rs-305071/v1/a929a65a-2741-44ef-ba88-b07a0c11247f.pdf
6885 Pampa Maity, Barnali Naskar, Chitrangada Das Mukhopadhyay, et al., Highly selective and sensitive benzo-imidazo-pyrrolo[3,4-c] pyridines based chemosensor for iron, DFT calculation and its biological application, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004117
6886 Yoshimi Kato, Luqing Lin, Masahiro Kojima, et al., Development of Pseudo-C2-symmetric Chiral Binaphthyl Monocarboxylic Acids for Enantioselective C(sp3)–H Functionalization Reactions under Rh(III) Catalysis, ACS Catal., 11, 4271 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00765
6887 Min Wang, Qi Wang, Junzheng Wang, et al., Homogenous Liquid–Liquid Extraction of Au(III) from Acidic Medium by Ionic Liquid Thermomorphic Systems, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c00497
6888 Li Yu, Li Wang, Yunkang Liu, et al., Pyrolyzed carbon derived from red soil as an efficient catalyst for cephalexin removal, Chemosphere, 277, 130339 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521008092
6889 Lijing Gong, Cheng Ma, Jinkai Lv, et al., Electronic structure and first hyperpolarizability of triple helicene compounds, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004646
6890 DeGuang Liu, ZheYuan Xu, Haizhu Yu, Yao Fu, Mechanistic Insights into the Nickel-Catalyzed Regioselective Carboxylation of Allylic Alcohols, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00789
6891 Sheng Geng, Xiaoling Liu, Hanjun Ma, et al., Multi-scale stabilization mechanism of pickering emulsion gels based on dihydromyricetin/high-amylose corn starch composite particles, Food Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S030881462100666X
6892 Yan Ding, Kangping Cui, Zhi Guo, et al., Manganese peroxidase mediated oxidation of sulfamethoxazole: Integrating the computational analysis to reveal the reaction kinetics, mechanistic insights, and oxidation pathway, J. Hazard. Mater., 415, 125719 (2021) https://www.sciencedirect.com/science/article/abs/pii/S030438942100683X
6893 Yan-Zhen Zheng, Hong Chen, Yu Zhou, Yu-Cang Zhang, Combination of FTIR and DFT to study the structure and hydrogen-bond properties of alkylammonium-based ILs and DMSO mixtures, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222100667X
6894 Di Wu, Jiulong Li, Yuntian Xiao, et al., New Salts and Cocrystals of Pymetrozine with Improvements on Solubility and Humidity Stability: Experimental and Theoretical Study, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00009
6895 Weixing Li, Imanol Usabiaga, Camilla Calabrese, et al., Characterizing the lone pair···π-hole interaction in complexes of ammonia with perfluorinated arenes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00451d
6896 Huijun Li, Sancan Han, Bowen Lyu, et al., Tunable light emission from carbon dots by controlling surface defects, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1001841721001819
6897 Sungwon Kim, Youngsam Kim, Jaeseung Kim, et al., Ultrafast carrier-lattice interactionsand interlayer modulationsof Bi2Se3 by X-ray free electron laser diffraction, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2103/2103.11601.pdf
6898 Xueying Liu, Yanyan Liu, Xueliang Wang, et al., Study on the Molecular Structure and Chemical Properties of the Polyoxypregnane Derivatives 11α-O-2-methylbutyryl-12β-O-tigloyl Tenacigenin B and 11α,12β-O-ditigloyl Tenacigenin B by Combining Experimental and Theoretical Methods, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602100483X
6899 Jun-Hong Zhou, Li Zhaob, Liang-Wei Shi, Pei-Cheng Luo, Two models to estimate the density of organic cocrystals, RSC Adv., 11, 12066 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10241e
6900 Nicholas Dimakis, Om Vadodaria, Korinna Ruiz, Sanju Gupta, Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules, Appl. Surf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221006218
6901 Hemanth Haridas, Rational Construction of Organic Electronic Devices based on s-indacene fragments, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Rational_Construction_of_Organic_Electronic_Devices_Based_on_S-Indacene_Fragments/14267333
6902 Pan-Pan Chen, Pengchen Ma, Xue He, et al., Computational Exploration of Ambiphilic Reactivity of Azides and Sustmann’s Paradigmatic Parabola, J. Org. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.joc.1c00239
6903 Changjiao Shang, Chaofan Sun, Yuanzuo Li, Theoretical study on the ESIPT processes and fluorescence properties of 2-(1H-Benzimidazol-2-yl)phenol-based derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005032
6904 Xinglei Zhang, Lixia Zhu, Zhengran Wang, et al., Theoretical investigation of fluorescence changes caused by methanol bridge based on ESIPT reaction, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/abf131/meta
6905 Maryum Munira, Muhammad Yar, Faiza Ahsan, Khurshid Ayub, Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne), J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000796 (Multiwfn was not properly cited!)
6906 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, Characterization of the binding affinity between some anti-Parkinson agents and Mn2+, Fe3+ and Zn2+ metal ions: A DFT insight, Inorg. Chem. Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1387700321001416
6907 Gerzon E. Delgado, Asiloé J. Mora, Luis E. Seijas, et al., Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004944
6908 Agnes Lincy Arokiyanathan, Senthilkumar Lakshmipathi, Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines, Theor. Chem. Acc., 140, 36 (2021) https://link.springer.com/article/10.1007/s00214-021-02732-1
6909 Xuening Zhou, Lihua Kang, A DFT study of graphene-FeNx (x = 4, 3, 2, 1) catalysts for acetylene hydrochlorination, Colloid. Surf. A, 618, 126495 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721003642
6910 Ruo‐Ya Wang, Jing‐Xuan Zhang, Xue‐Lian Jiang, et al., Understanding the Electronic Structure and Stability of BnXn0/2‐ (n = 4, 6; X = H, F, Cl, Br, I, At, Ts) Clusters, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100072
6911 Hao-Ran Sun, Jia-Jia Wang, Bo Zhen, et al., Hypseudohenrins I − K: three new polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, J. Asian Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/full/10.1080/10286020.2021.1906232
6912 Liang Song, Chong Zhang, Cheng-Guo Sun, Stabilization mechanisms of three novel full-nitrogen molecules, Monatsh. Chem. (2021) https://link.springer.com/article/10.1007/s00706-021-02755-1
6913 Sanjeev Kumar K, Arockiaraj M., A Esokkiya, et al., Ion-Pair Facilitated Non-Enzymatic Electrochemical Sensing of Cadaverine and Putrescine, J. Electrochem. Soc. (2021) https://iopscience.iop.org/article/10.1149/1945-7111/abf263/meta
6914 Bassim Mounssef Jr., Sara Figueirêdo de Alcântara Morais, Ana Paula de Lima Batista, DFT study of H2 adsorption at Cu-SSZ-13 zeolite: a cluster approach, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00422k/
6915 Victor N. Khrustalev, Anna O. Savchenko, Anna I. Zhukova, et al., Attractive fluorine···fluorine interactions between perfluorinated alkyl chains: a case of perfluorinated Cu(II) diiminate Cu[C2F5–C(NH)–CF=C(NH)–CF3]2, Zeitschrift für Kristallographie - Crystalline Materials (2021) https://www.degruyter.com/document/doi/10.1515/zkri-2021-2009/html
6916 Xuejun Liu, Xingchen Fan, Yuxing Wu, et al., Experimental and theoretical study on the hydrogen bond interactions between ascorbic acid and glycine, Zeitschrift für Physikalische Chemie (2021) https://www.degruyter.com/document/doi/10.1515/zpch-2020-1754/html
6917 Wei Wang, Shuangxi Zhou, Rui Li, et al., Preparation of magnetic powdered carbon/nano-Fe3O4 composite for efficient adsorption and degradation of trichloropropyl phosphate from water, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421007299
6918 José Maria López-de-Luzuriaga, Miguel Monge, Maria Elena Olmos, et al., Computational Prediction of Au(I)-Pb(II) Bonding in Coordination Complexes and Study of the Factors Affecting to the Formation of Au(I)-E(II) (E = Ge, Sn, Pb) Covalent Bonds, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00325a/
6919 Karol R. Francisco, Carmine Varricchio, Thomas J. Paniak, et al., Structure Property Relationships of N-Acylsulfonamides and Related Bioisosteres, Eur. J. Med. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0223523421002488
6920 Jialu L. Chen, Ruiqin Q. Zhang, Strong Interaction between Cyclo[18]Carbon and Graphene, Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100022
6921 Yang Gao, Rui Wang, Jiehong Lei, et al., Fully Active Nitrogen Energetic Chains Mg2(N5)2N2[Mg2(N5)2N2]n under Ambient Conditions, Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202000283
6922 Kunqi Gao, Rui Zhao, Li Sheng, A theory study about a novel neutral noble gas compound F4XeOsF4, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06450e/ (Multiwfn was not properly cited!)
6923 Xiuning Liang, Hua Fang, Theoretical investigations on forward–backward ESIPT processes of three fluorophores deriving from 2-(2′-hydroxyphenyl)thiazole, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007/s43630-021-00036-8
6924 Anjali Maan, Ramling S. Mathpati, Vikas Ghule, Srinivas Dharavath, Effect of Multiple Oxadiazole Rings with Nitro and Nitramino Functionalities on Energetic Properties: Computational Analysis of Structure-Property Relationship, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00738f/
6925 Diego Cortés-Arriagada, Sebastián Miranda-Rojas, Francisca Cid-Mora, Alejandro Toro-Labbé, First-principles study of hybrid nanostructures formed by deposited phthalocyanine/porphyrin metal complexes on phosphorene, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006759
6926 Qi Zhou, Zhongchuan Tan, Desen Yang, et al., Improving the Solubility of Aripiprazole by Multicomponent Crystallization, Crystals, 11, 343 (2021) https://www.mdpi.com/2073-4352/11/4/343
6927 Ailing Han, Yayu Yang, Xia Li, et al., Self-Assembled Copper Nanoclusters for Electrocatalytic Glucose Oxidation, ACS Appl. Nano Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c00467
6928 Jie Wang, Dongni Zhao, Yuanyuan Cong, et al., Analyzing the Mechanism of Functional Groups in Phosphate Additives on the Interface of LiNi0.8Co0.15Al0.05O2 Cathode Materials, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.0c21535
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6930 Maria Haimerl, Martin Piesch, Gábor Balázs, et al., Reactivity of Cu(I) Nacnac Complexes Toward Polypnictogen Compounds, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00215
6931 Zahra Hajiahmadi, Zahra Tavangar, Proposing a new complexing agent for cyanide-free silver electroplating through a comprehensive computational study of dimethyl hydantoin, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1895436
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6933 Jueying Sun, Minghan He, Weiquan Zhao, et al., Endowing water-based polyacrylics adhesives with enhanced water-resistant capability by integrating with tannic acid, React. Funct. Polym. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1381514821000821
6934 Flávio O. Sanches-Neto, Bruno Ramos, Arlen M. Lastre-acosta, et al., Aqueous Picloram Degradation by Hydroxyl Radicals: Unveiling Mechanism, Kinetics, and Ecotoxicity through Experimental and Theoretical Approaches, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521008717
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6936 Beata Kizior, Jarosław J. Panek, Bartłomiej M. Szyja, Aneta Jezierska, Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car–Parrinello Molecular Dynamics, Symmetry, 13, 564 (2021) https://www.mdpi.com/2073-8994/13/4/564/htm
6937 Maria Akram, Sabir Ali Siddique, Javed Iqbal, et al., End-capped Engineering of Bipolar Diketopyrrolopyrrole Based Small Electron Acceptor Molecules for High Performance Organic Solar Cells, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001018 (Multiwfn was not properly cited!)
6938 S. M. Hosseini, N. Falahati, A. Gutiérrez, et al., On the properties of N-methyl-2-pyrrolidonium hydrogen sulfate ionic liquid and alkanol mixtures, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006528
6939 Micael Nunes Melo, Fernanda Menezes Pereira, Matheus Alves Rocha, et al., Chitosan and chitosan/PEG nanoparticles loaded with indole-3-carbinol: Characterization, computational study and potential effect on human bladder cancer cells, Mater. Sci. Eng. C (2021) https://www.sciencedirect.com/science/article/abs/pii/S0928493121002289
6940 Jiehuan Chen, Ningning Tang, Jiadong Zhou, et al., Coexistence of Parallel and Rotary Stackings in the Lamellar Crystals of a Perylene Bisimide Dyad for Temperature-Sensitive Bicomponent Emission, J. Phys. Chem. Lett., 12, 3373 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00674
6941 Bin Liu, Jucai Yang, Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGenλ with n = 1–13 and λ = −1, 0, and +1, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00501
6942 Jiguang Du, Gang Jiang, An aromatic Ca2B8 complex for reversible hydrogen storage, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S036031992100906X
6943 Xiaoyang Liu, Kathryn E. O’Harra, Jason E. Bara, C. Heath Turner, Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01508
6944 Jiří Doležal, Sofia Canola, Pablo Merino, Martin Švec, Exciton-Trion Conversion Dynamics in a Single Molecule, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c01318
6945 Shang Wang, Yan Xu, Xiao-Wei Yu, Propeptide in Rhizopus chinensis Lipase: New Insights into Its Mechanism of Activity and Substrate Selectivity by Computational Design, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.1c00721
6946 Yangyang Ren, Fengniu Lu, Feiyao Qing, et al., A structural, mechanistic, and kinetic study of the dehydrofluorination of 1,1,1,3,3-pentafluoropropane in the absence of catalyst, J. Fluor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022113920304206
6947 Yuhong Li, Mingyue Ruan, Hongshan Chen, Decorating electron redundant SinAl12–nN12 (n = 1, 2) nanocages with superalkalis M3O (M = Li, Na, K): excess electron D-A frameworks and nonlinear optical properties, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1909161
6948 Liang Xu, Yanhang Xiong, Ling Wang, et al., A novel method for selective recovery of indium from end-of-life liquid crystal displays by 15-crown-5 ether and its derivatives, Hydrometallurgy, 202, 105601 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304386X21000505
6949 Bingrui Ma, Shuaishuai Xin, Yanjun Xin, et al., Visible-light-driven photoelectrocatalytic degradation of p-chloronitrobenzene by BiOBr/TiO2 nanotube arrays photoelectrodes: Mechanisms, degradation pathway and DFT calculation, Sep. Purf. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621004111
6950 Ling-Yang Wang, Ming-Yu Zhao, Fan-Zhi Bu, et al., Cocrystallization of Amantadine Hydrochloride with Resveratrol: The First Drug–Nutraceutical Cocrystal Displaying Synergistic Antiviral Activity, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01673 (Multiwfn was not properly cited!)
6951 Zhuhao Huo, Siqi Wang, Qi Zou, et al., Radiolysis of cardiovascular drug atenolol in aqueous solution by electron beam: Effect of water components and persulfate addition, Rad. Phys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0969806X21001080
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6953 Alexandra V. Krivitskaya, Maria G. Khrenova, Boronic Acids as Prospective Inhibitors of Metallo-β-Lactamases: Efficient Chemical Reaction in the Enzymatic Active Site Revealed by Molecular Modeling, Molecules, 26, 2026 (2021) https://www.mdpi.com/1420-3049/26/7/2026
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6956 Ibon Alkorta, Cristina Trujillo, Goar Sánchez-Sanz, José Elguero, Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH), Crystals, 10, 137 (2020) https://www.mdpi.com/2073-4352/10/2/137
6957 Najet Aouled Dlala, Younes Bouazizi, Houcine Ghalla, Naceur Hamdi, DFT Calculations and Molecular Docking Studies on a Chromene Derivative, J. Chem., 2021, 6674261 https://www.hindawi.com/journals/jchem/2021/6674261/
6958 Hang Zhou, Xianfeng Yi, Yu Hui, et al., Isolated boron in zeolite for oxidative dehydrogenation of propane, Science, 372, 76 (2021) https://science.sciencemag.org/content/372/6537/76.abstract
6959 Ivaylo Tankov, Rumyana Yankova, DFT calculations on the molecular geometry, electronic structure and intermolecular interactions for the ionic salt hydrate Cs2Ni(SeO4)2.4H2O, J. Chem. Technol. Metallurgy, 3, 467 (2021) https://dl.uctm.edu/journal/node/j2021-3/2_20-25p467-487.pdf
6960 J. M. Flores-Álvarez, D. Cortés-Arriagada, J. Reyes-Gómez, et al., 2-Mercaptobenzothiazole modified carbon paste electrode as a novel copper sensor: an electrochemical and computational study, J. Electroanal. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S1572665721002344
6961 Baizhong Sun, Chuanqun Liu, Deyong Che, et al., Density functional theory–based investigation of CaO/char catalyzing the transformation of NH3 to N2, J. Anal. Appl. Pyrolsis, 156, 105124 (2021) https://www.sciencedirect.com/science/article/pii/S0165237021001108
6962 M Smitha, Y. Sheena Mary, Y. Shyma Mary, et al., Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021005305
6963 Wen Liu, Guochun Lv, Chenxi Zhang, Xiaomin Sun, Mechanism of secondary organic aerosol formation from the reaction of isoprene with sulfoxy radicals, Environ. Sci. Pollut. Res. (2021) https://link.springer.com/article/10.1007/s11356-021-13539-9
6964 Yalun Wang, Hui Rong, Xiuhui Zhang, et al., Influences of Bu‐NENA and BDNPA/F Plasticizers on the Properties of Binder for High‐Energy NEPE Propellants, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202000228
6965 Dan Sun, Wei Li, Runzhi Wei, et al., Theoretical Evaluation of 2-aminofluorenic Double Schiff Base Corrosion Inhibitor Based on Quantum Chemistry, J. Chin. Soc. Corros. Protect., 41, 405 (2021) https://www.jcscp.org/article/2021/1005-4537/1005-4537-2021-41-3-405.shtml (Multiwfn was not properly cited!)
6966 S. Christopher Jeyaseelan, A. Milton Franklin Benial, Quantum Chemical, Spectroscopic investigations, Molecular docking and Cytotoxic evaluation of 1-Methyl-indole-3-carboxaldehyde, Chem. Data Collect. (2021) https://www.sciencedirect.com/science/article/pii/S2405830021000525
6967 Xiaoyang Liu, Kathryn E. O’Harra, Jason E. Bara, C. Heath Turner, Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c10259
6968 Shuai Mao, Shuaiqi Ning, Xuexin Zhang, et al., The enhanced photocatalytic activity of ultrasonic spray reduction of silver nanoclusters over lamellar graphite carbon nitride: Interface reaction, theoretical calculation and degradation pathway, Adv. Powder Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0921883121001564 (Multiwfn was not properly cited!)
6969 Rabindranath Lo, Debashree Manna, Pavel Hobza, Cyclo[n]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01161
6970 Mei Zhang, Hongli Wu, Jinjin Yang, Genping Huang, A Computational Mechanistic Analysis of Iridium-Catalyzed C(sp3)–H Borylation Reveals a One-Stone–Two-Birds Strategy to Enhance Catalytic Activity, ACS Catal., 11, 4833 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00389
6971 Mojtaba Ghaffari, Hamid Reza Masoodi, Sotoodeh Bagheri , Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds, J. Mol. Model., 27, 119 (2021) https://link.springer.com/article/10.1007/s00894-021-04724-1
6972 Vineet Kumar Singh, Anshu Shrivastava, Ashutosh Gupta, Complexation of Mono-anionic Bidentate Ligand Dithiocarbamate with σ-Aromatic M3+ Clusters: A DFT Study, J. Chem. Sci., 133, 33 (2021) https://link.springer.com/article/10.1007/s12039-021-01895-5
6973 Xianglong He, Yanjing Gao, Jun Nie, Fang Sun, Methyl Benzoylformate Derivative Norrish Type I Photoinitiators for Deep-Layer Photocuring under Near-UV or Visible LED, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c02868
6974 José L. Trenzado, Ylenia Rodríguez, Alberto Gutiérrez, et al., Experimental and Molecular Modeling Study on the Binary Mixtures of [EMIM][BF4] and [EMIM][TFSI] Ionic Liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221007765
6975 Sitong Chen, Wenquan Zhang, Yi Wang, Qinghua Zhang, [1,2,4]Triazolo[4,3-b]pyridazine as a building block towards low-sensitivity high-energy materials, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721012213
6976 Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01770-6
6977 Sara Heidarian, Fatemeh Azarakhshi, Maryam Anafcheh, Prediction of procarbazine adsorption on the hydroxyethyl cellulose: A density functional theory study, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001092
6978 Hongbin Zhan, Yi Wang, Zixian Li, et al., Investigating the Influence of Electronic Effects of Functional Groups on the Fluorescence Mechanism of Probes in Water Samples, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00108
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6980 Donatella Loru, Amanda L Steber, Pablo Pinacho, et al., How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene-water and phenanthridine-water clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00898f/
6981 Can Leng, Sheng You, Yubing Si, et al., Unraveling the Mechanism of Near-Infrared Thermally Activated Delayed Fluorescence of TPA-Based Molecules: Effect of Hydrogen Bond Steric Hindrance, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00739
6982 Rubab Sikandar, Afifa Farhat, Rasheed Ahmad Khera, et al., Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321000875
6983 M. Latha Beatrice, S. Mary Delphine, M. Amalanathan, et al., Molecular Structure, Spectroscopic, Fukui function, RDG, Anti-microbial and Molecular Docking analysis of higher concentration Star Anise content compound Methyl 4-methoxybenzoate-DFT Study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005147 (Multiwfn was not properly cited!)
6984 S. Sarala, S.K. Geetha, S. Muthude, Fazilath Basha Asif, Vibrational Spectra and Wavefunction investigation for Antidepressant drug of Amoxapine based on Quantum Computational studies, Chem. Data Collect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405830021000537 (Multiwfn was not properly cited!)
6985 Yanbo Li, Weiye Chen, Long Zhu, et al., Intramolecular CH3-Migration-Controlled Cation Reactions in the VUV Photochemistry of 2-Methyl-3-Buten-2-ol Investigated by Synchrotron Photoionization Mass Spectrometry and Theoretical Calculations, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00490e/
6986 Ce Hao, Yuehui Li, Yantao Shi, et al., Insight into the existing form of glycolaldehyde in methanol solution: an experimental and theoretical investigation, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00252j/
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6989 Xianlu Cui, Qianqian Li, Lei Yao, et al., Mechanistic Study of the N-Quaternized Pyridoxal-Catalyzed Biomimetic Asymmetric Mannich Reaction: Insights into the Origins of Enantioselectivity and Diastereoselectivity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00381
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6992 D. Jayareshmi, H. Marshan Robert, D. Aruldhas, Elucidation of the structure, spectroscopic techniques and quantum chemical investigations on nonlinear optical material 2-hydroxy-5-methylbenzaldehyde, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005597
6993 Alan Leone de Araujo Oliveira, Luiz Guilherme Machado de Macedo, Yuri Alves de Oliveira Só, et al., Nature and role of the weak intermolecular bond in enantiomeric conformations of H2O2-Noble gas adducts: a chiral prototypical model, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d0nj06135b/
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6995 Xiaoqing Zhu, Wenbin Fan, Wei Ren, Yongle Li, Mechanisms of Molecular Ferroelectrics Made Simple, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2104/2104.02917.pdf
6996 Ashwini Dolle, Marimuthu Vijayasarathy, Shamasoddin Shekh, et al., The Redox-Active Conopeptide Derived from the Venom Duct Transcriptome of Conus lividus Assists in the Oxidative Folding of Conotoxin, Biochemistry (2021) https://pubs.acs.org/doi/abs/10.1021/acs.biochem.1c00090
6997 Anna Grabarz, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner, Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment, Molecules, 26, 2116 (2021) https://www.mdpi.com/1420-3049/26/8/2116
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7011 S. Sangeetha Margreat, S. Ramalingam, Helmi Mohammed Al-Maqtari, et al., Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one, Chem. Data Collect., 33, 100701 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405830021000550
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7013 Abhishek Mishra, Ravi Kumar, Prem Lama, Ramesh K.Metre, Octanuclear Organotin Copper Sulfide Cage [(RSnCu)4(μ3-S)8]∙2CHCl3 (R = 2-phenylazophenyl) Assembled using Intramolecular Coordination Approach: Synthesis, Structure and DFT-NBO-AIM Analysis, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005913
7014 Yanhong Zhang, Bin Zhu, Wei-Jie Ji, et al., Insight into the Formation of Cocrystals of Flavonoids and 4,4′-Vinylenedipyridine: Heteromolecular Hydrogen Bonds, Molar Ratio, and Structural Analysis, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01595
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7018 Chao Wang, Hui Juan Koh, Zhaochao Xu, Xiaogang Liu, Theoretical studies on triplet formations in nitrobenzoxadiazole (NBD) derivatives: The impact of donor group and heteroatom substitution, Results in Chem., 3, 100116 (2021) https://www.sciencedirect.com/science/article/pii/S2211715621000217?via%3Dihub
7019 Yu Zhang, Xiao-Qin Lu, Miao Yan, Si-Dian Li, Perfect Spherical Tetrahedral Metallo-Borospherene Ta4B18 as a Superatom Following the 18-Electron Rule, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00828
7020 Xu Lian, Zhirui Ma, Zhonghan Zhang, et al., Fluorination-Guided Li-Anchoring Behaviors on Phthalocyanines, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c00831
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7042 Hao Li, Cong Wang, Meihua Shou, et al., Introducing a Surface-Enhanced-Raman-Scattering Enhancer for Experimental Estimation of the Debye Screening Length in Organic Field-Effect Transistors, ACS Appl. Electron. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaelm.1c00148
7043 Atazaz Ahsin, Khurshid Ayub, Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K ) clusters as excess electron compounds for remarkable static and dynamic NLO response, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000917
7044 Cheng Zhang, Xihao Pan, Siyao Cheng, et al., Tetraphenylethylene-Vitamin E Conjugates as Sensitive Aggregation-Induced Emission Probes for Selective Detection of Explosive FOX-7, Anal. Chim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0003267021003512
7045 Wangjun Guo, Hongli Liu, Jianqun Liu, et al., The influence of fluorinated position on the performance of isoindigo-based polymer solar cells, Synthetic. Met., 277, 116768 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0379677921000734
7046 Farhad Fereydooni Naghani, Saeedreza Emamian, Karim Zare, Exploring influence of fluorine substitution on the strength and nature of halogen bond between iodobenzene and hydrogen cyanide, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4213
7047 Mei Ni, Xiuning Liang, Hua Fang, A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4216
7048 Akbar Hassanpour, Parvaneh Delir Kheirollahi Nezhad, Akram Hosseinian, et al., Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20 and its C20‐nAln heterofullerene analogous (n = 1–5) using DFT, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4198
7049 Jiuxing Wang, Congcong Zhao, Long Zhou, et al., An Effective Strategy to Design a Large Bandgap Conjugated Polymer by Tuning the Molecular Backbone Curvature, Macromol. Rapid Commun. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/marc.202000757
7050 Vinnarasi Saravanan, Akilan Rajamani, Shankar Ramasamy, et al., Epigenetically modified nucleobases (5hmc, 5fc, and 5caC) interaction with boron and nitrogen doped porous graphene (B/N-pGr) as promising materials for biosensing application: A density functional theory calculations, Environ. Res., 197, 111133 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013935121004278
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7052 Tyler James Pearson, Utilizing Spin-Orbit Coupling to Manipulate the Properties of Inorganic Compounds, PhD dissertation of Northwestern University (2021) https://search-proquest-com.d12243.top/docview/2511286529/fulltextPDF/64499825FE9446B8PQ/1?accountid=14496
7053 Zhi-You Wei, Li-Jiang Yang, Shi-Yan Gong, et al., Comparison of the Microsolvation of CaX2 (X = F, Cl, Br, I) in Water: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00573
7054 Yu Zhang, Min Xie, Fufei Sun, et al., Proton Transfer in Nitromethane–Ammonia Clusters under VUV Single-Photon Ionization Explored by Infrared Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00255
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7056 Xiaoyu Ji, Hongfei Gao, Shuai Zhang, et al., Fine-diameter Si–B–C–N ceramic fibers enabled by polyborosilazanes with N–methyl pendant group, J. Eur. Ceram. Soc. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0955221921002880
7057 Yuhao Zhang, Mengqi Liu, Mengmeng Liu, et al., Fundamental research on the influence of mercaptan and thioether structure on the solvent extraction of fluid catalytic cracking naphtha, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621004597 (Multiwfn was not properly cited!)
7058 Kunlu Liu, Min Wang, Yubo Zhou, et al., Exploration of the cofactor specificity of wild-type phosphite dehydrogenase and its mutant using molecular dynamics simulations, RSC Adv., 11, 14527 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra00221j
7059 Claire E. Dickerson, Han Guo, Guo-Zhu Zhu, et al., Optical Cycling Functionalization of Arenes, J. Phys. Chem. Lett., 12, 3989 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00733
7060 Benben Huang, Mengzhou Yang, Xin Lei, et al., A comparative study on the reactivity of cationic niobium clusters with nitrogen and oxygen, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1001841721002618
7061 Jing Deng, Cheng Ye, Anhong Cai, et al., S-doping α-Fe2O3 induced efficient electron-hole separation for enhanced persulfate activation toward carbamazepine oxidation: Experimental and DFT study, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721014479 (Multiwfn was not properly cited!)
7062 Chengmin Gui, Ruisong Zhu, Guoxuan Li, et al., Natural Gas Dehydration with Ionic-Liquid-Based Mixed Solvents, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c01240
7063 Olabisi Suleiman, Dipak Panthi, Olajumoke Adeyiga, Samuel O. Odoh, Methane C–H Activation by [Cu2O]2+ and [Cu3O3]2+ in Copper-Exchanged Zeolites: Computational Analysis of Redox Chemistry and X-ray Absorption Spectroscopy, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03693
7064 Yu.V.Serenko, N.V.Yudin, R.T.Gritcenko, et al., Competitive processes of Tributyl phosphate degradation IN HNO3-SATURATED solution in isopar-m during radiolysis and aging, Rad. Phys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0969806X21001456
7065 Hao-jie Li, Jian-chao Liu, Li Yang, et al., Theoretical predict structure and property of the novel CL-20/2,4-DNI cocrystal by systematic search approach, Def. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S2214914721000611
7066 Gernot Frenking, Israel Fernández, Nicole Holzmann, et al., Metal–CO Bonding in Mononuclear Transition Metal Carbonyl Complexes, JACS Au (2021) https://pubs.acs.org/doi/full/10.1021/jacsau.1c00106
7067 Kai Chen, Qian Wang, Yaojia Fu, et al., Weak interaction-alleviated toxicity of aromatic compounds in EPS matrices: quantifying the noncovalent bonding-to-EPS ecoservice chain, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421007883
7068 Wufeng Jiang, Fan Wu, Ge Gao, et al., Absorption performance and reaction mechanism study on a novel anhydrous phase change absorbent for CO2 capture, Chem. Eng. J., 420, 129897 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721014819
7069 Aleksei A. Titov, Alexander F.Smol'yakov, Oleg A.Filippov, Heterobimetallic Silver(I) and Copper(I) pyrazolates supported with 1,1′-bis(diphenylphosphino)ferrocene, J. Organomet. Chem., 942, 121813 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21001340
7070 Yu Shi, Hongli Wu, Genping Huang, Rhodium(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Amination of Allylic Carbonates: A Computational Study, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00370d
7071 Toshiro Takao, Hidenori Suzuki, Ryuichi Shimogawa, Syntheses and Properties of Triruthenium Polyhydrido Complexes Composed of 1,2,4-tri-tert-butylcyclopentadienyl and p-Cymene Ruthenium Units, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00094
7072 Mengyu Hu, Andrei A. Sukhanov, Xue Zhang, et al., Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c02071
7073 Hongling Zhang, Mingzhu Xia, Fengyun Wang, et al., Adsorption properties and mechanism of montmorillonite modified by two Gemini surfactants with different chain lengths for three benzotriazole emerging contaminants: Experimental and theoretical study, Appl. Clay Sci., 207, 106086 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169131721001101
7074 Yuchen Zhang, Xue Zhang, Shengming Ma, Stretchable chiral pockets for palladium-catalyzed highly chemo- and enantioselective allenylation, Nat. Commun., 12, 2416 (2021) https://www.nature.com/articles/s41467-021-22498-1
7075 Sudhir M.Hiremath, Vibrational, electronic and reactivity insight on (5-chloro-benzofuran-3-yl)-acetic acid hydrazide: A Spectroscopic and DFT approach., J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021006128
7076 Qiang Zhao, σ-Hole and σ-lump interactions between gold clusters Aun (n = 2–8) and benzene, J. Mol. Model. (2021) https://link.springer.com/article/10.1007/s00894-021-04756-7
7077 Euijae Lee, Yeongyu Hwang, Yeong Bum Kim, et al., Enantioselective Access to Spirolactams via Nitrenoid Transfer Enabled by Enhanced Noncovalent Interactions, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c02550
7078 Amr Mohamed, Asmaa M. Fahim, Samah Abd Elhamead Ibrahim, Medhat A. Ibrahim, Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01773-3
7079 Nishant Tayade, Sagar M. Mane, Manish P. Tirpude, Jae Cheol Shin, Perspective of Zn3O3 ring cluster via density functional theory, Mater. Today Commun., 27, 102343 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821003354
7080 Wenyu Zhang, Shuguang Xu, Yuan Xiao, et al., The insights into the catalytic performance of rare earth metal ions on lactic acid formation from biomass via microwave heating, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721015990
7081 Mengshi Wang, Yuanheng Wang, Renjian Hu, et al., Intrinsic hydroquinone-functionalized aggregation-induced emission core shows redox and pH sensitivity, Commun. Chem., 4, 55 (2021) https://www.nature.com/articles/s42004-021-00492-4
7082 Renato Pereira Orenha, Vanessa Borges da Silva, Giovanni Finoto Caramori, et al., Design of Anion–π Interactions and Hydrogen Bonds to Recognition of the Chloride, Bromide and Nitrate Anions, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00113b/
7083 Tahereh Nematiaram, Daniele Padula, Alessandro Troisi, Bright Frenkel Excitons in Molecular Crystals: A Survey, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c00645
7084 Na Liu, Jiaxing Liu, Qingzhong Li, Steve Scheiner, Noncovalent bond between tetrel π-hole and hydride, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01245b/
7085 Xuebing Tao, Rong Yang, Yang Xiao, et al., Complexation and Enantioselectivity of Novel Bridge-like Uranyl- 2-((1Z,9Z)-9-(2-Hydroxyphenyl)-3,5,6,8-tetrahydrobenzo[h][1,4,7,10] dioxadiazacyclododecin-2-yl)-5-methoxyphenol with Chiral Organophosphorus Pesticide Enantiomers of R/S-Malathions, Environ. Technol. (2021) https://www.tandfonline.com/doi/abs/10.1080/09593330.2021.1921055 (Multiwfn was not properly cited!)
7086 Maksim Kulichenko, Andrey N. Utenyshev, Konstantin V. Bozhenko, Designing Molecular Electrides from Defective Unit Cells of Cubic Alkaline Earth Oxides, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02710
7087 Prasenjit Das, Pratim Kumar Chattaraj, Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-), Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01783-1
7088 Alexander B. Rozhenko, Andrey A. Kyrylchuk, Yuliia O. Lapinska, et al., Z,E-Isomerism in a Series of Substituted Iminophosphonates: Quantum Chemical Research, Organics (2021) https://www.mdpi.com/2673-401X/2/2/8
7089 K. H. Girish, P. V. Sainnath, Pavankumar B. Rasoor, Structure–property study of pristine and dehydrofluorinated poly(vinylidene fluoride) using density functional theory, Monatshefte für Chemie - Chemical Monthly (2021) https://link.springer.com/article/10.1007/s00706-021-02766-y
7090 Bin Wang, Dongbo Zhao, Tian Lu, et al.,Quantifications and Applications of Relative Fisher Information in Density Functional Theory, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02099
7091 Samira Peymani, Mohammad Izadyar, Foroogh Arkan, et al., The effect of the central metal ion on photovoltaic properties of bacteriochlorin derivatives, Mater. Today Commun., 27, 102367 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821003597
7092 Filip Pawłowski, Joseph Vincent Ortiz, Ionization Energies and Dyson Orbitals of the Iso-electronic SO2, O3, and S3 Molecules from Electron Propagator Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01759
7093 Chenli Wei, Sifan Wang, Jingwen Deng, Study on the synthesis and theoretical calculation of a chlorine‐substituted thiosemicarbazone derivative, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4211 (Multiwfn was not properly cited!)
7094 Masoome Sheikhi, Fatemeh Azarakhshi, Elnaz Sarabadani Tafreshi, Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12277
7095 Xun Han, Min Liu, Hui Huang, Bisheng Tan, Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202100027
7096 Lijun Geng, Baoqi Yin, Hanyu Zhang, et al., Spin accommodation and reactivity of nickel clusters with oxygen: Aromatic and magnetic metalloxocube Ni13O8±, Nano Res. (2021) https://link.springer.com/article/10.1007/s12274-021-3435-7
7097 Yiwei Zhang, Maggie Ng, Michael Ho-Yeung Chan, et al., Synthesis and characterization of photochromic triethylene glycol-containing spiropyrans and their assembly in solution, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00316j/
7098 Lin Yang, Bingbing Zhang, Zhuo Li, et al., Novel axial substituted subphthalocyanine sensitized titanium dioxide H12SubPcB‐OPh2OH/TiO2 photocatalyst: Synthesis, density functional theory calculation, and photocatalytic properties, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6270
7099 Yanrong Jiang, Qinqin Yuan, Wenjin Cao, et al., Gaseous Cyclodextrin-closo-Dodecaborate Complexes ΧCD·[B12X12]2- (Χ = α, β, γ; X = F, Cl, Br, I): Electronic Structures and Intramolecular Interactions, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01131f
7100 Ling Liu, Fangqun Yu, Kaipeng Tu, et al., Influence of atmospheric conditions on the role of trifluoroacetic acid in atmospheric sulfuric acid–dimethylamine nucleation, Atmos. Chem. Phys., 21, 6221 (2021) https://acp.copernicus.org/articles/21/6221/2021/
7101 Mazhar Abbas, Usman Ali, Muhammad Faizan, Muhammad Bilal Ahmed Siddique, Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells, Opt. Quantum Elect., 53, 246 (2021) https://link.springer.com/article/10.1007/s11082-020-02672-3
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7103 Xiuning Liang, Hua Fang, Theoretical insights into the directionality of ESIPT behavior of BTHMB molecule with two proton acceptors in solution, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421003535
7104 Guojing Pei, Wan Xu, Juan Li, Iron- and zinc-mediated reductive coupling of styrenes and alkyl bromides: mechanistic investigation using DFT calculations, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00386k/
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7110 Tuanan C. Lourenço, Luis Gustavo Dias, Juarez L. F. Da Silva, Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c00059
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7112 Kerry Wrighton-Araneda, Diego Cortés-Arriagada, Removal of water-soluble arsenicals with phosphorene oxide nanoadsorbents: A first-principles study, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Removal_of_Water-Soluble_Inorganic_Arsenicals_with_Phosphorene_Oxide_Nanoadsorbents_A_First-Principles_Study/14447982
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7301 Faheem Abbas, Tayyaba Nasir, Muhammad Awais Ahmad, et al., TD-DFT study of small organic molecules based on Boron subphthalocyanines by modifying axial substituents for organic photovoltaics, Int. J. Sci. Res. Pub. (2021) http://www.ijsrp.org/research-paper-0321.php?rp=P11111102
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7303 Stanisław Wacławek, Daniele Silvestri, Vinod V.T. Padil, et al., Selective spectrophotometric determination of peroxydisulfate based on a by-product formation, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521007838
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7307 S. Anitha, S. Krishnan, K. Senthilkumar, V. Sasirekha, A Comparative investigation on the scavenging of 2, 2-diphenyl-1-picrylhydrazyl radical by the natural antioxidants (+) catechin and (-) epicatechin, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021009388
7308 Yachao Wang, Xiaoran Lin, Mei Wang, Effect of an electric field on the molecular properties of tributyrin, tricaproin and tricaprylin: a theoretical study, J. Korean Phys. Chem. (2021) https://link.springer.com/article/10.1007/s40042-021-00208-w
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7310 A. Gokila, S. Ayyappan, Quantum chemical insight properties of glyphosine(N, N-Bis (phosphonomethyl) glycine) – a combined hf and density functional study, Digest Journal of Nanomaterials & Biostructures (DJNB), 16, 535 (2021) https://www.chalcogen.ro/index.php/journals/digest-journal-of-nanomaterials-and-biostructures?id=540amp;catid=8
7311 Полозков Роман Григорьевич, КОЛЛЕКТИВНЫЕ ЯВЛЕНИЯ В КЛАСТЕРНЫХ И ПЛАНАРНЫХНИЗКОРАЗМЕРНЫХ (PHENOMENA IN CLUSTER AND PLANAR LOW-SIZE NANOSTRUCTURES), PhD dissertation (2021) https://disser.herzen.spb.ru/Preview/Vlojenia/000000673_Avtoreferat.pdf
7312 Yanyun Zhao, Xueli Cheng, Nie Kun, et al., Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001870
7313 Queen S.Obu, Hitler Louis, Joseph O.Odey, et al., Synthesis, Spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent., J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010139
7314 Ramin Ansari, Wenhao Shao, Seong-Jun Yoon, et al., Charge Transfer as the Key Parameter Affecting the Color Purity of Thermally Activated Delayed Fluorescence Emitters, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c02943
7315 Wuke Qiu, Shaohui Zheng, Effects of functionalization of Y6 end-groups with electron-withdrawing groups on the photovoltaic properties at the donor-acceptor interfaces of PM6/Y6 OSCs: A theoretical insight, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1566119921001725
7316 Rongbao Liao, Hong Wei, Qijuan Xiong, et al., Crystal Structure and Optical Property of a Cadmium(II) Complex Based on Triphenylamine Derivative—Theoretical and Experimental Investigation, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321003872
7317 Guanzhao Wen, Xianshao Zou, Rong Hu, et al., Ground- and excited-state characteristics in photovoltaic polymer N2200, RSC Adv. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra01474a
7318 Woojin Go, Dongyoung Lee, Yongwon Seo, Synergistic inhibition effects of hydrophilic monomeric substances on CH4 hydrate as revealed by experimental and computational approaches, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721023792
7319 Rushie Mae Cedeno, Ruel Cedeno, Maebienne Anjelica Gapol, et al., Bandgap Modulation in Zr-Based Metal–Organic Frameworks by Mixed-Linker Approach, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00792
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7323 Yan Zhang, Yongsheng Yang, Ying Xue, Elucidating the mechanism and origins of selectivity on catalyst-dependent cyclization reactions to form polycyclic indolines from a theoretical study, RSC Adv., 11, 20622 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra01632f
7324 Bowei Wu, Nathan A. Seifert, Sönke Oswald, et al., Rotational Spectrum and Molecular Structures of the Binary Aggregates of 1,1,1,3,3,3-Hexafluoro-2-propanol with Ne and Ar, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03757
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7326 Ahmed Hassen Shntaif, Zahraa M. Rashi, Zaid H. Al-Sawaff, Fatma Kandemirli, Quantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles, Russ. J. Bioorg. Chem., 47, 777 (2021) https://link.springer.com/article/10.1134/S106816202103016X (Multiwfn was not properly cited!)
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7330 Naoki Ando, Takuya Yamada, Hiroki Narita, et al., Boron-Doped Polycyclic π-Electron Systems with an Antiaromatic Borole Substructure That Forms Photoresponsive B–P Lewis Adducts, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c04251
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7389 Narissa Kanlayakan, Nawee Kungwan, Molecular Design of Amino-type Hydrogen-Bonding Molecules for Excited-State Intramolecular Proton Transfer (ESIPT)-based Fluorescent Probe using TD-DFT Approach, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj01277k
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7475 Mohammed A. Jabed, Julia Zhao, Dmitri Kilin, Tao Yu, Understanding of Light Absorption Properties of the N-Doped Graphene Oxide Quantum Dot with TD-DFT, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c03012
7476 Yuan Feng, Jizhen Zhu, Sixu Wang, et al., Theoretical and Experimental Study of 3-Pentanol Autoignition: Ab Initio Calculation, Shock Tube Experiments, and Kinetic Modeling, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02713
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7478 Bahram Ghanbari, Morteza Zarepour-jevinani, Amir Hossein Mohammadzadeh, Robust fluorogenic non-porphyrin interaction of Zn(II) and Hg(II) naphthadiaza-crown macrocyclic complexes with C60: Spectroscopic and dispersion-corrected DFT study, J. Photochem. Photobiol. A, 418, 113414 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002859
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7480 Saparya Chattaraj, Arunasis Bhattacharyya, Biswajit Sadhu, Role of ‘O’ Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital and density based analyses, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-w0md1
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7483 Lan-Qin Chai, Xiao-Fang Zhang, Li-Jian Tang, Crystallographic, spectroscopic, TD/DFT calculations and Hirshfeld surface analysis of cadmium(II) coordination polymer containing pyridine ring, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011601
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7485 Seyed Mojtaba Mashmoul Moghadam, samie salehi, Mojtaba Tarin, et al., Synthesis, characterization, theoretical studies and cellular cytotoxicity effects of nickel (II) complexes with 3-hydroxyflavene, deferiprone, and maltol chelating ligands, J. Appl. Chem., 16, 139 (2021) https://chemistry.semnan.ac.ir/article_5260.html
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7487 Levie Mweene, Govinda Prasad Khanal, Claude Nambaje, Experimental study on the separation of quartz from pyrite using alginate as a selective depressant substantiated by theoretical analysis on intermolecular bonding, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621009618
7488 Rui Zhang, Ying Xia, Guangbin Dong, Intermolecular [5+2] Annulation between 1-Indanones and Internal Alkynes by Rh-catalyzed C−C Activation, Angew. Chem. Int. Ed. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202106007
7489 Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik, Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-m7dh3
7490 Jiake Fan, Baoyun Ye, Chongwei An, Jingyu Wang, Theoretical calculation on the interaction mechanism between 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide and ammonium perchlorate, J. Energ. Mater. (2021) https://www.tandfonline.com/doi/abs/10.1080/07370652.2021.1948150
7491 Sumayya Pottachola, Arifa Kaniyantavida, Muraleedharan Karuvanthodiyil, DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives, in Density Functional Theory - Recent Advances, New Perspectives and Applications (2021) https://www.intechopen.com/online-first/dft-study-of-structure-and-radical-scavenging-activity-of-natural-pigment-delphinidin-and-derivative
7492 Neha Agarwal, Indresh Kumar, Nazia Siddiqui, Saleem Javed, Experimental spectroscopic and Quantum computational analysis of pyridine-2,6-dicarboxalic acid with Molecular docking studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011789
7493 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Reduction Mechanism of Np(VI) with Phenylhydrazine, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04198
7494 Ferdinand L. Kiss, Brian P. Corbet, Nadja A. Simeth, Predicting the substituent effects in the optical and electrochemical properties of N,N′‑substituted isoindigos, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007%2Fs43630-021-00071-5
7495 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick, George Biskos, A comprehensive investigation of the intermolecular interactions between CH2N2 and X12Y12 (X = B, Al, Ga; Y = N, P, As) nanocages, Can. J. Chem. (2021) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2020-0473
7496 Muraledharan Shyama, Senthilkumar Lakshmipathi, Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1948544
7497 Mohammad Ghashghaee, Hassan Arabi, Mehdi Ghambarian, Molecular-level insights into adsorption of a novel silyl ester donor on essential MgCl2 facets of supported Ziegler–Natta catalysts, J. Phys. Chem. Solids (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022369721003152
7498 Xin Lei, Hanyu Zhang, Yuhan Jia, Zhixun Luo, Gas-Phase Synthesis of Superatomic Nb11O15–, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02128a
7499 Alvina Rasool, Saba Zahid, Rao Aqil Shehzad, et al., Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002176
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7501 Yakubu S. Seidu, H. A. Roy, M. T. Rodgers, Influence of 5-Methylation and the 2′- and 3′-Hydroxy Substituents on the Base Pairing Energies of Protonated Cytidine Nucleoside Analogue Base Pairs: Implications for the Stabilities of i-Motif Structures, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04303
7502 Maria G. Khrenova, Bella L. Grigorenko, Alexander V. Nemukhin, Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Catalyzed Guanosine Triphosphate Hydrolysis without an Arginine Finger, ACS Catal., 11, 8985 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00582
7503 Yang Liu, Cong-Zhi Wang, Qun-Yan Wu, et al., Theoretical Insights into Transplutonium Element Separation with Electronically Modulated Phenanthroline-Derived Bis-Triazine Ligands, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00668
7504 Cheng Zhang, Xihao Pan, Hanyu Deng, et al., Tetraphenylethylene-cholesterol conjugates as sensitive aggregation-induced emission probe for selective detection of explosive FOX-7, J. Lumin., 238, 118318 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321004348
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7506 Zixian Li, Zhe Tang, Wenzhi Li, et al., Substituents effect on the methanol-assisted excited-state intermolecular proton transfer of 7-Aminoquinoline: A theoretical study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221016445
7507 Bojidarka Ivanova, Michael Spiteller, ON THE CRYSTALLOGRAPHIC POLYMORPHISM OF PHARMACEUTICS – A QUANTUM CHEMICAL AND CHEMOMETRIC TREATMENT (2021) https://zenodo.org/record/4927166#.YOqN97ETDeQ
7508 Mengdi Guo, Ben Huang, Qiuhao Yi, Zhixun Luo, Gas-Phase Synthesis and Deposition of Metal-bipyridine Complex [M-bpy1-2]+ (M=Ag, Cu) with Conformation Transition, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02399c
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7510 Jin-Ting Ye, Yongqing Qiu, The Inspiration and Challenge for Through-Space Charge Transfer Architecture: From Thermally Activated Delayed Fluorescence to Nonlinear Optical Properties, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02565a
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7824 Kono H. Lemke, Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02524d/
7825 Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, et al., An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002887 (Multiwfn was not properly cited!)
7826 Wei Fan, Yi Han, Xuhui Wang, et al., Expanded Kekulenes, J. Am. Chem. Soc., 143, 13908 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c06757
7827 Md Al Mamunur Rashid, Kyusang Ahn, Jonggu Jeon Methodolog, et al., Quantum Mechanical/Molecular Mechanical Approach for the Simulation of UV-Vis Absorption Spectra of π-Conjugated Oligomers, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221021309
7828 Peng Liu, Bing Hu, Yu Li, et al., Double-Regiodetermining-Stages Mechanistic Model Explaining the Regioselectivity of Pd-Catalyzed Hydroaminocarbonylation of Alkenes with Carbon Monoxide and Ammonium Chloride, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01672
7829 Jia Deng, Xiang Zhan, Feng Wu, et al., Fast dechlorination of trichloroethylene by a bimetallic Fe(OH)2/Ni composite, Sep. Purif. Technol., 278, 119597 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621013058
7830 Chunmei Feng, Lin Cheng, Huiyan Ma, et al., Unraveling the Mechanism of Aerobic Alcohol Oxidation by a Cu/pytl-β-Cyclodextrin/TEMPO Catalytic System under Air in Neat Water, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01504
7831 Guanjie Wang, Min Zhang, Yezhi Guan, et al., Desymmetrization of Cyclic 1,3-Diketones under N-Heterocyclic Carbene Organocatalysis: Access to Organofluorines with Multiple Stereogenic Centers, Research, 2021, 9867915 (2021) https://doi.org/10.34133/2021/9867915
7832 Yongpan Tian, Wenwen Chen, Chengcheng Wang, et al., Computational study for the electrophilic reactivity prediction of crown ethers, J. Mol. Liq., 341, 117418 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221021425
7833 Hua Qiang, Mingzhu Xia, Fengyun Wang, et al., The highly specific detection and mechanism of Cu-MOF-74 fluorescent probe to Amino trimethylene phosphonic acid: experimental study and theoretical calculation of quantum chemistry, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021668
7834 C. Dabora Vincy, J. D. Deephlin Tarika, X.D. Divya Dexlin, et al., Exploring the Antibacterial Activity of 1, 2 Diaminoethane Hexanedionic Acid by Spectroscopic, Electronic, ELF, LOL, RDG Analysis and Molecular Docking Studies using DFT method, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015167
7835 Jie Zhu, Dejian Shen, Jingjing Xie, et al., Mechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1970156
7836 Z. Büyükmumcu, F. Selampinar, Revisiting UF6, NpF6 and PuF6 for Bonding and Molecular Surface Analysis within Density Functional Theory: Comparative Study at Different Theory Levels with the Same Basis Set, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004344
7837 Amlan Jyoti Kalita, Shahnaz Sultana Rohman, Chayanika Kashyap, et al., Boron-Boron Quadruple Bond in Li3B2- and Li4B2 Clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03664e/ (Multiwfn was not properly cited!)
7838 Zeyu Guo, Chenli Wei, Sifan Wang, et al., Crystal Structure Analysis of three (E)-N-(3-methyl, 5-fluorinephenyl)-2-(4-substituted benzylidene)thiosemicarbazone Derivatives: Experimental and Theoretical Studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015118 (Multiwfn was not properly cited!)
7839 Yao Li, Xiaoyong Yu, Xin Chen, et al., Underlying mechanisms for the impacts of molecular structures and water chemistry on the enrichment of poly/perfluoroalkyl substances in aqueous aerosol, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721050786
7840 Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical research on molecular motors based on 4,5-diazafluorenyl coordination motifs, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4277
7841 Xuan Ji, Xiaomei Liu, Muzi Li, et al., Study of the Redox Potentials of Benzoquinone and Its Derivatives by Combining Electrochemistry and Computational Chemistry, J. Chem. Educ. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jchemed.1c00136
7842 P.M.Fasila, Ameen Rahana, A.R. Biju, Theoretical investigation of energetic performance and impact sensitivities of nitro and trinitromethyl substituted ozonides of ethylene and cyclopentene, Comput. Theor. Chem., 1205, 113425 (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002838
7843 Qin Huang, Ping Yu, Li-Hua He, et al., Mononuclear Copper(I) Complexes Bearing 1,3-Bis(diphenylphosphino)propane and Functional 6-Cyano-2,2′-bipyridine Ligands, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015301
7844 Guojun Zhou, Qiqiong Ren, Maxim S. Molokeev, et al., Unraveling the Ultrafast Self-assembly and Photoluminescence in Zero-Dimensional Mn2+-Based Halides with Narrow-Band Green Emissions, ACS Appl. Electron. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaelm.1c00606
7845 Xiumin Liu, Yi Wang, Yuxi Wang, et al., Solvent effect on the excited-state intramolecular double proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007/s43630-021-00091-1
7846 Himadri S. Karmakar, Chandan Kumar, Neha Rani Kumar, et al., Polycyclic Arene-Fused Selenophenes via Site Selective Selenocyclization of Arylethynyl Substituted Polycyclic Arenes, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00689
7847 Fang Wang, Xiaolin Sun, Jianan Zan, et al., Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs, Spectrochim. Acta A, 265, 120344 (2021) https://www.sciencedirect.com/science/article/pii/S1386142521009215
7848 Olatunde P. Olademehin, Thomas L. Ellington, Kevin L. Shuford, Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04597
7849 İskender Muz, Fahrettin Göktaş, Mustafa Kurban, A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene, Phys. E, 135, 114950 (2022) https://www.sciencedirect.com/science/article/pii/S1386947721003209
7850 Hanan A.Al-Ghulikah, Aamal A.Al-Mutairi, Hanan M.Hassan, et al., Reactivity properties and adsorption behavior of a triazole derivative – DFT and MD simulation studies, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021632
7851 Yuanyuan Wang, Ziqi Hu, Wangqiang Shen, et al., Capturing a Tetratomic Nitrogen Ring cyclo-N4 inside an Aza[ 82 ]fullerene, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-816416/v1/197397a4-dfe2-4ed7-a216-4e96382910b1.pdf?c=1630431380
7852 Do Hyeon Kim, Adem H. Kulahlioglu, Hae Wook Han, et al., Tunable Optical Absorption of Graphene Quantum Dots with Transition Metal Adatom, 2021 IEEE 21st International Conference on Nanotechnology (NANO) (2021) https://ieeexplore.ieee.org/abstract/document/9514357
7853 Saravanapriya Arumugam, Abiram Angamuthu, Praveena Gopalan, Molecular Insights on the Dihydrogen Bond Properties of Metal Borohydride Complexes upon Ammoniation, ECS J. Solid State Sc. (2021) https://iopscience.iop.org/article/10.1149/2162-8777/ac232a/meta
7854 Gang Sun, Xin-Hui Wang, Jing Li, et al., Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization, Sci. Rep. 11, 17686 (2021) https://www.nature.com/articles/s41598-021-97229-z
7855 Qian Wang, Zhen Wu, Penghua Qin, et al., Photoregulated Morphological Transformation of Spiropyran Derivatives Achieving the Tunability of Interfacial Hydrophilicity, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.1c02053
7856 Ali Saberinasab, Heidar Raissi, Hassan Hashemzadeh, Molecular insight into the role of polyethylene glycol and cholesterol on the performance of graphene-based nanomaterials in Blood-brain barrier delivery, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222102170X
7857 Aihua Cheng, Rui Wang, Zheng Liu, et al., Charge “Skin Behavior” of Gold Superatoms, J. Phys. Chem. Lett., 12, 8713 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02439
7858 Ke Duan, Yunhui Zhu, Zhang Liu, et al., A Wide-Bandgap, High-Mobility Electron-Transporting Material Containing a 9,9′-Spirobithioxanthene Skeleton, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721037943
7859 Hongbin Zhan, Hengwei Zhang, Yi Wang, et al., Exploring the relationship between the “ON-OFF” mechanism of fluorescent probes and intramolecular charge transfer properties, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521009161
7860 Mengchen Zhang, Peishan Li, Mingjie Li, et al., Controlling assembly behaviors of laminar GO membranes in organic solvents by altering GO-solvent interactions, J. Membrane Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0376738821007857 (Multiwfn was not properly cited!)
7861 Manish Kumar Tripathi, Venkatnarayan Ramanathan, Conformational stability and structural analysis of methanethiol clusters: a revisit, RSC Adv. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA04900C
7862 Lijuan Wang, Jian-Hong Dai, Yan Song, The substituent effect on the photophysical and charge transport property of the non-planar dibenzo[a,m]rubicenes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03308e
7863 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Role of the Weak Interactions during the 2,4,6-Trinitrophenol Detecting Process of a Fluorescein-Based Sensor, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05600
7864 Mohsen Doust Mohammadi, Hewa Y. Abdullah, George Biskos, Somnath Bhowmick, Effect of Al- and Ga-doping on the adsorption of H2SiCl2 onto the outer surface of boron nitride nanotube: a DFT study, Comptes Rendus. Chimie, 24, 291 (2021) https://comptes-rendus.academie-sciences.fr/chimie/item/CRCHIM_2021__24_2_291_0/
7865 Min Liu, Xun Han, Zhong Huang, et al., Construction Strategies for High-nitrogen M8N60 Complexes with High Detonation Heat and Controllable Stability, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004332
7866 Guang-Bin Shen, Li Xie, Yun-Xia Wang, et al., Quantitative Estimation of the Hydrogen-Atom-Donating Ability of 4-Substituted Hantzsch Ester Radical Cations, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03872
7867 Qingtang Yuan, Yanmin Yu, Zhicheng Sun, Xufeng Song, Enhancing the Photoelectric Properties of Zinc Porphyrin Dyes by Introducing Five-Membered Heterocyclic Rings into the Electron Donor: A Density Functional Theory and Time-Dependent Density Functional Theory Study, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03635
7868 Marco V. Velarde-Salcedo, Joel Sánchez-Badillo, Marco Gallo, Jorge López-Lemus, Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations, RSC Adv., 11, 29394 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04615b
7869 Júlia Barabás, Piero Ferrari, Vladimir Kaydashev, et al., The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters, RSC Adv., 11, 29186 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra03262c
7870 Jie Xue, Jingyi Xu, Jiajun Ren, et al., Intermolecular charge-transfer aggregates enable high-efficiency near-infrared emissions by nonadiabatic coupling suppression, Sci. China Chem. (2021) https://link.springer.com/article/10.1007/s11426-021-1096-8
7871 Qinxue Yang, Ying Yan, Xiaofang Yang, et al., The effect of complexation with metal ions on tetracycline degradation by Fe2+/3+ and Ru3+ activated peroxymonosulfate, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721037578
7872 Fateme Nattagh, Sharieh Hosseini, Mehdi D.Esrafili, Effects of B and N doping/codoping on the adsorption behavior of C60 fullerene towards aspirin: A DFT investigation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021838
7873 Takashi Kubo, Yuki Suga, Daisuke Hashizume, et al., Long Carbon–Carbon Bonding beyond 2 Å in Tris(9-fluorenylidene)methane, J. Am. Chem. Soc., 143, 14360 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c07431
7874 M. Ferdi Fellah, The reduced graphene oxide/WO3: Sensing properties for NO2 gas detection at room temperature, Diam. Relat. Mater., 119, 108593 (2021) https://www.sciencedirect.com/science/article/pii/S0925963521003563
7875 Daniel J. Oldham, A Multiscale Investigation on the Underlying Mechanisms of Bio-Oil from Swine Manure on the Rejuvenation and Aging Resistivity of Recycled Asphalt Pavement, Dissertation of North Carolina A&T State University (2021) https://www.proquest.com/openview/4117c7496ef8db86865b5236414ab72b/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy (Multiwfn was not properly cited!)
7876 Kurt F. Hoffmann, Anja Wiesner, Carsten Müller, et al., Structural proof of a [C–F–C]+ fluoronium cation, Nat. Commun., 12, 5275 (2021) https://www.nature.com/articles/s41467-021-25592-6
7877 Zhimin Gong, Gaobo Wang, Shuai Shao, et al., Co-degradation of coexisting pollutants methylparaben (mediators) and amlodipine in enzyme-mediator systems: Insight into the mediating mechanism, J. Harzard. Mater., 432, 127112 (2022) https://www.sciencedirect.com/science/article/pii/S030438942102080X (Multiwfn was not properly cited!)
7878 Zichen Zhang, Hengjun Gai, Qun Li, et al., Effect anions on the hydrogenation of nitrobenzene over N-rich Poly(ionic liquid) supported Pd catalyst, Chem. Eng. J., 429, 132224 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721038031 (Multiwfn was not properly cited!)
7879 Aleksandr S. Kazachenko, Feride Akman, Hafedh Abdelmoulahi, et al., Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis, J. Mol. Struct., 342, 117475 (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021991
7880 Imen Sayer, Dege Necmi, Houcine Ghalla, Houcine Naïli, Low pH-induced lone-pair activity in the hybrid (C6H10N2)[SnCl3]Cl: Chemical study and physical characterizations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015313
7881 Lihong Jia, Jingxiang Yang, Pingping Cui, et al., Uncovering Solubility Behavior of Prednisolone Form II in Eleven Pure Solvents by Thermodynamic Analysis and Molecular Simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021000
7882 Chenglong Ru, Tong Zhou, Jin Zhang, et al., Introducing Secondary Acceptors into Conjugated Polymers to Improve Photocatalytic Hydrogen Evolution, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.1c00705 (Multiwfn was not properly cited!)
7883 T. N. Borodina, V. I. Smirnov, V. Yu. Serykh, I. B. Rozentsveig, π-STACKING INTERACTIONS IN NEW ARYLSULPHONYLAMINE-SUBSTITUTED DERIVATIVES OF IMIDAZO[2,1-b]THIAZOL, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015519
7884 Ayesha Naveed, Rasheed Ahmad Khera, Urwah Azeem, et al., Tuning the optoelectronic properties of benzodithiophene based donor materials and their photovoltaic applications, Mater. Sci. Semicond. Proc., 137, 106150 (2022) https://www.sciencedirect.com/science/article/pii/S1369800121004881
7885 Tehreem Asif, Rasheed Ahmad Khera, Ayesha Naveed, et al., Tuning the Optoelectronic Properties of Naphthodithiophene (NDT) for Designing of A-D-A Type Photovoltaic Materials, Optik (2021) https://www.sciencedirect.com/science/article/pii/S0030402621014698
7886 Xing-Rong Peng, Qian Wang, Hui-Rong Wang, et al., FPR2-based anti-inflammatory and anti-lipogenesis activities of novel meroterpenoid dimers from Ganoderma, Bioorg. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S004520682100715X (Multiwfn was not properly cited!)
7887 Tomohiro Kimura, Shohei Hamada, Takumi Furuta, et al., Synthesis and Properties of ortho-t-BuSO2C6H4-Substituted Iodonium Ylides, Crystals, 11, 1085 (2021) https://www.mdpi.com/2073-4352/11/9/1085/htm
7888 Chenyang Zhang, Yong Zhang, Kun Fan, et al., Diradicals or zwitterions: The chemical states of m-benzoquinone and structural variation after storage of Li ions, CCS Chem. (2021) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.021.202101333
7889 Nikita Y. Shmelev, Tesfu H. Okubazghi, Pavel A. Abramov, et al., Intramolecular aurophilic interactions in dinuclear gold(i) complexes with twisted bridging 2,2′-bipyridine ligands, Dalton Trans. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/dt/d1dt02164h
7890 Dugang Chen, Gang Nie, Yecheng Dang, Rational design of near-infrared fluorophores with phenolic D−A type structure and construction of a fluorescent probe for cysteine imaging, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02459k/
7891 Hitler Louis, Izubundu B. Onyebuenyi, Joseph O. Odeya, et al., Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives, RSC Adv., 11, 28433 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra05075c
7892 Kai Zhang, Jianzhong Fan, Chuankui Wang, Lili Lin, High efficient T-shape deep-red thermally activated delayed fluorescence emitter: substitution position effect, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03144a/
7893 Ming-Yang Li, Yi-Qi Pan, Guang-Yan Sun, Yun Geng, Charge Transfer Mechanisms Regulated by the Third Component in Ternary Organic Solar Cells, J. Phys. Chem. Lett., 12, 8982 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02413
7894 Han Shi, Qixin Zhuang, Anna Zheng, et al., Antibacterial Mechanism of N-PMI and the Characteristics of PMMA-co-N-PMI Copolymer, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-872816/v1/7f805020-0ada-4f9c-8353-c4965615d074.pdf?c=1631560114 (Multiwfn was not properly cited!)
7895 Rui Yu, Sudip Pan, Zhong-hua Cui, OsB9−: An Aromatic Osmium-Centered Monocyclic Boron Ring, Front. Chem. (2021) https://www.frontiersin.org/articles/10.3389/fchem.2021.751482/full
7896 Dongdong Feng, Qi Shang, Heming Dong, et al., Catalytic mechanism of Na on coal pyrolysis-derived carbon black formation: Experiment and DFT simulation, Fuel. Process. Technol., 224, 107011 (2021) https://www.sciencedirect.com/science/article/pii/S0378382021002903
7897 Wenjing Yuan, Liqin Zhou, Zhaoqiang Zhang, et al., Synergistic dual-functionalities of starch-grafted-styrene hydrophilic porous resin for efficiently removing bisphenols from wastewater, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721039280
7898 Fang Huang, Xiaoxiao Tian, Fangao Hou, et al., Electrostatic repulsion-controlled regioselectivity in nitrene-mediated allylic C–H amidations, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01018b/
7899 Yuangang Xu, Lujia Ding, Feng Yang, et al., LiN5: A novel pentazolate salt with high nitrogen content, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721039772
7900 Haixian Ren, Fangjun Huo, Tianruo Shen, et al., Molecular-Dimension-Dependent ESIPT Break for Specific Reversible Response to GSH and Its Real-Time Bioimaging, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c03376 (Multiwfn was not properly cited!)
Papers recently cited Multiwfn are shown below, the indices are assigned according to publication date. To check full list of previous publications that cited Multiwfn, please click: 1~5000 5001~present
pdf files of nearly all papers that cited Multiwfn can be collectively downloaded here (MEGA netdisk): 1~6000th 6000~7000th papers
PS: If you are in China mainland, unfortunately, since MEGA netdisk has been blocked by government, you have to download these papers via the very slow Baidu netdisk: link (password: j8yj).
7901 Prasenjit Das, Pratim Kumar Chattaraj, In Silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon, Atoms, 9, 65 (2021) https://www.mdpi.com/2218-2004/9/3/65/htm
7902 Atazaz Ahsin, KhurshidAyub, Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K), J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321002023
7903 Yaqi Hou, Qianxiao Wang, Shuli Wang, et al., Hydrophilic carbon nanotube membrane enhanced interfacial evaporation for desalination, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S1001841721007191
7904 Yulia N. Toikka, Dar’ya V. Spiridonova, Alexander S. Novikov, Nadezhda A. Bokach, Copper(II) Prevents the Saccarine-Dialkylcyanamide Coupling by Forming Mononuclear (Saccharinate)(Dialkylcyanamide)copper(II) Complexes, Inorganics, 9, 69 (2021) https://www.mdpi.com/2304-6740/9/9/69
7905 Andrea Nobili, Luna Pratali Maffei, Alberto Baggioli, et al., On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation, Combust. Flame (2021) https://www.sciencedirect.com/science/article/pii/S0010218021004351
7906 Xiang-Ai Yuan, Congcong Huang, Xiaoyu Wang, et al., Computational Study on the Mechanisms and Origins of Selectivity in Hydroarylation of 1,3-Diyne Alcohol Catalyzed by Di- and Mononuclear Manganese Complexes, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00370
7907 Qishi Si, Wanqian Guo, Huazhe Wang, et al., Difunctional carbon quantum dots/g-C3N4 with in-plane electron buffer for intense tetracycline degradation under visible light: Tight adsorption and smooth electron transfer, Appl. Catal. B, 299, 120694 (2021) https://www.sciencedirect.com/science/article/pii/S0926337321008195
7908 Wenbo Sun, Yujie Zheng, Qi Zhang, et al., Artificial Intelligence Designer for Highly-Efficient Organic Photovoltaic Materials, J. Phys. Chem. Lett., 12, 884 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02554
7909 Weixin Kong, Bihong Lv, Guohua Jing, et al., How to enhance the regenerability of biphasic absorbents for CO2 capture: An efficient strategy by organic alcohols activator, Chem. Eng. J., 429, 132264 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721038432
7910 Raheleh Omidinia, S. Ali Beyramabadi, Sadegh Allameh, et al., Synthesis, characterization, DFT and antibacterial studies of a novel vitamin B6 Schiff base and its Cu(II) and Zn(II) Complexes, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015805
7911 Oliver Loveday, Jorge Echeverría, Methyl Groups as Hydrogen Bond Acceptors via Their sp3 Carbon Atoms, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/full/10.1021/acs.cgd.1c00853
7912 Khodayar Gholivand, Fahimeh Mohammadpanah, Mahsa Pooyan, Roohollah Roohzadeh, Evaluating anti-coronavirus activity of some phosphoramides and their influencing inhibitory factors using molecular docking, DFT, QSAR, and NCI-RDG studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016094
7913 Lin Xiong, Yong Pei, Evolution of Electronic Structure of Cuboid Thiolate-Monolayer-Protected Gold Nanocrystals, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06679
7914 I.K. Petrushenko, K.B. Petrushenko, Adsorption of Diatomic Molecules on Nitrogenated Holey Graphene: Theoretical Insights, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/abs/pii/S246802302100523X
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7916 Haihua Xu, Sidi Zhu, Mingzhu Xia, et al., Three-dimension hierarchical composite via in-situ growth of Zn/Al layered double hydroxide plates onto polyaniline-wrapped carbon sphere for efficient naproxen removal, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421021609
7917 Qian-Mei Hou, Da-Gang Zhou, Mechanisms of Ssp3–H functionalization of thiolacetic acid: A density functional theory investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4279
7918 Shuai Zhou, Yanxing Xie, Feiyu Zhu, et al., Amidoxime modified chitosan/graphene oxide composite for efficient adsorption of U(VI) from aqueous solutions, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/pii/S2213343721013403
7919 Xinze Geng, Xiaoshuo Liu, Xunlei Ding, et al., Mechanochemical Bromination of Unburned Carbon in Fly Ash and Its Mercury Removal Mechanism: DFT Study, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S030438942102166X
7920 Wenjuan Zhao, Chengyang Yu, Jie Zhao, et al., 3D Hydrazone-Functionalized Covalent Organic Frameworks as pH-Triggered Rotary Switches, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202102630
7921 Yijin Yuan, Lizhen Feng, Xianqin He, et al., Efficient Removal of PFOA with an In2O3/Persulfate System under Solar Light Via the Combined Process of Surface Radicals and Photogenerated Holes, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421021440
7922 Laiben Gao, Yueyue Feng, Chao Xing, et al., Biphenyl Induced Super-Helix in L-Phenylalanine based Supramolecular Self-Assembly with Dynamic Morphology Transitions, CCS Chem. (2021) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.021.202101284
7923 Xiaorui Zi, Chunmei Liu, Wen Lu, et al., Luminescent mono-and dinuclear copper(I) complexes based on bulky bisphosphino-substituted benzimidazole derivatives, Zeitschrift für anorganische und allgemeine Chemie (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202100238 (Multiwfn was not properly cited!)
7924 Yu-Jie Yin, He Zhao, Lingwen Zhang, et al., Color-Tunable Long-Lived Room-Temperature Phosphorescence in a Coordination Polymer Based on a Nonaromatic Ligand and Its Phosphor/Coordination Polymer-Doped Systems, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c01514
7925 Rohini Krishnakumar, Anto James, Rotti Srinivasamurthy Swathi, Metal-Decorated Crown Ether-Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption, Adv. Theory. Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100202
7926 Talapunur Vikramaditya, Shiang-Tai Lin, Novel Donor–Electret–Acceptor Framework for Higher Charge Transfer and Distance of Charge Transfer through Dipole Engineering, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06799
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7928 Han Hu, Jiayi Li, Ying Tian, et al., Design of High-Barrier and Environmentally Degradable FDCA-Based Copolyesters: Experimental and Theoretical Investigation, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04687
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7930 Tianyu Tang, Jiancheng Yu, Li Yuan, et al., Frontier Orbitals and Active Site of Tea Polyphenol Molecules Epigallocatechin Gallate and Gallocatechin Gallate, Russ. J. Phys. Chem. A, 95, 1857 (2021) https://link.springer.com/article/10.1134/S0036024421090284 (Multiwfn was not properly cited!)
7931 Meriam Tahenti, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Synthesis, characterization, and computational survey of a novel material template o-xylylenediamine, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02392-9
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7933 Yichuan Chen, Yuqing Cheng, Mengtao Sun, Physical Mechanisms on Plasmon-Enhanced Organic Solar Cells, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07020
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8002 Foroogh Arkan, Mohammad Izadyar, Theoretical prediction of voltage-current behavior and other photovoltaic properties of natural flavonoid-based solar cells, Solar Energy, 228, 89 (2021) https://www.sciencedirect.com/science/article/pii/S0038092X21007957
8003 Congtao Wen, Yulong Shi, Yunxiang Lu, et al., 2Ch–2N Square Chalcogen Bonds between Pairs of Radicals: A Case Study of 1,2,3,5-Dichalcogenadiazolyl Derivatives, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05439
8004 Zishuo Yan, Feng Zhang, Xiaoyan Liu, et al., Molecular Cage-Mediated Radial Gradient Porous Sponge Nanofiber for Selective Adsorption of a Mustard Gas Simulant, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c09849
8005 R. Moreno-Fuquen, K. Arango-Daraviña, A. R. Kennedy, Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia, Acta Cryst., C77 (2021) https://scripts.iucr.org/cgi-bin/paper?eq3001
8006 Reyes Nuñez-Franco, Gonzalo Jiménez-Osés, Jesus Jimenez-Barbero, et al., Unveiling the role of pyrylium frameworks on π-stacking interactions: A combined ab initio and experimental study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02622d/
8007 Ámison Rick L. Silva, Carlos A. Martínez-Huitle, Theoretical studies of dimers and properties of the corrosion inhibitor profile for semicarbazones and thiosemicarbazones, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023850 (Multiwfn was not properly cited!)
8008 Yuxin Xie, Nian Liu, Xin Li, et al., The Influence of Single-Atom Fe2+/3+N4 Spin State on the Electroreduction of CO2 to CO/HCOOH by Analyzing Proton/Electron Transfer Mechanisms and Free Energy Evolutions, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06963
8009 Nguyễn Minh Thảo, Nguyễn Thị Ngọc Trăm, Nguyễn Thị Lan Hương, Bùi Thọ Thanh, An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption, Vietnam Journal of Catalysis and Adsorption, 10, 64 (2021) https://chemeng.hust.edu.vn/vjca/index.php/jca/article/view/2021.030
8010 Duy Quang Dao, Thi Chinh Ngo, Thi Thuy Huong Le, et al., SERS Chemical Enhancement of 2,4,5-Trichlorophenoxyacetic Acid Adsorbed on Silver Substrate, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04957
8011 Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik, Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases, ACS Catal., 11, 12394 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c03169
8012 Xinrui Chen, Robert Pollice, Bing Li, et al., Fast Reverse Intersystem Crossing Over 107 s-1 in Organic Emitters with Inverted Singlet-Triplet Gap via Intramolecular Through Space Charge Transfer, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/614c5f021df4a1ee66796e74
8013 Jian-Shuo Zhao, Zhi-Yong Huang, Guo-Feng Jin, et al., Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide, Propellants Explos. Pyrotech. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202100168
8014 Mingbin Yuan, Osvaldo Gutierrez, Mechanisms, challenges, and opportunities of dual Ni/photoredox-catalyzed C(sp2)–C(sp3) cross-couplings, WIREs Comput Mol Sci., e1573 (2021) https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1573
8015 Wei Fan, Taisuke Matsuno, Yi Han, et al., Synthesis and Chiral Resolution of Twisted Carbon Nanobelts, J. Am. Chem. Soc., 143, 15924 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c08468
8016 N.Ramanathan, M.Bootharajan, G.V.S. Ashok Kumar, et al., Interaction of Krypton and Xenon with Sodium and Activated Charcoal: Identification and Modeling using Gas chromatography and Density Functional Theory, J. Nucl. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022311521005493
8017 Lian Zeng, Junyan Li, Chen Qiao, et al., Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100307
8018 Yanghao Yan, Yuting Chu, Muhammad Asim Khan, et al., Facile immobilization of ethylenediamine tetramethylene-phosphonic acid into UiO-66 for toxic divalent heavy metal ions removal: An experimental and theoretical exploration, Sci. Total Environ., 806, 150652 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0048969721057302
8019 Jie Lv, Yinfu Lu, Jinglan Wang, et al., Schiff base-type copper(I) complexes exhibiting high molar extinction coefficients: Synthesis, characterization and DFT studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101766X
8020 Ruoyu Yang, Chao Wu, Saeideh Ebrahimiasl, Application of borophene as catechol sensor: a computational study, J. Mol. Model., 27, 310 (2021) https://link.springer.com/article/10.1007/s00894-021-04929-4
8021 Cai-bin Zhao, Lin Li, Ling-xia Jin, et al., Efficient improvement of W05-based dyes by inserting auxiliary electron acceptors for dye-sensitized solar cells: A theoretical investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4290
8022 Ravi S. Vithalani, Chetan K. Modi, Vaishali Sharma, et al., DFT assisted study on activation of surface acidic –COOH debris in graphene oxide supported catalyst for benzyl alcohol oxidation, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021017488
8023 Qiuchen Lu, Qungui Wang, Peng Song, et al., PCDTBT8-doped PffBT4T-2OD-based ternary solar cells with enhanced open-circuit voltage, fill factor and charge separation efficiency, Solar RRL (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202100670
8024 Jian-Zhi Xu, Meng-Yang Li, Song Xu, et al., Designing stable closo-B12 dianions in silico for Li- and Mg-ion battery applications, Inorg. Chem. Front. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/QI/D1QI00994J
8025 Jing-Ru Li, Jian-Guo Zhang, et al., Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds, J. Mol. Model., 27, 308 (2021) https://link.springer.com/article/10.1007/s00894-021-04935-6 (Multiwfn was not properly cited!)
8026 Lorena Placer, Laura Estévez, Isela Lavilla, et al., Assessing citric acid-derived luminescent probes for pH and ammonia sensing: A comprehensive experimental and theoretical study, Anal. Chim. Acta, 1186, 339125 (2021) https://www.sciencedirect.com/science/article/pii/S000326702100951X
8027 Shideng Yuan, Shasha Liu, Yingzhe Du, et al., Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles, Chemosphere, 287, 132430 (2022) https://www.sciencedirect.com/science/article/pii/S0045653521029027
8028 Kelvyn M. L. Rocha, Érica C. M. Nascimento, João B. L. Martins, Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein, J. Mol. Model., 27, 309 (2021) https://link.springer.com/article/10.1007/s00894-021-04925-8
8029 Tingting Cao, Munan Zhao, Chongwei Cui, DFT Studies on the Antiradical Potential of Phenolic Compounds, J. Harbin Inst. Technol., 28, 28 (2021) http://hit.alljournals.cn/html/jhit_cn/2021/2/20210204.html
8030 Yue Ren, Ming-Yang Li, Yun Geng, et al., Non-Radiative Recombination of Triplet Charge-Transfer State as the Key of Limiting Efficiency Mediates the Positive Relevance of JSC and VOC, ResearchSquare (2021) https://www.researchsquare.com/article/rs-942912/v1
8031 Abel Idrice I ADJIEUFACK, Jean Moto Ongagna, Joseline Flore KENMOGNE KENMOGNE, Ibrahim M. Mbouombouo Ndassa, Topological Unraveling the [3+2] Cycloaddition (32CA) Reaction between N-Methylphenylnitrone and Styrene Catalyzed by Chromium Tricarbonyl Complex from Electron Localization Function and Catastrophe Theory., New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04121e/
8032 Arelly Cantón-Diaz, Blanca M.Muñoz-Flores, Jessica Berrones-Reyes, et al., Organotin compounds bearing C3-symmetric Schiff base: Microwave-assisted multicomponent synthesis and their photophysical properties, J. Organomet. Chem., 954-955, 122111 (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21004320
8033 Eman Nabil, Ahmed A. Hasanein, Rua B. Alnoman, Mohamed Zakaria, Optimizing the Cosensitization Effect of SQ02 Dye on BP-2 Dye-Sensitized Solar Cells: A Computational Quantum Chemical Study, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00739
8034 Tuan Dinh, Nguyen Minh Thong, Dinh Quy Huong, Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach, J. Chem. (2021) https://www.hindawi.com/journals/jchem/2021/7675971/
8035 Haibo Li, Yanna Wang, Zhenghe Wei, et al., Tunable copper complexes with functional ligands: A promising strategy for green primary explosives, Chem. Eng. J., 430, 132739 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721043175
8036 Si-Mei Zhang, Qun-Yan Wu, Li-Yong Yuan, et al., Theoretical insights into the substitution effect of phenanthroline derivative ligands on the extraction of Mo (VI), Sep. Purif. Technol., 280, 119817 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621015240
8037 Nikolay V. Tkachenko, Anastasiia A. Tkachenko, Vladimir A. Kulyukin, Alexander I. Boldyrev, DFT Study of Microsolvated [NO3·(H2O)n]− (n = 1–12) Clusters and Molecular Dynamics Simulation of Nitrate Solution, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07206
8038 Dario Dabić, Marko Hanževački, Irena Škorić, et al., Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721057727
8039 Linjian Wang, Yucun Liu, Suming Jing, et al., Molecular design and performance prediction of pyrimidine energetic compounds, New Chem. Mater., 49, 179 (2021) https://www.hgxx.org/CN/Y2021/V49/I9/179
8040 Pengcheng Zhao, Linzi Huang, Hui Wang, et al., An ultrasensitive high-performance baicalin sensor based on C3N4-SWCNTs/reduced graphene oxide/cyclodextrin metal-organic framework nanocomposite, Sens. Actuat. B, 350, 130853 (2022) https://www.sciencedirect.com/science/article/pii/S0925400521014210
8041 Jianing Li, Juan Chen, Yanhui Ao, et al., Prominent dual Z-scheme mechanism on phase junction WO3/CdS for enhanced visible-light-responsive photocatalytic performance on imidacloprid degradation, Sep. Purif. Technol., 281, 119863 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621015707
8042 Rodolfo Moreno-Fuquen, Kevin Arango-Daraviña, Alan R. Kennedy, Synthesis, Spectroscopic Characterization, Structural Studies, Thermal andMolecular Docking of N-(2-Methyl-5-nitrophenyl)-4-(pyridin-2-yl)-pyrimidin-2-amine, a precursor for drug design against Chronic Myeloid Leukemia, Acta Cryst., C77, 621 (2021) https://scripts.iucr.org/cgi-bin/paper?S2053229621009487
8043 Khadija Asif, Mehvish Perveen, Rasheed Ahmad Khera, et al., Computational and theoretical study of graphitic Carbon Nitride (g-C3N4) as a Drug Delivery Carrier for Lonidamine drug to treat cancer, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003170
8044 Patrick McArdle, Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package, J. Appl. Cryst., 54, 1535 (2021) https://journals.iucr.org/j/issues/2021/05/00/oc5011/index.html
8045 S. SENTURK DALGIC, F. KANDEMIRLI, DFT based calculations of Acid Molecules on 2D C3N nanosheets: QTAIM, NCI Analysis, J. Mater. Electron. Device., 5, 1 (2021) http://www.dergi-fytronix.com/index.php/jmed/article/view/157
8046 Gerardo Concilio, Carmine Gaeta, Paolo Della Sala, et al., Chirality Transfer in a Calixarene-Based Directional Pseudorotaxane Complex, Chemistry, 3, 1089 (2021) https://www.mdpi.com/2624-8549/3/3/79
8047 Teng Zhang, Xiang Li, Chong Zhang, et al., Thermal Decomposition Mechanism and Energy Release Law of Novel Cyclo-N5–-Based Nitrogen-Rich Energetic Salt, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c06296
8048 Jinyu Shen, Xiuxiu Wu, Jingsong Yu, et al., Hydrogen bonding interactions between arsenious acid and dithiothreitol/dithioerythritol at different pH values: A computational study under explicit solvent model, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03191k/
8049 Diego López-Carballeira, Antonio Cammarata, Tomáš Polcar, Revisiting the electronic nature of nanodiamonds, Diam. Relat. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0925963521003903
8050 R. Keruckiene, N. Kusas, L.Dvylysa E.Skuodis, et al., Derivatives of Bis(trifluoromethyl)biphenyl and Various Donor Noieties Exhibiting Dual State Emission, J. Lumin., 241, 118502 (2022) https://www.sciencedirect.com/science/article/pii/S0022231321006189 (Multiwfn was not properly cited!)
8051 Ying Chen, Chengxiang Shi, Tinghao Jia, et al., Catalytic synthesis of high-energy–density jet-fuel-range polycyclic fuel by dimerization reaction, Fuel, 308, 122077 (2022) https://www.sciencedirect.com/science/article/pii/S0016236121019530 (Multiwfn was not properly cited!)
8052 Yinfu Lu, Xin Li, Jinglan Wang, et al., Synthesis, characterization and DFT studies of luminescent copper(I) complexes containing pyridine-imidazole ligands with tunable π-conjugation system via variation of polyaromatic groups, J. Photochem. Photobiol. A, 422, 113566 (2022) https://www.sciencedirect.com/science/article/pii/S1010603021004354
8053 Adnan Ali Khan, Mehdi D. Esrafili, Rashid Ahmadab, Iftikhar Ahmad, Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation, Polyhedron, 210, 115497 (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004794
8054 Song Guo, Chaoxiong Guo, Zhao Lu, et al., A Novel Phosphorescent Iridium(III) Complex Bearing Formamide for Quantitative Fluorine Anion Detection, Crystals, 11, 1190 (2021) https://www.mdpi.com/2073-4352/11/10/1190
8055 Meng Huo, Yawen Bian, Chunyang Yu, et al., Sulfanion-initiated open-vessel anionic ring-opening polymerization (AROP) of N-sulfonyl aziridines, Sci. China Chem., 64, 1778 (2021) https://link.springer.com/article/10.1007/s11426-021-1053-y
8056 Ranyun Xu, Hang Ren, Tongtong Chi, et al., Ozone oxidation of 2,4,6-TCP in the presence of halide ions: Kinetics, degradation pathways and toxicity evaluation, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521028150
8057 Shengli Zhang, Yanbo Pei, Menglin Li, et al., Insight into the adsorption of Cr(VI) on Functionalized Carboxymethyl Cellulose-based Sponge via experiment and theoretical calculation, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04012j/
8058 Guannan Li, Yiqiu Tan, The construction and application of asphalt molecular model based on the quantum chemistry calculation, Fuel, 308, 122037 (2022) https://www.sciencedirect.com/science/article/pii/S001623612101913X
8059 Abida Ashraf, Muhammad Islam, Muhammad Khalid, et al., Naphthyridine derived colorimetric and fluorescent turn off sensors for Ni2+ in aqueous media, Sci. Rep., 11, 19242 (2021) https://www.nature.com/articles/s41598-021-98400-2
8060 Wenhui Zhang, Xican Li, Yujie Hua, et al., Antioxidant Product Analysis of Hulu Tea (Tadehagi triquetrum), New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02639a/
8061 Min Tao, Liu Wen, Dayujia Huo, et al., Solvent Effect on Excited-State Intramolecular Proton-Coupled Charge Transfer Reaction in Two Seven-Membered Ring Pyrrole-Indole Hydrogen Bond Systems, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07438
8062 Kadri Rayene, Djellala Imane, Bouhadiba Abdelaziz, et al., Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations, J. Mol. Struct., 1249, 131565 (2022) https://www.sciencedirect.com/science/article/pii/S0022286021016938
8063 Jun Luo, Changzheng Fan, Lin Tang, et al., Reveal Brønsted–Evans–Polanyi relation and attack mechanisms of reactive oxygen species for photocatalytic H2O2 production, Appl. Catal. B, 301, 120757 (2022) https://www.sciencedirect.com/science/article/pii/S0926337321008821
8064 Saiqin Meng, Xiaolong Fu, Zhejun Wang, et al., Study on the reaction mechanism of CH2O + NO2 transformed by PbO/SnO in double-base propellants through theoretical calculation and experiment, Combust. Flame, 236, 111768 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021005113
8065 Xiuxiu Wu, Jinyu Shen, Hui Cao, et al., Theoretical sight into hydrogen bond interactions between arsenious acid and thiols in aqueous and HEPES solutions, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221024387
8066 Ghulam Bary, Lubna Ghani, Muhammad Imran Jamil, et al., Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory, Sci. Rep., 11, 19683 (2021) https://www.nature.com/articles/s41598-021-97662-0
8067 Jiaming Zhang, Jing Luo, Xue Li, et al., Insights into Organoamine-Catalyzed Asymmetric Synthesis of Axially Chiral Allenoates Using Morita–Baylis–Hillman Carbonates and Trisubstituted Allenoates: Mechanism and Origin of Stereoselectivity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01871
8068 Jinzhao Wang, Chengbu Liu, Dongju Zhang, Control of atroposelectivity via non-covalent interaction in Cu-catalyzed synthesis of axially chiral biaryls from azonaphthalenes and arylboronic acids, Mol. Catal., 515, 111833 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121004508
8069 Michal Michalski, Agnieszka J.Gordon, Slawomir Berski, Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF), Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004770
8070 Aysha Fatima, Ghazala Khanum, Sanjay Kumar Srivastava, et al., Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate, Chem. Phys. Lett., 784, 139103 (2021) https://www.sciencedirect.com/science/article/pii/S0009261421007867
8071 Shunwei Chen, Yuhang Jiang, Shangke Jia, et al., Revealing the Tunability of Electronic Structures and Optical Properties of Novel SWCNT Derivatives, Phenine Nanotubes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03932f
8072 Guoxuan Li, Chengmin Gui, Chengna Dai, et al., Molecular Insights into SO2 Absorption by [EMIM][Cl]-Based Deep Eutectic Solvents, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04639
8073 Paulo Gabriel de Lima, Rafael Giordano Viegas, Osmair Vital de Oliveira, Computational studies of the encapsulation of ibuprofen and paracetamol into cucurbit[7]uril, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003236
8074 Sebastian Kaufmann, Ralf Köppe, A square planar silylene nickel four-membered ring, Dalton Trans. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/dt/d1dt02846d
8075 Qiwen Liu, Dezhi Yang, Ting Chen, et al., Insights into the Solubility and Structural Features of Four Praziquantel Cocrystals, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00785
8076 P.Sangeetha, S.Mullainathan, L.Rajasekaran, et al., Electronic properties of solvents (Water, Benzene, Ethanol) using IEFPCM model, Spectroscopic Exploration with drug likeness and assessment of molecular docking on 1-Octanesulfonic Acid Sodium Salt, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221024442
8077 Marija M. Petković Benazzouz, Aleksandra A. Rakić, Nemanja P. Trišović, et al., Supramolecular Perspective of Coordination Effects on Fluorine Interactions, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00584
8078 Omar Azougagh, Soumya Essayeh, Nafea Achalhi, et al., New Benzyltriethylammonium/urea Deep Eutectic Solvent: Quantum Calculation and Application to Hyrdoxylethylcellulose Modification, Carbohyd. Polym. (2021) https://www.sciencedirect.com/science/article/pii/S0144861721011243
8079 S. M. Shankara, A. David Stephen, C. Pitchumani Violet Mary, Validation of crystal structure of 2‐acetamidophenyl acetate: an experimental and theoretical study, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/full/10.1080/07391102.2021.1984310
8080 Jialing Zhou, Bao Zhang, Yanfang Geng, et al., Gradual chlorination at different positions of D-π-A copolymers based on benzodithiophene and isoindigo for organic solar cells, Mater. Rep. (2021) https://www.sciencedirect.com/science/article/pii/S2666935821001051
8081 Jyothish Joy, David Danovich, Sason Shaik, Nature of the Trigger Linkage in Explosive Materials Is a Charge-Shift Bond, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02066
8082 Fu-de Ren, Xiong Cao, Yun-tong Cui, Theoretical Investigation into the Solvent Effect on the Thermal Decomposition of RDX in Tetrahydrofuran, Acetone, Toluene and Benzene, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-900765/v1_covered.pdf?c=1633445579
8083 Xue-hui Guo, Li-bo Yu, Xue-Li Hao, et al., Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00635
8084 Muhammad Khalid, Muhammad Usman Khan, Eisha-tul -Razia, et al., Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds, Sci. Rep., 11, 19931 (2021) https://www.nature.com/articles/s41598-021-99254-4
8085 Alexander V.Belyakov, Vitalii A.Losev, Anatolii N.Rykov, et al., Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - a propellant ingredient, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602101797X
8086 Faizan Ullah, Khurshid Ayub, Mazhar Amjad Gilani, et al., C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003285
8087 Yumiao Ma, Cationic yet Stronger Donor: A Surprising Partner Effect and the Partner Strategy in Accelerating a Pincer-Co Catalyzed Nitrile Hydroboration Reaction, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/615eb4bbbe1074cb8f94acac
8088 Neelam Chetry, Th. Gomti Devi, T. Karlo, Synthesis and characterization of metal complex amino acid using spectroscopic methods and theoretical calculation, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021017981 (Multiwfn was not properly cited!)
8089 Wei Wang, Haipei Shao, Shuangxi Zhou, et al., Rapid Removal of Perfluoroalkanesulfonates from Water by β-Cyclodextrin Covalent Organic Frameworks, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c14043
8090 Jinyu Gao, Zekun Liu, Michael J. Bentel, et al., Defluorination of Omega-Hydroperfluorocarboxylates (ω-HPFCAs): Distinct Reactivities from Perfluoro and Fluorotelomeric Carboxylates, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c04429
8091 Mingzhu Sheng, Filippo Silvestrini, Malgorzata Biczysko, Cristina Puzzarini, Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c06993
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8093 Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, et al., Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials, J. Comput. Biophys. Chem. (2021) https://www.worldscientific.com/doi/abs/10.1142/S2737416521500411
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8095 Wenwen Ma, Shu Xing, Jiaqi Liu, et al., A novel phenoxazine-Meldrum's acid D-π-A fluorescent sensor for “turn-on” detecting hydrazine and its applications to practical samples analysis, plant and animal imaging, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/pii/S0925400521014180
8096 Ruipeng Li, Yuepeng Wang, Yanfei Zhao, et al., Hydrogen-Bonding-Mediated Selective Hydrogenation of Aromatic Ketones over Pd/C in Ionic Liquids at Room Temperature, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04876
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8098 Zaid Husham Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli, Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle, Eur. J. Chem., 12, 314 (2021) https://www.eurjchem.com/index.php/eurjchem/article/view/2143
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8110 Muhammad Khalid, Momina, Muhammad Imranm, et al., et al., Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells, Sci. Rep., 11, 20320 (2021) https://www.nature.com/articles/s41598-021-99308-7
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8118 Hakan Usta, Bunyemin Cosut, Fahri Alkan, Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(p-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07165
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8178 Chinyere A. Anyama, Benedict I. Ita, Ayi A. Ayi, et al., Experimental and Density Functional Theory Studies on a Zinc(II) Coordination Polymer Constructed with 1,3,5-Benzenetricarboxylic Acid and the Derived Nanocomposites from Activated Carbon, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04037
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8181 N. Elangovan, Renjith Thomas, S. Sowrirajan, Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021018871
8182 Sana Majeed, Shafiq Ur Rehman, Anjum Zia, Javed Iqbal, Tuning the Optoelectronic Properties of Cross Conjugated Small Molecules Using Benzodithiophene As a Core Unit With Favorable Photovoltaic Parameters, ResearchSquare (2021) https://www.researchsquare.com/article/rs-965525/v1
8183 Muhammad Islam, Zahid Shafiq, Fazal Mabood, et al., 2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock, Sci. Rep., 11, 20847 (2021) https://www.nature.com/articles/s41598-021-99599-w
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8185 Wei Li, Yongli Zhang, Xin Cheng, et al., Amino-modified metal-organic frameworks as peroxymonosulfate catalyst for Bisphenol AF decontamination: ROS generation, degradation pathways, and toxicity evaluation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621016737
8186 Ruixuan Zhao, Hui Zou, Renjie Zhao, et al., Effect of amino acids on formation of pigment precursors in garlic discoloration using UPLC–ESI-Q-TOF-MS analysis, J. Food Compos. Anal. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0889157521004312
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8197 Салем Махмуд АлиАбдуллах Мохамед, ВЛИЯНИЕ ДЕФЕКТОВ И РАДИКАЛОВ НА ЭЛЕКТРОННЫЕ, ОПТИЧЕСКИЕ И АДСОРБЦИОННЫЕ СВОЙСТВА МАЛЫХ УГЛЕРОДНЫХ КЛАСТЕРОВ, dissertation of «Национальный исследовательский ядерный университет «МИФИ»(НИЯУ МИФИ) (2021) https://ds.mephi.ru/documents/749/%D0%A1%D0%B0%D0%BB%D0%B5%D0%BC_%D0%9C_%D0%90_%D0%A2%D0%B5%D0%BA%D1%81%D1%82_%D0%B4%D0%B8%D1%81%D1%81%D0%B5%D1%80%D1%82%D0%B0%D1%86%D0%B8%D0%B8.pdf
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8210 Amrani Salma, Madi Fatiha, Nouar Leila, Effect of solvent on absorption and emission spectra of 2,2’-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100339X
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8217 Nuno Barbosa, Luca Sagresti, Giuseppe Brancato, Photoinduced Azobenzene-modified DNA Dehybridization: Insights into Local and Cooperativity Effects from a Molecular Dynamics Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04032d/
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8264 Ziqi Zheng, Junying Hu, Noam Eliaz, et al., Mercaptopropionic acid-modified oleic imidazoline as a highly efficient corrosion inhibitor for carbon steel in CO2-saturated formation water, Corros. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0010938X21006983
8265 Xiao-Ni Han, Ying Han, Chuan-Feng Chen, Supramolecular tessellations by the exo-wall interactions of pagoda[4]arene, Nat. Commun., 12, 6378 (2021) https://www.nature.com/articles/s41467-021-26729-3
8266 Yingbiao Xu, Jinyong Song, Tingyi Wang, et al., Novel Insights into the Self-assembly Behaviors of Cationic Surfactant and Bivalent Acid: Effects of Group Positions in Bivalent Acid, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221027379
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8268 Lixin Zhang, Qian Sun, Teng Su, et al., MOF-Derived 3D Porous Carbon Aerogels as an Efficient Adsorbent for Toluene in Humid Air, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/pii/S2213343721016997
8269 Anish Kumar Das, Sourav Biswas, Surya Sekhar Manna, et al., Solvent-Dependent Photophysical Properties of a Semiconducting One-Dimensional Silver Cluster-Assembled Material, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02867
8270 N. Madadi Mahani. F. Mostaghni, H. Shafiekhani, Density Functional Theory Study of the Reaction Behavior Histidine Modified Polyamidoamine Dendrimer as Nanocarrier for Delivery of Ectoine Drug, Phys. Chem. Res., 10, 225 (2022) https://www.physchemres.org/article_139708_558450b46efdded79ff95cb0cb79083c.pdf
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8272 Runhui Liang, Wenjuan Xiong, Kin Cheung Lo, et al., Revealing the Photophysical Dynamics of Selected Rigid Donor–Acceptor Systems: From Ligands to Ruthenium(II) Complexes, J. Phys. Chem. Lett., 12, 10927 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03122
8273 Yue-Ju Yang, Shi-Xiong Li, De-Liang Chen, Zheng-Wen Long, Structural and Electronic Properties of Single-Atom Transition Metal-Doped Boron Clusters MB24 (M = Sc, V, and Mn), ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03740
8274 Yupan Li, Wan Xu, Ting Wang, et al., Mechanisms and Origins of Regioselectivities of Nickel-Catalyzed β,δ-Vinylarylation of Alkenyl Esters with Vinyl Triflates and Arylzinc Reagents, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01153g/
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8282 Xi-yu Sun, Hong-jing Zhang, Qian Sun, En-Qing Gao, PB@UiO-67-CDC-(CH3)2 as an Ultrasensitive Ratiometric Fluorescence Sensor: Visible “Turn-On” Effect for Detecting Preservatives and Amino Acids, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01048
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8284 Gourhari Jana, Ranita Pal, Pratim Kumar Chattaraj, XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng–C/F and Ng–N Bonds and Possible Isomerization therein, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07677
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8286 Morad El-Hendawy, Ibtesam Desoky, Mahmoud M. Mohamed, A DFT-Weaving of Single Component Bifunctional Organocatalysts for Carbon dioxide/Propylene Oxide Coupling Reaction, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04091j/
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8442 Xiao Zhu, Liqiang Zhang, Tao Wang, et al., An updated study on NO catalytic oxidation over activated carbon: The effect of pore structure and a dual-site mechanism, Fuel (2021) https://www.sciencedirect.com/science/article/pii/S0016236121024947
8443 A. Dhandapani, S. Veeramanikandan, Raju Suresh Kumar, et al., Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5‑dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analyses, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021021220
8444 Qiang Guo, Jincheng Zhang, Xiaoyu Li, et al., Photophysical and electrochemical properties of alternating copolymers consisting of 3,4-ethylenedioxythiophene and 4,4′-diphenylamine/3,6-carbazole, Polym.-Plast. Tech. Mat. (2021) https://www.tandfonline.com/doi/abs/10.1080/25740881.2021.2005095
8445 Mouna Harzallah, Mouna Medimagh, Noureddine Issaoui, et al., Synthesis, X-ray crystal structure, Hirshfeld surface analysis, DFT, AIM, ELF, RDG and molecular docking studies of bis[4-(dimethylamino)pyridinium]di-µ-chlorido-bis[dichloridomercurate(II)], J. Coord. Chem. (2021) https://www.tandfonline.com/doi/abs/10.1080/00958972.2021.2006649
8446 Qiao Chen, Xinyu Chen, Yanning Han, et al., Multistimuli-Responsive Fluorescent Switches Based on Reversible Decomposition and Regeneration of charge-transfer Complexes, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01208
8447 Ruyi Zhao, Guodong Liu, Guohua Wei, et al., Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05000
8448 Shuangfei Zhu, Wei Yang, Qiang Gan, Changgen Feng, Comparative Quantum Chemistry Study on the Unimolecular Decomposition Channels of Pyrazole and Imidazole Energetic Materials, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08274
8449 Hongqing Zhu, Yilong Zhang, Lintao Hu, et al., Dynamic Simulation Based on a Simplified Model of 1/3 Coking Coal Molecule and Its Formation Characteristics of Hydration Films, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03345
8450 Dong-En Wu, Qin-Yuan Yin, Qing-Hui Guo, Position of Biphenyl Group Turning The Structure and Photophysical Property of D-π-π-A Prototype Fluorescent Material, Research Square (2021) https://www.researchsquare.com/article/rs-1084454/v1
8451 Jiaojiao Hao, Yang Yang, Theoretical Investigation of the Excited-State Dynamics Mechanism of the Asymmetric Two-Way Proton Transfer Molecule BTHMB, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05530
8452 Luis Gutiérrez-Arzaluz, Issatay Nadinov, George Healing, et al., Ultrafast Aggregation-Induced Tunable Emission Enhancement in a Benzothiadiazole-Based Fluorescent Metal–Organic Framework Linker, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c08889 (Multiwfn was not properly cited!)
8453 Steve Scheiner, On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09213
8454 Bowei Wu, Arsh S. Hazrah, Nathan A. Seifert, et al., Higher-Energy Hexafluoroisopropanol···Water Isomer and Its Large Amplitude Motions: Rotational Spectra and DFT Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09058
8455 Sushil Kumar Pandey, Tahira Firdoos, Pretam Kumar, et al., An insight into triel bonds in O,O'-diarylphosphorodithioates of thallium(I): Experimental and theoretical investigations, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04852j/
8456 Bo Jin, Rui Sun, Bin Huo, et al., M©B7O7+ (M = Ni, Pd, Pt): Aromatic molecular stars with a planar heptacoordinate transition metal, Chem. Commun. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cc/d1cc05844d/
8457 Krishna Gopal Chattaraj, Sandip Paul, Appraising the Potency of Small Molecule Inhibitors and Their Graphene Surface-Mediated Organizational Attributes on Uric Acid-Melamine Clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03695e/
8458 Tingting Xu, Yi Han, Zhongjin Shen, et al., Antiaromatic Dicyclopenta[b,g]/[a,f]naphthalene Isomers Showing an Open-Shell Singlet Ground State with Tunable Diradical Character, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c06677
8459 Jingjing Guo, Jun Dai, Xiaoluo Peng, et al., 9,10-Phenanthrenequinone: A Promising Kernel to Develop Multifunctional Antitumor Systems for Efficient Type I Photodynamic and Photothermal Synergistic Therapy, ACS Nano (2019) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c07730
8460 Siyuan Zhou, Wangzi Li, Qi Zhao, et al., Detoxification of the Toxic Sulfur Mustard Simulant by a Supramolecular Antidote in Vitro and in Vivo, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c15890
8461 Ephrath Solel, Marcel Ruth, Peter R. Schreiner, London Dispersion Helps Refine Steric A-Values: Dispersion Energy Donor Scales, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c09222
8462 Shuai Qian, Xiaoyang Liu, C. Heath Turner, Jason E. Bara, Glycerol-derived Solvents Containing Two or Three Distinct Functional Groups Enabled by Trifluoroethyl Glycidyl Ether, AIChE J. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17533
8463 Yi-Cong Lou, Pu Jing, DFT study of the stabilization effect on anthocyanins via secondary interactions, Food Chem.: Mol. Sci., 3, 100057 (2021) https://www.sciencedirect.com/science/article/pii/S2666566221000484
8464 Faheem Abbas, Usman Ali, Hafiz Muhammad Rizwan Ahmad, et al., Body centered non-fullerene acceptors substitution on triangular shaped Sub-phthalocyanines (SubPcs) based A-D-A organic solar cells: A step toward new strategies for better performances, Opt. Quantum Elect., 54, 21 (2022) https://link.springer.com/article/10.1007/s11082-021-03413-w (Multiwfn was not properly cited!)
8465 Hang Yang, YanFei Hu, YuQuan Yuan, et al., Structural and electronic configuration of medium-sized strontium doped magnesium SrmMgn clusters and their anions, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04116a/
8466 Zirui Wang, Weiyin Yan, Guoxiang Zhao, et al., Novel Third-Order Nonlinear Optical Materials with Craig-Möbius Aromaticity, J. Phys. Chem. Lett., 12, 11784 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03541
8467 Min Tan, Tao Li, Henan Cui, et al., Investigation on the Ionic Composition and Spectroscopic Properties of Molten NaF–AlF3–Al2O3 Salts at 1300 K, Metall. Mater. Trans. B (2021) https://link.springer.com/article/10.1007/s11663-021-02384-3
8468 Yang Pan, Yanan Guo, Jiangying Liu, et al., PDMS with Tunable Side Group Mobility and its Highly Permeable Membrane for Removal of Aromatic Compounds, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202111810
8469 Guoxuan Li, Chengmin Gui, Ruisong Zhu, Zhigang Lei, Deep eutectic solvents for efficient capture of cyclohexane in VOCs: Thermodynamic and molecular mechanism, AIChE J. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17535
8470 Peng Gao, Zonghang Liu, Fuchun Zhang, Computational Evaluation of Li-doped g-C2N Monolayer as Advanced Hydrogen Storage Media, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921043846
8471 Xiaoling Cui, Jingjing Zhang, Jie Wang, et al., Antioxidation Mechanism of Highly Concentrated Electrolytes at High Voltage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c19969 (Multiwfn was not properly cited!)
8472 Steve Scheiner, Maximal occupation by bases of π-hole bands surrounding linear molecules, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26792
8473 Ning Xie, Hanbo Yu, Jiaxuan Wang, et al., Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09305
8474 Xun Han, Min Liu, Zhong Huang, et al., Theoretical Calculation of Cocrystal Components for Explosives: A Similarity Function of Energetic Supramolecules, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00933
8475 Qiu-Feng Wang, Hong-Chuan Fan, Qian Zhou, et al., Reversible Photochromic Coordination Polymer by Phototriggered Subtle Molecular Conformation Variations, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02657
8476 Xiaoye Wang, Yulong You, Xiangxin Han, Xiumin Jiang, Product distribution and coke formation during catalytic pyrolysis of oil shale with zeolites, J. Therm. Anal. Calorim. (2021) https://link.springer.com/article/10.1007/s10973-021-11138-x
8477 Pulkit Kumar, Deepak K. Pandey, Ajit Kumar Parwani, Dheeraj K. Singh, A comprehensive multidisciplinary investigation on CO2 capture from diesel engine, Environ. Sci. Pollut. Res. (2021) https://link.springer.com/article/10.1007/s11356-021-17812-9
8478 Mariusz J. Bosiak, Alicja A. Zielińska, Piotr Trzaska, et al., Buchwald–Hartwig Amination of Aryl Halides with Heterocyclic Amines in the Synthesis of Highly Fluorescent Benzodifuran-Based Star-Shaped Organic Semiconductors, J. Org. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.joc.1c01583
8479 Biswajit Sahariah, Bani Kanta Sarma, Deciphering the Backbone Noncovalent Interactions that Stabilize Polyproline II Conformation and Reduce cis Proline Abundance in Polyproline Tracts, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07875
8480 Jing Yu, Xidong Lin, Jiapeng Liu, et al., In Situ Fabricated Quasi-Solid Polymer Electrolyte for High-Energy-Density Lithium Metal Battery Capable of Subzero Operation, Adv. Energy Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202102932
8481 Yihong Liang, Wanbao Wu, Jinwei Cao, et al., Stable Long Cycling of Small Molecular Organic Acid Electrode Materials Enabled by Nonflammable Eutectic Electrolyte, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202104538
8482 PHADISHE SOLOMON POLE, A COMPUTATIONAL STUDY OF CISPLATIN AND ITS DERIVATIVES TOWARDS THE ANALYSIS, IMPROVEMENT AND DESIGN OF ANTICANCER AGENTS, MSc dissertation of university of Johannesburg (2021) https://ujcontent.uj.ac.za/vital/access/services/Download/uj:43976/SOURCE1
8483 Chengmin Gui, Zhiwei Li, Zhigang Lei, Yichun Dong, Combinatorial screening of ionic liquid extractant for removal of methanol from methylal, Chem. Eng. Sci., 249, 117317 (2022) https://www.sciencedirect.com/science/article/pii/S0009250921008824 (Multiwfn was used but even not mentioned in the paper!)
8484 Han Hua, Jiayi Li, Shenggan Luo, et al., Design of 2,5-Furandicarboxylic Based Polyesters Degraded in Different Environmental Conditions: Comprehensive Experimental and Theoretical Study, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421027217 (Multiwfn was used but even not mentioned in the paper!)
8485 Qi Xue, Fuqiang Bi, Junlin Zhang, et al., Synthesis and characterization of two 1,2,4-oxadiazole-furazan-based nitrate ester compounds as potential energetic plasticizers, FirePhysChem (2021) https://www.sciencedirect.com/science/article/pii/S2667134421000511 (Multiwfn was not properly cited!)
8486 Nandalal Mahapatra, Swaroop Chandra, N. Ramanathan, K. Sundararajan, Experimental proof for σ and π-hole driven dual pnicogen bonding in phosphoryl chloride-nitromethane heterodimers: A combined matrix isolation infrared and ab initio computational studies, J. Mol. Struct., 1251, 132045 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021657
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8488 Yunfan Yang, Jianjie Xu, Yonggang Liu, et al., Energy-based fragmentation contribution approach for calculating the fluorescence spectrum of biomacromolecules, Chem. Phys., 554, 111425 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010421003360
8489 Mahmoud A.A. Ibrahim, Yasmeen A.M. Mohamed, Heba S.M. Abd Elhafez, et al., R•-hole interactions of group IV-VII radical-containing molecules: A comparative study, J. Mol. Graph. Model., 111, 108097 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326321002680
8490 M. Thirunavukkarasu, G. Balaji, S. Muthu, et al., Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods, Comput. Theor. Chem., 1208, 113534 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003923 (Multiwfn was not properly cited!)
8491 J. D. Deephlin Tarika, C.L.Shiny, X. D. Divya Dexlin, et al., Probing into the Outcome of Charge Transfer Interactions and Hyperconjugative Effect on the Antibacterial Molecule 4-Dimethylaminopyridine using Spectroscopic Elucidations and DFT Calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021797
8492 P. Akhileshwari, K. Sharanya, Hamid Sallam Hamdi, et al., Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021839
8493 Sehrish Sarfaraz, Muhammad Yar, Khurshid Ayub, Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants, Mater. Sci. Semicond. Proc., 139, 106334 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800121006673 (Multiwfn was not properly cited!)
8494 Gang Yang, Chengping Zhang, Hengdao Quan, Investigation on the dehydrofluorination of 2H, 3H-decafluoropentane, J. Fluorine. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022113921002098
8495 Guangjian Zeng, Lu Qiu, Xinyu Li, Tao Wen, Facile fabrication of end-functional PLLA with AIEgens via Ugi reaction, Polymer, 239, 124432 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386121010557
8496 Xingyi Liu, Jiafu Xing, Mengya Sun, Zihao Su, Phase behavior and extraction mechanism of methanol-n-hexane separation using choline-based deep eutectic solvent, J. Mol. Liq., 345, 118204 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029299
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8498 Xiaoyang Lei, Xiaomei Cao, Jingbo Wang, Xiangyuan Li, A comparative study on the autoignition characteristics of cyclopropane and propane at high temperatures, Combust. Flame, 237, 111881 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021006246
8499 Bao Wang, Tiantong Zhang, Yawen Liu, et al., Phosphine-oxide organic ligand improved Cu-based catalyst for acetylene hydrochlorination, Appl. Catal. A, 630, 118461 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926860X21004750
8500 Alexey N. Rodionov, Alexander A. Korlyukov, Alexander A. Simenel, Synthesis, structure of 5,7-dimethyl-3-ferrocenyl-2,3-dihydro-1H-pyrazolo- [1,2-a]-pyrazol-4-ium tetrafluoroborate. DFTB calculations of interaction with DNA, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021906
8501 Muhan Wang, Kaixuan Zhang, Xiang Ji, et al., Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials, Constr. Build Mater., 316, 125800 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0950061821035339
8502 Mikael A.de Souza, Kevin K.A.de Castro, Francisco W.Q. Almeida-Neto, et al., Structural and spectroscopic analysis, ADMET study, and anxiolytic-like effect in adult zebrafish (Danio rerio) of 4′-[(1E,2E)-1-(2-(2′,4′-dinitrophenyl)hydrazone-3-(4-methoxyphenyl)allyl)aniline, J. Mol. Struct., 1251, 132064 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021840
8503 Mahira Rafiq, Maham Salim, Safia Noreen, et al., End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach, J. Mol. Liq., 345, 118138 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221028634
8504 M. Rani, S. Jayanthi, S. Kabilan, R. Ramachandran, Synthesis, Spectral, Crystal structure, Hirshfeld surface, Computational analysis, and Antimicrobial studies of Ethyl-(E)-4-(2-(2-arylidenehydrazinyl)-2-oxoethyl)piperazine-1-carboxylates, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602102202X
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8506 Wen-Shuai Dai, Bin Yang, Shuai-Ting Yan, et al., Structural and Electronic Properties of LaSin–/0 (n = 2–6) Clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08487
8507 Lian Zeng, Junyan Li, Chen Qiao, et al., Combination multi-nitrogen with high heat of formation: theoretical studies on the performance of bridged 1,2,4,5-tetrazine derivatives, J. Mol. Model., 28, 3 (2022) https://link.springer.com/article/10.1007/s00894-021-04999-4
8508 Ruofei Cheng, Jie Zhang, Huifang Zhang, et al., Ir-catalyzed enantioselective B−H alkenylation for asymmetric synthesis of chiral-at-cage o‑carboranes, Nat. Commun., 12, 7146 (2021) https://www.nature.com/articles/s41467-021-27441-y
8509 Vincent de Paul Zoua, Aymard Didier Tamafo Fouegue, Désiré Bikélé Mama, et al., Ability of B12N12 fullerene like nano-cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26843
8510 Arpita Poddar, Pratim Kumar Chattaraj, Li4EPc: A metallo-organic electride comprising metal-nitrogen bonds, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26856
8511 Martin Robert Bryce, Chensen Li, Alastair K. Harrison, et al., Asymmetrical-Dendronized TADF Emitters for Efficient Non-doped Solution-Processed OLEDs by Eliminating Degenerate Excited States and Creating Solely Thermal Equilibrium Routes, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202115140
8512 Mohammad Khavani, Aliyeh Mehranfar, Mohammad Izadyar, A theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd2+, Sci. Rep, 11, 23422 (2021) https://www.nature.com/articles/s41598-021-02933-5
8513 Bai-Li Zhu, Yun-Peng Jin, Jian Jiang, et al., Two new photochromic supramolecular compositions based on viologen: photocontrolled fluorescence, aniline detection and inkless erasable printing performance, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj04918f
8514 Wenlian Wang, Xueyi Zeng, Huilin Hu, et al., 1,2,3,4-Tetrakis(2-cyanoethoxy)butane (TCEB)-Assisted Construction of Self-Repair Electrode Interface Films to Improve the Performance of 4.5 V Pouch LiCoO2/Artificial Graphite Full Cells Operating at 45 °C, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18252
8515 Vaneet Saini, Aditya Sharma, Dhruv Nivatia, et al., Machine Learning Approach for Predicting Nucleophilicity of Organic Molecules, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp05072a
8516 SZakary T. Ekstrom, Arnold L. Rheingold, John D. Protasiewicz, Synthesis and structural characterization of two rotationally flexible bis(benzoxaphosphole), Phosphorus Sulfur (2021) https://www.tandfonline.com/doi/full/10.1080/10426507.2021.2011887
8517 Chengjie Li, Timing Fang, Guohui Zhou, et al., Mechanism and Conformation Changes for the Whole Regeneration Process of Cellulose in Pyridinium-Based Ionic Liquids, Cellulose (2021) https://www.researchsquare.com/article/rs-1087872/v1
8518 Zekun Chen, Fernanda C. Bononi, Charles A. Sievers, UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning, Arxiv (2021) https://arxiv.org/pdf/2112.02169.pdf
8519 Réka EszterMokrai, Investigation of heteroelement containing conjugated systems, PhD thesis of Budapest University of Technology and Economics (2021) https://repozitorium.omikk.bme.hu/bitstream/handle/10890/16449/ertekezes.pdf
8520 Da Zhang, Rong Gu, Wenyao Guo, et al., Long-Life and High-Rate-Charging Lithium Metal Batteries Enabled by a Flexible Active Solid Electrolyte Interphase Layer, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c19952
8521 Liheng Chen, Si-Man Luo, Cong-Min Huo, et al., New insight into lignin aggregation guiding efficient synthesis and functionalization of a lignin nanosphere with excellent performance, Green Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/gc/d1gc03651c/
8522 Bo Wu, Baizhao Tan, Guizhen Tan, et al., Electroless deposition of Ni–P/Au coating on Cu substrate with improved corrosion resistance from Au(III)–DMH based cyanide-free plating bath using hypophosphite as a reducing agent, RSC Adv., 11, 39153 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra07952b
8523 Ying Lin, Jiefang Sun, Xinyue Xiang, et al., Surfactants directly participate in the molecular recognition for visual and sensitive detection of fentanyl, Sens. Actuat. B, 354, 131215 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925400521017834
8524 Le-Shi Chen, Jiao-Jiao Chen, Tong-Mei Ma, et al., CO self-promoted oxidation by gas-phase cluster anions IrVO4−, Chem. Phys. Lett., 787, 139276 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009593
8525 Ronald Columbié-Leyva, Ulises Miranda, Alberto López-Vivas, Ilya G.Kaplan, Theoretical studies of high-Tc Fe-superconductors based on BaFe2As2 in presence of dopants Rh and Pd, Mater. Today Proceed. (2021) https://www.sciencedirect.com/science/article/pii/S2214785321074526
8526 Youru Yao, Xin Hu, Yong Zhang, et al., Visible light promoted the removal of tetrabromobisphenol A from water by humic acid-FeS colloid, Chemosphere, 289, 133192 (2022) https://www.sciencedirect.com/science/article/abs/pii/S004565352103664X (Multiwfn was not properly cited!)
8527 Miao Sun, Gaojie Yan, Haifeng Ji, et al., Rational design of zwitterionic porous organic framework loading Co (II) ions to host sulfur and synergistically boost polysulfides redox kinetics for lithium sulfur batteries, Mater. Adv. (2021) https://pubs.rsc.org/en/content/articlepdf/2022/ma/d1ma00875g
8528 Carlos V.Santos-Jr, Miguel A. F. de Souza, Elfi Kraka, Renaldo T.Moura Jr, Analysis of spectator chemical bonds in SN2@C and @Si reactions mechanisms in the gas phase, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009659
8529 Xiaochun Wang, Cuiping Ma, A near-infrared fluorescent chemosensor with a remarkably large Stokes shift for the ultrasensitive detection of tyrosinase activity and bioimaging in living cells and mouse xenograft model, Sens. Actuat. B, 354, 131211 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925400521017792
8530 Pruthviraj K., Lohith T. N., Yeshwanth M., et al., MOLECULAR IODINE CATALYZED SOLVENT FREE ONE POT SYNTHESIS, CHARACTERIZATION, IN-SILICO ADME, hERG ANALYSIS, MOLECULAR DOCKING STUDIES AND DFT ANALYSIS OF 2-SUBSTITUTED 4,5-DIPHENYL-1H-IMIDAZOLE DERIVATIVES, J. Adv. Sci. Res., 12, 211 (2021) http://uomphysics.net/research/pubs/docs/1638344667-lohith_jasr.pdf
8531 Croix J. Laconsay, Tyler C. Rho, Dean J. Tantillo, The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61b14373dcbea2332a9b4c03
8532 Guocai Tian, Huanhuan Du, Qingxiang Yuan, et al., The Effects of Benzene on the Structure and Properties of Triethylamine Hydrochloride/Chloroaluminate, Crystals, 11, 1532 (2021) https://www.mdpi.com/2073-4352/11/12/1532/htm
8533 Ming-Yu Zhang, An-An Liu, Haohao Fu, et al., Regulation of Silver Precursor Reactivity via Tertiary Phosphine to Synthesize Near-Infrared Ag2Te with Photoluminescence Quantum Yield of up to 14.7%, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c02610
8534 Nivedita Acharjee, Haydar A Mohammad-Salim, Mrinmoy Chakraborty, Unveiling the Synthesis of Spirocyclic, Tricyclic and Bicyclic Triazolooxazines From Intramolecular [3+2] Azide-alkyne Cycloadditions With a Molecular Electron Density Theory Perspective, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1122676/v1
8535 Yongjun Song, Mingxing Tian, Renyou Yu, Lei He, Through-Space Charge-Transfer Emitters Developed by Fixing the Acceptor for High-Efficiency Thermally Activated Delayed Fluorescence, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c17707
8536 Lázaro A. M. Castanedo, Chérif F. Matta, Kai E. O. Ylijoki, The reaction path of cyclooctatetraene dimerization revisited, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26866
8537 Rodolfo D. Porasso, Matias I. Sancho, Mercedes Parajo, et al., Pseudorotaxane formation affected by stereo-electronic effects. A theoretical and experimental study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp04300e
8538 Daniela Lalli, Fabio Carniato, Lorenzo Tei, et al., Surprising Complexity of the [Gd(AAZTA)(H2O)2]− Chelate Revealed by NMR in the Frequency and Time Domains, Inorg. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.1c03194
8539 Ulviye Acar Çevik, Ismail Celik, Ayşen Işık, et al., Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022158
8540 Yanran Chen, Faqiong Zhao, Baizhao Zeng, Fabrication of surface molecularly imprinted electrochemical sensor for the sensitive quantification of chlortetracycline with ionic liquid and MWCNT improving performance, Talanta, 239, 123130 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0039914021010523 (Multiwfn was not properly cited!)
8541 Wen-yu Zheng, Xiao-mei Wu, Ming-xuan Li, et al., Synergistic strongly coupled super-deamidation of wheat gluten by glucose-organic acid natural deep eutectic solvent and the efficaciousness of structure and functionality, Food Hydrocolloid. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0268005X21008535
8542 Hualai Wang, Fubin Pei, Chun Liu, et al., Efficient detection for Nitrofurazone based on novel Ag2S QDs/g-C3N4 fluorescent probe, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521013044
8543 Shijie Cao, Zhengjie Chen, Wenhui Ma, Hongmei Zhang, Vacuum-assisted and alkali roasting for desulfurization of petroleum coke, J. Clean. Prod., 332, 130052 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652621042189
8544 Stefano Borocci, Felice Grandinetti, Nico Sanna, Noble-gas compounds: A general procedure of bonding analysis, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0077119
8545 Sidi Zhu, Muhammad Asim Khan, Tomohito Kameda, New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421030314
8546 Hitler Louis, Terkumbur E. Gber, Fredrick C. Asogwa, et al., Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory, Mater. Chem. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058421013018
8547 Natarajan Arumugam, Abdulrahman I. Almansour, Raju Suresh Kumar, et al., Stereoselective synthesis, structural determination, computational studies and antimicrobial activity of novel class of spiropyrroloquinoxaline engrafted ferrocenoindole hybrid heterocycle, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022511
8548 Yuanyuan Shen, Zihao Su, Qing Zhao, et al., Molecular simulation and optimization of extractive distillation for separation of dimethyl carbonate and methanol, Process Saf. Environ., 158, 181 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0957582021006595
8549 Hong-Xia Hou, Da-Gang Zhou, Rong Li, Mechanisms of bromination between thiophenes and NBS: A DFT investigation, Comput. Theor. Chem., 1208, 113545 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004035
8550 Li Zhanga, Zi-Dan Qia, Ya-Ling Ye, et al., DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn), RSC Adv., 11, 39508 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra08308b
8551 Hui Li, Hongyan Mu, Chao Xin, et al., Turning ON/OFF the fluorescence of the ESIPT state by changing the hydrogen bond distance and orientation in quinoline–pyrazole derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022663
8552 Jie Lv, Qianqian Li, Jinglan Wang, et al., Orange-red emissive Cu(I) complexes bearing Schiff base ligands: Synthesis, structures, and photophysical properties, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023000
8553 Cheng Ma, Minjian Chen, Zhengping Ding, et al., Anchoring Interfacial Nickel Cations by Tunable Coordinative Structure for Highly Stabilized Nickel-Rich Layered Oxide Cathodes, Nano Energy, 93, 106803 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2211285521010521
8554 Fan Wu, Kosuke Oki, Jiaying Xue, et al., Synthesis, Properties, and Packing Structures of Wing-Shaped N-Doped Nanographene in Various Oxidation States, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c03669
8555 Zhiling Ding, Sujun Ji, Jinfeng Zhao, Daoyuan Zheng, Combination of theoretical calculation and experiment to study the excited state proton transfer behavior of trifluoroacetamidoanthraquinone with different substitution positions, J. Mol. Struct., 1252, 132084 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022043
8556 Siyu Hou, Yan Guo, Tiezheng Miao, et al., A phenanthro[9,10-d]imidazole-based highly selective fluorescence and visual sensor for Cu2+ ion, Opt. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S092534672101034X
8557 Lingfeng Wang, Ying Qian, Two effective strategies to improve SOCT-ISC type photosensitizers: Triphenylamine BODIPY with A-D-A configuration and AIE effect and its application in A-549 cells and zebrafish, Dyes Pigments, 198, 110018 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821008846
8558 Jinyue Yang, Jingkang Wang, Xiunan Zhang, et al., Exploration of hydrogen-bonded organic framework (HOF) as highly efficient adsorbent for rhodamine B and methyl orange, Micropor. Mesopor. Mat., 330, 111624 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387181121007502
8559 Qiruonan Shen, Ting Zhu, Caie Wu, et al., Ultrasonic-assisted extraction of zeaxanthin from Lycium barbarum L. with composite solvent containing ionic liquid: Experimental and theoretical research, J. Mol. Liq., 347, 118265 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029901
8560 Zhen Cheng, Wei Yang, Qing Ma, et al., Constructing Heat-Resistant and Insensitive Energetic Compounds with the Introduction of Cyano Group into Fused Pyrazolotriazine Skeleton, Cryst. Growth Des (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00958 (Multiwfn was not properly cited!)
8561 Pengfei Wu, Long Zhou, Zhaojian Zhen, et al., Doped Organic Charge-Transfer Cocrystal with tunable Fluorescence of Wide Band Emission, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/pii/S1010603021005931
8562 Ruipeng Niu, Wenfa Zhou, Yanbing Han, et al., Modulation of naphthanthryl chalcone derivatives by push-pull electronic substituents: Ultrafast nonlinear absorption and transient dynamics, Opt. Mater., 123, 111898 (2022) https://www.sciencedirect.com/science/article/pii/S0925346721010983
8563 T.N. Lohith, S. Shamanth, M.A. Sridhar, et al., Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1,3,4 oxadiazole derivative, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021023231
8564 Shaoxiong He, Mingjie Shen, Enya Wu, et al., Molecular structure on the detoxification of fluorinated liquid crystal monomers with reactive oxidation species in the photocatalytic process, Environ. Sci. Ecotechnol. (2021) https://www.sciencedirect.com/science/article/pii/S266649842100065X (Multiwfn was not properly cited!)
8565 Feng Yang, Yuangang Xu, Pengcheng Wang, et al., Salt Formation, to Realize a Good Combination of High Energy and Low Sensitivity of Nitroform-Based Energetic Compounds, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00739
8566 Zhou Mi, Hong Yang, Huarong Li, et al., Effects of Molecular Weight and Orientation on the Membrane Permeation and Partitioning of Polycyclic Aromatic Hydrocarbons: A Computational Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04777a/
8567 LUCAS LIMA BEZERRA, ELECTROCHEMICAL AND THEORETICAL INVESTIGATION ON THE BEHAVIOR OF THE Co2+ ION IN THREE EUTECTIC SOLVENTS, Dissertation of UNIVERSIDADE FEDERAL DO CEARÁ (2021) http://repositorio.ufc.br/bitstream/riufc/63021/5/2021_dis_llbezerra.pdf
8568 Cunjian Lin, Zishuang Wu, Jianbin Liu, et al, Extremely low efficiency roll-off in vacuum- and solution-processed deep-red/near-infrared OLEDs based on 1,8-naphthalimide TADF emitters, J. Lumin. (2021) https://www.sciencedirect.com/science/article/pii/S0022231321007997
8569 Jidong Jia, Xingzhi Wu, Xueru Zhang, et al., Effect of intramolecular charge transfer on nonlinear optical properties of chalcone derivatives: a visual description of the charge transfer process, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04567a/
8570 Jingyi Wang, Chengyu Liu, Liming Cao, et al., Theoretical investigation of mechanism and ligand effects on half-sandwich iridium complexes for direct reductive amination, Mol. Catal., 517, 112050 (2022) https://www.sciencedirect.com/science/article/pii/S2468823121006660
8571 Chong Wang, Chen Guo, Screening of transition metal single atom catalysts supported on B36 cluster for nitrogen fixation, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/pii/S0360319921045456
8572 Tingting Feng, Guozhu Yang, Shu Zhang, et al., Low-Temperature and High-Voltage Lithium-Ion Battery Enabled by Localized High-Concentration Carboxylate Electrolytes, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721057119
8573 Zhuo Chen, Jinrong Wang, Nengjie Cao, et al., Three-Dimensional Graphene-Based Foams with “Greater Electron Transferring Areas” Deriving High Gas Sensitivity, ACS Appl. Nano Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c02759
8574 Dongxu Wang, Juan Chen, Xin Gao, et al., Maximizing the utilization of photo-generated electrons and holes of g-C3N4 photocatalyst for harmful algae inactivation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721056795
8575 Gholamreza Jafari, Heidar Raissi, Hassan Hashemzadeh, Molecular insight into the interaction of fluorometholone and cholesterol molecules with β-cyclodextrin and sulfobutylether-β-cyclodextrin, Comput. Theor. Chem., 1208, 113554 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21004126
8576 Lv Li, Naitian Zhang, Jia-ao Wang, et al., Stable alkoxy chain enhanced anion exchange membrane and its fuel cell, J. Membrane Sci., 644, 120179 (2022) https://www.sciencedirect.com/science/article/pii/S0376738821011200
8577 Júlia C.Diel, Kátiada Boit Martinello, Christian L.da Silveira, et al., New insights into glyphosate adsorption on modified carbon nanotubes via green synthesis: Statistical physical modeling and steric and energetic interpretations, Chem. Eng. J., 431, 134095 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721056692 (Multiwfn was not properly cited!)
8578 Shengfei Jin, Xianwei Sui, Graham C. Haug, et al., N-Heterocyclic Carbene-Photocatalyzed Tricomponent Regioselective 1,2-Diacylation of Alkenes Illuminates the Mechanistic Details of the Electron Donor–Acceptor Complex-Mediated Radical Relay Processes, ACS Catal., 12, 285 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04594
8579 Guowei Sun, Chen Fu, Mengmeng Dong, et al., The finite-difference time-domain (FDTD) guided preparation of Ag nanostructures on Ti substrate for sensitive SERS detection of small molecules, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521013202
8580 Shibei Shao, Xuping Zhou, Leina Dou, et al., Hapten Synthesis and Monoclonal Antibody Preparation for Simultaneous Detection of Albendazole and Its Metabolites in Animal-Origin Food, Foods, 10, 3106 (2021) https://www.mdpi.com/2304-8158/10/12/3106/htm
8581 Denys Snigur, Maksym Fizer, Alexander Chebotarev, et al., Spectroscopic and computational studies of erythrosine food dye protonation in aqueous solution, Dyes Pigments, 198, 110028 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821008949
8582 Fengpei Yao, Shuguang Xu, Zhicheng Jiang, et al., The inhibition of p-hydroxyphenyl hydroxyl group in residual lignin on enzymatic hydrolysis of cellulose and its underlying mechanism, Biores. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0960852421019271
8583 Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, Computational assessment of nitrogen-enriched, stable and insensitive tris(1,2,4,5-tetrazin-3-yl)amine building block for energetic applications, Energ. Mater. Front. (2021) https://www.sciencedirect.com/science/article/pii/S2666647221000774
8584 Valbonë Mehmeti, Jeton Halili, Avni Berisha, Which is better for Lindane pesticide adsorption, graphene or graphene oxide? An experimental and DFT study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030701 (Multiwfn was not properly cited!)
8585 Wei Xu, Huan Liu, Fen Mei, et al., Supramolecule-Originated Emission: A Room-Temperature Phosphorescence 2D Ionic H-Bond Network from Nonemissive Aliphatic Derivatives, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18441
8586 Xiao-Shuang Zhang, Shuang Li, Hong-Xue Cai, et al., A DFT study of carbon dioxide reduction catalyzed by group 3 metal complexes of silylamides, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S000926142100974X
8587 Shi-Qing Wang, Xinzhu Wang, Xiao-Yu Zhang, et al., Effect of the Defect Modulator and Ligand Length of Metal–Organic Frameworks on Carbon Dioxide Photoreduction, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c21663
8588 Halit Muğlu, Mustafa Akın, M. Serdar Çavuş, et al., Exploring of antioxidant and antibacterial properties of novel 1,3,4-thiadiazole derivatives: Facile synthesis, structural elucidation and DFT approach to antioxidant characteristics, Comput. Biol. Chem., 96, 107618 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1476927121001882
8589 Louis-Charl Coetzee, Adedapo Adeyinka, Nomampondo Magwa, A Theoretical Evaluation of the Efficiencies of Metal-Free 1,3,4-Oxadiazole Dye-Sensitized Solar Cells: Insights From Electron-Hole Separation Distance Analysis, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1137349/v1
8590 Ysmailyn Siqueira, Marcelo Leite Lyra, Tárcius N. Ramos, et al., Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0076490
8591 Helin Xu, Xueqin Li, Yanyan Hao, et al., Polyethyleneimine modified heterostructure porous polymer microspheres for efficient adsorption of acteoside, J. Mol. Liq., 347, 118253 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029780 (Multiwfn was not properly cited!)
8592 Aiping Xing, Dai Zeng, Zhihong Chen, Synthesis, crystal structure and antioxidant activity of butylphenol Schiff bases: experimental and DFT study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023292 (Multiwfn was not properly cited!)
8593 Changjiao Shang, Lingling Wang, Yunjian Cao, et al., Is it possible to switch ESIPT-channel of hydroxyanthraquinones with the strategy of modifying electronic groups? J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030683
8594 Xu Ji, Di Wu, Chang Li, et al., Enhanced Solubility, Dissolution, and Permeability of Abacavir by Salt and Cocrystal Formation, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01051
8595 Thamilarasan Vijayan, Jinheung Kim, Mohammad Azam, et al., Influence of co-ligand on the biological properties of Schiff base metal complexes: Synthesis, characterization, cytotoxicity, and antimicrobial studies, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6542
8596 Youven Benseghir, Albert Solé-Daura, Pierre Mialane, et al., Understanding the Photocatalytic Reduction of CO2 with Heterometallic Molybdenum(V) Phosphate Polyoxometalates in Aqueous Media, ACS Catal., 12, 453 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04530
8597 Pradyumna Mazumdar, Diganta Choudhury, Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004187 (Multiwfn was not properly cited!)
8598 Muhammad Yasir Mehboob, Rania Zaier, Riaz Hussain, In Silico Modelling of Acceptor Materials by End-capped and π-linker modifications for High-Performance Organic Solar Cells: Estimated PCE > 18%, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004138
8599 Hao Xing, Ying Yu, Junkai Liu, et al., A Discrete Platinum(II) Metallacycle Harvesting Triplet Excitons for Solution-Processed Deep-Red Organic Light-Emitting Diodes, Adv. Opt. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202101925
8600 Alvina Rasool, Saba Zahid, Muhammad Ans, et al., Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells, Opt. Mater., 123, 111907 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925346721011071
8601 Daru Seto Bagus Anugrah, Laura Virdy Darmalim, Permono Adi Putro, et al., Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory, Indones. J. Chem., 21, 1537 (2021) https://jurnal.ugm.ac.id/ijc/article/view/67961 (Multiwfn was not properly cited!)
8602 Aditya Tiwari, Gargi Tiwari, Rajendra Prasad, Dipendra Sharma, Electro-optical, electronic and conformational transitions of interstellar alkyl molecules at different temperatures: An ab-initio study, Curr. Res. Green Sust. Chem., 5, 100235 (2022) https://www.sciencedirect.com/science/article/pii/S266608652100182X?via%3Dihub
8603 Svetlana A. Katkova, Alexander S. Mikherdov, Elina V. Sokolova, et al., Intermolecular (Isocyano group)•••PtII Interactions Involving Coordinated Isocyanides in Cyclometalated PtII Complexes, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023504
8604 Isabela Dancini-Pontes, Rodrigo M. Pontes, Oxygen–platinum interaction in alcohol–platinum clusters: Substituent effect and implications to reactivity, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004047
8605 Débora H. Almeidade Brito, Francisco W. Q. Almeida-Neto, Lyanna R. Ribeiro, et al., Synthesis, structural and spectroscopic analysis, and antiproliferative activity of chalcone derivate (E)-1-(4-aminophenyl)-3-(benzo[b]thiophen-2-yl)prop-2-en-1-one in Trypanosoma cruzi, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023176
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8607 Chaoqun Tan, Heng Zhao, Xuan Wang, et al., Feasibility of micropollutants removal by solar-activated persulfate: Reactive oxygen species formation and influence on DBPs, Water Res., 210, 117981 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0043135421011751
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8612 A. Anuradha, Rinnu Sara Saji, Johanan Christian Prasana, et al., Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil, Anal. Chem. Lett., 11 (2021) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1968315
8613 Surjit Bhai, Bishwajit Ganguly, Exploiting the optical sensing of fluorophore-tagged DNA nucleobases on hexagonal BN and Al-doped BN sheets: a computational study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04009j/ (Multiwfn was not properly cited!)
8614 Cao Fang, Shenhao Wang, Hangbo Xu, Qing Huang, Degradation of tetracycline by atmospheric-pressure non-thermal plasma: Enhanced performance, degradation mechanism, and toxicity evaluation, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721075331
8615 Bishwajit Boruah, Bulumoni Kalita, Accentuating the Competency of 3d TransitionMetal Doped Mg4 Clusters towards Molecular Hydrogen Adsorption: A DFT Study, Arxiv (2021) https://arxiv.org/pdf/2112.09855.pdf
8616 Haosheng Liang, Jordan Rio, Lionel Perrin, Pierre-Adrien Payard, Salt-Enhanced Oxidative Addition of Iodobenzeneto Pd: an Inter-play Between Cation, Anionand Pd-Pd Cooperative Effects, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61bc9eed5b23d479b200b5ba
8617 Abir Sagaama, Noureddine Issaoui, Fehmi Bardak, et al., Non covalent interactions analysis and spectroscopic characterization combined with molecular docking study of N'-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide, Journal of King Saud University - Science (2021) https://www.sciencedirect.com/science/article/pii/S1018364721004407
8618 Fang Lu, Wen-Xiao Guo, Yi-Quan Zhang, Largely Enhancing the Blocking Energy Barrier and Temperature of a Linear Cobalt(II) Complex through the Structural Distortion: A Theoretical Exploration, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02858
8619 Shabbir Muhammad, Shafiq urRehman, Fatima Sarwar, et al., Insighting the functionally modified C60 fullerenes as an efficient nonlinear optical materials: A quantum chemical study, Mater. Sci. Semicond. Proc., 141, 106421 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800121007526
8620 Yang Li, Huanpeng Liu, Xiang Li, Hangyi Yu, Investigation of the effect of oxygen-containing groups on the hydrogen adsorption behavior of CSCNTs using density functional theory, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921046620
8621 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis, Comput. Theor. Chem., 1208, 113569 (2022)
8622 A. V. Gavshina, N. K. Marynich, M. G. Khrenova, I. D. Solovyev, A. P. Savitsky, The role of cysteine residues in the allosteric modulation of the chromophore phototransformations of biphotochromic fluorescent protein SAASoti, Sci. Rep., 11, 24314 (2021) https://www.nature.com/articles/s41598-021-03634-9
8623 Yuanyuan Xu, Kai Zhang, Minghao Hu, et al., Triplet exciton dynamics of pure organics with halogen substitution boosted two photon absorption and room temperature phosphorescence: a theoretical perspective, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521013639
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8625 Mengmeng Dou, Jin Wang, Zhaokun Ma, et al., Origins of selective differential oxidation of β-lactam antibiotics with different structure in an efficient visible-light driving mesoporous g-C3N4 activated persulfate synergistic mechanism, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421030818
8626 Guangchi Sun, Baozhu Yang, Xiaojuan Chen, et al., Aqueous zinc batteries using N-containing organic cathodes with Zn2+ and H+ Co-uptake, Chem. Eng. J., 431, 134253 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721058265
8627 Yuanyuan Li, Danling Zhuang, Rulin Qiu, Jun Zhu, Aromaticity-promoted CS2 Activation by Heterocycle-Bridged P/N-FLPs: A Comparative DFT Study with CO2 Capture, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp05319a/
8628 Jia-Li Chen, Nikolas Kaltsoyannis, Hybrid functional/embedded cluster study of uranium and actinide (actinide = Np, Pu, Am or Cm) mixed dioxides bulk and {110} surfaces, J. Nucl. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022311521007108
8629 Jing-jing DENG, Ze-jun LUO, Chu WANG, Xi-feng ZHU, Extraction of phenols from bio-oil aqueous fraction by hydrophobic ionic liquids, J. Fuel Chem. Technol., 49, 1832 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1872581321601081
8630 Simin Samavata, Reza Ghiasib, Bita Mohtat, Conductor-like Polarizable Continuum Model (CPCM) Solvation Analysis in a N-heterocyclic Carbene Complex of Stannocene, Inorg. Chem. Res. (2021) http://www.inorgchemres.org/article_142234_543d11ecb71ed9c55cf8a76d02406c36.pdf
8631 Alfonso Ferretti, Sourab Sinha, Luca Sagresti, et al., One-step Functionalization of Mildly and Strongly Reduced Graphene Oxide with Maleimide: An Experimental and Theoretical Investigation of the Diels-Alder [4+2] Cycloaddition Reaction, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04121e/
8632 Dongbo Mi, Yixuan Mao, Bingqing Wei, et al., Generation of Phenol and Molecular Hydrogen through Catalyst-Free C–H Activation of Benzene by Water Radical Cations, J. Am. Soc. Mass Spectrom. (2021) https://pubs.acs.org/doi/abs/10.1021/jasms.1c00268
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8634 Ahmad Gholizadeh, Behnam Dehbandi, First-principles study on structural, electronic, and magnetic properties of 3d transition metal-substituted chiral (6, 3) carbon nanotube, Comput. Condens. Matter, 30, e00621 (2021) https://www.sciencedirect.com/science/article/pii/S2352214321000824
8635 Qiaolong Zhai, Shuangmei Han, Chung-Yun Hse, 5-Sulfosalicylic acid as an acid hydrotrope for the rapid and green fractionation of woody biomass, Ind. Crop. Prod. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926669021012000 (Multiwfn was not properly cited!)
8636 Runfeng Huang, Jiali Cai, Lei Yao, et al., Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26803
8637 Mohit Kumar, Meenakshi Singh, Gautam Jaiswar, et al., Quantum Chemical, Spectroscopic, Hirshfeld surface and Molecular Docking studies on 2-aminobenzothiazole, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023747
8638 Jianjia Shen, Dong Yang, Linrui Ma, et al., Exploration of neonicotinoids as novel corrosion inhibitors for copper in a NaCl solution: Experimental and theoretical studies, Coll. Surf. A, 636, 128058 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775721019270 (Multiwfn was not properly cited!)
8639 Fenghua Geng, Rui Zhang, Luo Wu, et al., High-efficiency separation and extraction of naphthenic acid from high acid oils using imidazolium carbonate ionic liquids, Chin. J. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1004954121006145
8640 Chen Fan, Yang Liu, Yuhang Shan, Xueli Cao, A priori design of new natural deep eutectic solvent for lutein recovery from microalgae, Food Chem., 379, 131930 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814621029368
8641 Yury Torubaev, Ivan Skabitsky, Konstantin A. Lyssenko, Stages of Kitaigorodsky Aufbau Principle Detached in the Cocrystals of Cp2MX2 (M = Ti, Zr; X = Cl, Br, I) with σ- and π-Hole Donors, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01207
8642 Elizabethdel V. Gomez, Maxi A. Burgos Paci, Sebastian Amaya-Roncancio, et al., Adsorption and Diffusion of O Atoms on Metallic (100) Surfaces. Cluster and Periodic Slab approaches, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100414X
8643 Hailong Ma, Mengsi Zhang, Yaxian Zhang, et al., Computational Investigation on Potential Energy Surface Evolution: the Tautomerization from Enediyne to Enyne-allene, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009817
8644 Said Tighadouini, Smaail Radi, Othmane Roby, et al., Kinetics, thermodynamics, equilibrium, surface modelling, and atomic absorption analysis of selective Cu(II) removal from aqueous solutions and rivers water using silica-2-(pyridin-2-ylmethoxy)ethan-1-ol hybrid material, RSC Adv., 12, 611 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra06640d
8645 Zhanxiang Yuan, Jia He, Zafar Mahmood, et al., Deciphering the Ligand's geometric effect on the photophysical properties of osmium complex and its application in triplet-triplet annihilation upconversion, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821009153
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8650 Danxia Huang, Ying Wang, Baichun Hu, et al., A computational perspective for tailor-made selective Mcl-1 and Bcl-XL inhibitors, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023899
8651 Himabindu Battula, Sunita Muduli, Sony Priyanka Bandi, et al., Selective and swift-responsive “off-on” rhodamine B based chemosensors: recognition of multi-metal ions, on-site sensing of Fe(III) in water samples and bioimaging in aqueous media, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021006146
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8654 Attila Taborosi, Oiyuan He, Yusuke Ano, et al., Reaction Path Determination of Rhodium(I)-Catalyzed C–H Alkylation of N-8-Aminoquinolinyl Aromatic Amides with Maleimides, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02737
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8702 Qinghong Yang, Xujiang Wan, Yang Chen, et al., Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents, J. Mol. Model., 28, 28 (2022) https://link.springer.com/article/10.1007/s00894-021-04940-9
8703 Dongpo Liu, Muxin Lin, Weirui Chen, et al., Enhancing catalytic ozonation activity of MCM-41 via one-step incorporating fluorine and iron: The interfacial reaction induced by hydrophobic sites and Lewis acid sites, Chemosphere, 292, 133544 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522000339
8704 Rosana M. Lobayan, Roberto C. Bochicchio, Alejandro Daniel Marturet, Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326321002928
8705 Ayesha Ashraf, John M. Herbert, Shabbir Muhammad, et al., Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05863
8706 Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Mechanism of Fuel Gas Denitration on the KOH-Activated Biochar Surface, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09518
8707 Zhibin Qu, Fei Sun, Jihui Gao, Guangbo Zhao, Activity origin of boron doped carbon cluster for thermal catalytic oxidation: Coupling effects of dopants and edges, J. Coll. Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722000194
8708 Xuwei Liu, Jiayi Li, Agnès Rolland-Sabaté, et al., Experimental and theoretical investigation on interactions between xylose-containing hemicelluloses and procyanidins, Carbohyd. Polym. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0144861721014739
8709 Xin Cheng, Ya-Ling Ye, Li Zhang, et al., A theoretical study of the mono-substituent effect of superhalogens on the geometric structure, electronic properties, and hydrolysis of cisplatin, Chem. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422000027
8710 Huiyu Yang, Jingyi Zhou, Zijiang Duan, et al., Preparation of Structural Color on Cotton Fabric with High Color Fastness through Multiple Hydrogen Bonds between Polyphenol Hydroxyl and Lactam, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18532 (Multiwfn was not properly cited!)
8711 Mengling Wu, Ming Li, Liangqian Yuan, Fangfang Pan, “Useless Channels” in a Molecular Crystal Formed via F···F and F···π Halogen Bonds, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01011
8712 Andrey A. Buglak, Alexei I. Kononov, Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection, Int. J. Mol. Sci., 23, 634 (2022) https://www.mdpi.com/1422-0067/23/2/634
8713 Dongmei Xu, Suxu Wang, Tao Zhang, et al., Extraction and interaction insights for enhanced separation of phenolic compounds from model coal tar using a hydroxyl-functionalized ionic liquid, Chem. Eng. Res. Des., 178, 567 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0263876222000041
8714 Yuting Wu, Yanan Zhu, Zewei Zhang, et al., Narrowband Deep-Blue Multi-Resonance Induced Thermally Activated Delayed Fluorescence: Insights from the Theoretical Molecular Design, Molecules, 27, 348 (2022) https://www.mdpi.com/1420-3049/27/2/348/htm
8715 Yongyang Chen, Xiaomin Sun, Yixuan Huang, et al., Hierarchical Bi0.5Fe0.5VO4/honeycomb ceramic plate synergize plasma induce multi-catalysis by constructing a plasma-catalyst system for organic pollutant degradation, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622000041 (Multiwfn was not properly cited!)
8716 Dacheng Kuai, Perla B. Balbuena, Solvent Degradation and Polymerization in the Li-Metal Battery: Organic-Phase Formation in Solid-Electrolyte Interphases, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c20487
8717 Bo Li, Hujun Shen, Mingsen Deng, Feng Long Gu, Second-Order Nonlinear Optics Response of the Boron-Dipyrromethenes-Based Mislinked Expanded Porphyrins: Revealing the Role of the −BF2 Group, J. Phys. Chem. Lett., 13, 412 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03850
8718 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Theoretical Investigations on the Detecting Mechanism of a Typical 2,4,6-Trinitrophenol Fluorescence Sensor and Its Design Strategy, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08151
8719 Fayang Guo, Dabao Li, Jeremy B.Fein, et al., Roles of hydrogen bond and ion bridge in adsorption of two bisphenols onto montmorillonite: an experimental and DFT study, Appl. Clay Sci., 217, 106406 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169131722000011
8720 Wen Li, Hong-Qing Wang, Wen-Tong Gao, et al., A Strong and Rigid Coordination Adaptable Network that can be Reprocessed and Recycled at Mild Conditions, CCS Chem. (2022) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.022.202101672
8721 Junwei Shi, Peiyun Li, Xin-Yu Deng, et al., Revealing the Role of Polaron Distribution on the Performance of n-Type Organic Electrochemical Transistors, Chem. Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c04037
8722 Xiyuan Sun, Jian Wang, Pengfei Yin, et al., H2O adsorption and O-H breaking on Co5M (M=Co, Y-Ag) clusters: A DFT study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000046
8723 Adnan Ali Khan, Ashfaq Ahmad, Hassan M. Al-Swaidan, et al., CO2 Capture and Separation from H2/CH4/N2 gas mixtures by a Novel Ternary Pentagonal Monolayer “Penta-BCN”: First Principles Investigation, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000095
8724 Arooza Rafiq, Riaz Hussain, Muhammad Usman Khan, et al., Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells, Energy Technol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202100751
8725 Jinxiong Cai, Changpeng Xie, Jin Xiong, et al., High performance and heat-resistant pyrazole-1,2,4-triazole energetic materials: Tuning the thermal stability by asymmetric framework and azo-bistriazole bridge, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721060502
8726 Pengfei Hao, Xing Liu, Chunyu Guo, et al., Lattice solvent controlled photochromism of tripyridyl-triazine-based zinc bromide complexes, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/qi/d1qi01242h
8727 Wei He, Weak Interaction Study of Terahertz Spectra for salicylic acid and its derivatives, Msc dissertation of GUILIN UNIVERSITY OF ELECTRONIC TECHNOLOGY (2021) https://cdmd.cnki.com.cn/Article/CDMD-10595-1021843748.htm
8728 Xinyu Wang, Baoyou Liu, Huilong Yang, Jie Tian, Properties of binary mixtures of a novel Natural deep eutectic solvent (glycolic acid + xylitol) and water at several temperatures, Fluid Phase Equilibr. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378381222000152
8729 Xuecheng Zhou, Shasha Yang, Huan Yang, et al., Mechanism of heteroatom-doped Cu5 catalysis for hydrogen evolution reaction, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319921048321
8730 Nan Lu lun, Hui Liang, Chengxia Miao, et al., Theoretical investigation of the mechanism of DMAP-promoted [4 + 2]-annulation of prop-2-ynylsulfonium with isatoic anhydride, Can. J. Chem. (2022) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2021-0174
8731 Anahita Bakhshandeh, Fatemeh Ardestani, Hamid Reza Ghorbani, Masoud Darvish Ganji , Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment, J. Mol. Model., 28, 32 (2022) https://link.springer.com/article/10.1007/s00894-021-04947-2
8732 Renjie Deng, Manlin Zeng, Yao Tian, Para-selective nitration of bromobenzene catalyzed by Hβ zeolite with NO2 and its theoretical studies, Res. Chem. Intermediat. (2022) https://link.springer.com/article/10.1007/s11164-021-04647-9 (Multiwfn was not properly cited!)
8733 Behzad Khalili, Manouchehr Mamaghani, Narges Bazdid-Vahdati, Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06–2X computational study, Theor. Chem. Acc., 141, 3 (2022) https://link.springer.com/article/10.1007/s00214-021-02862-6
8734 Liping Jiang, Xiaolong Fu, Saiqin Meng, et al., Graphene Oxide–(Ferrocenylmethyl) Dimethylammonium Nitrate Composites as Catalysts for Ammonium Perchlorate Thermolysis, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c03817
8735 Jiyang Li, Haiming Hua, Xiangbang Kong, et al., In-situ probing the near-surface structural thermal stability of high-nickel layered cathode materials, Energy Storage Mater., 46, 90 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2405829722000071 (Multiwfn was not properly cited!)
8736 Ling Yuan, Jiawei Wen, Pengge Ning, et al., Inhibition Role of Solvation on the Selective Extraction of Co(II): Toward Eco-Friendly Separation of Ni and Co, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c06307
8737 Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher, Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61dd55906be42029402a6f35
8738 Qingyue Li, Wenzhi Li, Yuxi Wang, et al., The effect of the sixth ligand on the reactivity of S=2[FeIV(O)(TQA)(L)]n+ complexes, J. Dalian Polytech. Univ., 40, 427 (2021) https://dlqg.cbpt.cnki.net/WKB/WebPublication/paperDigest.aspx?paperID=18ff6450-6394-4c55-acf6-5988a04d6934
8739 Govind Lal Sidhardh, Adithi Ajith, Ebin Sebastian, Anil Shaji, Local Phonon Environment as a Design Element for Long-lived Excitonic Coherence: Dithia-anthracenophane Revisited, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61d7dbbd90fc8a634fed3a4f
8740 Sirui Yang, Chen Cao, Jiayu Li, et al., Unveiling the π-Chain Effect on Charge Transfer and Charge Recombination Among Donor−π–Acceptor Material Systems, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09884
8741 Saugata Sahu, Samiran Banu, Anand Kumar Sahu, et al., Molecular-level Insights into Inherent Heterogeneity of Maline Deep Eutectic System, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000137
8742 Bo Zhang, Xiao Shi, Yu Zhang, et al., The implication of phenolic acid matrix effect on the volatility of ethyl acetate in alcohol-free wine model: Investigations with experimental and theoretical methods, Food Chem., 378, 132114 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814622000759
8743 Jiawei Wang, Qiaonan Zhu, Feng Li, et al., Low-temperature and high-rate Zn metal batteries enabled by mitigating Zn2+ concentration polarization, Chem. Eng. J., 433, 134589 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722000973
8744 Mojtaba Rezaeian, Mohammad Izadyar, Mohammad Reza Housaindokt, Thermal Decomposition of Amino Acid Ionic Liquids: Mechanism insight, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000216
8745 Peng Cui, Yuan Xue, Edge-oxidation induced non-radiative recombination dynamics in graphene quantum dots: a theoretical insight from Fermi’s golden rule, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2025465
8746 Maricruz Rangel-Galván, María Eugenia Castro, Jose Manuel Perez-Aguilar, et al., Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System, Molecules, 27, 414 (2022) https://www.mdpi.com/1420-3049/27/2/414
8747 Gaojun An, Yangfeng Xia, Zhenzhen Xue, et al., Combination of Theoretical and Experimental Insights into the Oxygenated Fuel Poly(oxymethylene) Dibutyl Ether from n-Butanol and Paraformaldehyde, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c06452
8748 NilgünŞen, Crystal engineering with energetic picric acid halogen-based salts: Promising properties of a new family of insensitive materials, J. Mol. Struct., 1254, 132381 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022000540
8749 Wen-jun Hu, Rui-jun Gou, Shu-hai Zhang, et al., Theoretical investigation on the intermolecular interactions between 3-nitro-1,2,4-triazol-5-one and 2,6-diamino-3,5-dinitropyrazine-1-oxide using DFT methods, Chem. Papers (2022) https://link.springer.com/article/10.1007/s11696-021-02059-y
8750 Yue Wang, Guijian Zhang, Xin Shi, et al., New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1165681/v1
8751 Asma Amiri, Reza Ghiasi, Karim Zare, Reza Fazaeli, Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation, Russ. J. Phys. Chem. A, 95, S323 (2021) https://link.springer.com/article/10.1134/S0036024421150036
8752 Shuai-Ting Yan, Hong-Guang Xu, Xiling Xu, Weijun Zheng, Anion photoelectron spectroscopy and theoretical calculations of Cu4On−/0 (n = 1-4): Identification of stable quasi-square structure for Cu4O4−, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0078415
8753 Wanbao Wu, Yiyang Bo, Deping Li, et al., Safe and Stable Lithium Metal Batteries Enabled by an Amide-Based Electrolyte, Nano-Micro Lett., 14, 44 (2022) https://link.springer.com/article/10.1007/s40820-021-00780-7
8754 Yayu Yanga, Sijia Hao, Xiangmin Lei, et al., Design of metalloenzyme mimics based on self-assembled peptides for organophosphorus pesticides detection, J. Hazard. Mater., 428, 128262 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422000504 (Multiwfn was not properly cited!)
8755 Prasenjit Das, Pratim Kumar Chattaraj, Stabilisation of Li(0)-Li(0) bond by normal and mesoionic carbenes and electride characteristics of the complexes, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2026512
8756 Yuanhong Zhuang, Zhengli Guo, Qiong Zhang, et al., Preparation of functionalized pectin through acylation with alkyl gallates: Experiments coupled with density functional theory, Int. J. Biol. Macromol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S014181302200085X
8757 Faezeh Pakravesh, Mohammad Izadyar, Foroogh Arkan, Improvement the energy conversion efficiency of organic dye-based solar cells by pioneer solvents, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2027033
8758 Ke Yuan, Fulin Li, Lincai Peng, et al., Separation of 1,8-Cineole and Terpenes by Liquid-liquid Extraction with Green Alkanediols, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000514
8759 S. Manivela, Bhavya Gangadharappa, N.Elangovan, et al., Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000666
8760 Chenchen Li, Haiyang Huang, Fen Liu,, et al., Synthesis of (Thio)Furan-Fused Phospholes via Phosphonation Cyclization and a Base-Promoted Phospha-Friedel–Crafts Reaction, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02577
8761 Yujie Cong, Xiaoyu Wang, Chuang Yao, et al., Controlling the Interaction between Fluorescent Gold Nanoclusters and Biointerfaces for Rapid Discrimination of Fungal Pathogens, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22045
8762 Zhe Tang, Qingtong Liu, Siping Liu, et al., Unraveling excited state dynamics and photophysical properties for a series of phenol-quinoline derivatives by controlling hydrogen bond geometry, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022000314
8763 Sabrina Sadi, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, The effects of solvent nature and steric hindrance on the reactivity, mechanism and selectivity of the cationic imino-Diels–Alder cycloaddition reaction between cationic 2-azadienes and arylpropene, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4311
8764 Wenjing Miao, Xinwen Gai, Fengyang Zhao, Jingang Wang, Excitation induced asymmetric fluorescence emission in 2D-WS2 Quantum Dots, Mater. Adv. (2022) https://pubs.rsc.org/en/Content/ArticleLanding/2022/MA/D1MA01178B
8765 B Manjunatha, Yadav D. Bodke, H M Kumaraswamy, et al., Synthesis, Computational, Hepatoprotective, Antituberculosis and Molecular Docking Studies of Some Coumarin Derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022000837
8766 Jin Wang, Ru Si, Qingqing Zhang, et al., Tumor-microenvironmental-response Bi-functional molecules for efficient imaging and anti-tumor activity therapy, Eur. J. Med. Chem., 230, 114120 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0223523422000228
8767 Zhijun Zhao, Jubao Gao, Mingsheng Luo, et al., Molecular Simulation and Experimental Study on Low-Viscosity Ionic Liquids for High-Efficient Capturing of CO2, Energy Fuels (2022) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c02928
8768 Sreehari Surendran Rajasree, Jierui Yu, Saied Md Pratik, et al., Superradiance and Directional Exciton Migration in Metal–Organic Frameworks, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.1c11979
8769 Chenggang Song, Mingyue Wu, Yanxin Zhang, et al., Bioactive Monomer and Polymer Polyketides from Edible Mushroom Cortinarius caerulescens as Glutamate Dehydrogenase Inhibitors and Antioxidants, J. Agric. Food Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.1c07119
8770 M. B. Fathi, N. Kamalkhani, The Plausible Superexchange Pathway Inside the Magnetic Molecule Tripyridinium Bis[tetrachloroferrate(III)] Chloride via Study of DOS and MOs, Russ. J. Phys. Chem. A, 95, S380 (2021) https://link.springer.com/article/10.1134/S0036024421150097 (Multiwfn was not properly cited!)
8771 Dan Deng, Bingbing Suo, Wenli Zou, New Light on an Old Story: Breaking Kasha’s Rule in Phosphorescence Mechanism of Organic Boron Compounds and Molecule Design, Int. J. Mol. Sci., 23, 876 (2022) https://www.mdpi.com/1422-0067/23/2/876/htm
8772 Ran Wei, Lifeng Jia, Xueli Jia, Hongsheng Zhai, The sensing mechanism of a flavone-based ESIPT fluorescent chemodosimeter for selective recognition towards fluoride: a theoretical, RSC Adv., 12, 2262 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra06431b
8773 Lin Wang, Yichen Zhao, Jiaxin Li, et al., Two Schiff-base fluorescent-colorimetric probes based on naphthaldehyde and aminobenzoic acid for selective detection of Al3+, Fe3+ and Cu2+ ions, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S0022286022001041
8774 M. N. Somashekar, P. R. Chetana, B. S. Chethan, et al., Synthesis and characterization of Zinc(II) complex with ONO donor type new Phenylpropanehydrazide based ligand: Crystal Structure, Hirshfeld Surface Analysis, DFT, Energy Frameworks and Molecular Docking, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S0022286022001028
8775 Shuyi Zong, Jingkang Wang, Xin Huang, et al., Formation and stabilization mechanism of mesoscale clusters in solution, IUCrJ (2022) https://journals.iucr.org/m/issues/2022/02/00/lt5045/index.html
8776 Senqi Guo, Chun Zhu, Guoqing Chen, et al., A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters, Theor. Chem. Acc., 141, 6 (2022) https://link.springer.com/article/10.1007/s00214-022-02865-x
8777 Xiang Li, Yao Long, Chong Zhang, et al., Symmetrical cyclo-N5ˉ hydrogen bonds: stabilization mechanism of four non-metallic cyclo-pentazolate energetic salts, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05340j/
8778 Li Xinying, Wanli Zhang, Theoretical study on the nature of Gold-X(IVA) interaction, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1244542/v1
8779 Aysha Fatima, Ghazala Khanum, Arun Sharma, et al., Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2026989
8780 Wangyang Ding, Zhouhong Xue, Jiayu Li, et al., Excited State Properties of Layered Two-Dimensional MSi2N4 (M = Mo,Cr and W) Materials from First-Principles Calculations, ECS J. Solid State Sci. Technol. (2022) https://iopscience.iop.org/article/10.1149/2162-8777/ac4c80/pdf
8781 Huaxiang Leng, Yuxuan Wang, Juan Wang, et al., Dual-Emission GFP Chromophore-Based Derivative for Imaging and Discriminating Aβ Oligomers and Aggregates, Anal. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c03452
8782 Riho Mitobe, Yui Sasaki, Wei Tang, et al., Multi-Oxyanion Detection by an Organic Field-Effect Transistor with Pattern Recognition Techniques and Its Application to Quantitative Phosphate Sensing in Human Blood Serum, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c21092
8783 Wenjia Hao, Jin Bo, Lin Liao, et al., 1-Hydroxy-1,2,3,4-tetrazole and its transition metal complexes: A family of green high-energy catalysts for ammonium perchlorate, J. Solid State Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022459622000202
8784 Zhihao Gong, Han Wang, Dimitris V. Vayenas, Qun Yan, Enhanced electrochemical removal of sulfadiazine using stainless steel electrode coated with activated algal biochar, J. Environ. Manage., 306, 114535 (2022) https://www.sciencedirect.com/science/article/pii/S0301479722001086
8785 Haijie Zhang, Rui Gao, Hong Li, et al., Formation mechanism of typical aromatic sulfuric anhydrides and their potential role in atmospheric nucleation process, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222000146
8786 Vamshi M. Katukuri, Nikolay A. Bogdanov, Ali Alavi, Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO2 with fully correlated quantum chemical methods, Arxiv (2022) https://arxiv.org/pdf/2201.05495.pdf
8787 Renxing Lin, Jian Xu, Mingyang Wei, et al., All-perovskite tandem solar cells with improved grain surface passivation, Nature (2022) https://www.nature.com/articles/s41586-021-04372-8
8788 Hui Su, Xudan Dou, Dandan Xu, et al., Fe0-loaded superfine powdered activated carbon prepared by ball milling for synergistic adsorption and persulfate activation to remove aqueous carbamazepine, Chemosphere, 293, 133665 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522001588
8789 Hao Cheng, Chao Qin, Bing Yang, et al., Non-covalent binding interaction between phthalic acid esters and DNA, Environ. Int., 161, 107095 (2022) https://www.sciencedirect.com/science/article/pii/S0160412022000216
8790 Ronald L. Birke, John R. Lombardi, DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO2 Nanoparticle, Nanomaterials, 11, 1491 (2021) https://www.mdpi.com/2079-4991/11/6/1491
8791 Maham Salim, Mahira Rafiq, Rasheed Ahmad Khera, et al., Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach, Solar Energy, 233, 31 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0038092X22000196
8792 Frederik Philippi, Kateryna Goloviznina, Zheng Gong, Charge transfer and polarisability in ionic liquids: a case study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04592j/
8793 Ke Zhou, Yang-Yang Zhang, Xiao-Tong Chen, Shu-Xian Hu, 12-Membered Ring Carbides with Stabilization of Actinide Atoms, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03341
8794 K.Rudharachari Maiyelvaganan, Muthuramalingam Prakash, Mahesh Kumar Ravva, Simultaneous Interaction of Graphene Nanoflakes with Cations and Anions: A Cooperativity Study. Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000147
8795 Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Effect of K-decoration on the generation and reduction of N2O onto a biochar surface, Fuel, 316, 123148 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122000199
8796 Yu-ling Liu, He Huang, Yong-jin Peng, Fluorescent Probe for Simultaneous Detection of Human Serum Albumin and Sulfite: A Theoretical Analysis, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001144
8797 Xiaoying Ma, Siyuan Liu, Tao Liu, Theoretical investigation on the cycloaddition catalyzed by rhodium silylenoid to construct silicon-containing rings, Mol. Catal., 519, 112138 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122000268
8798 Yuting Chu, Mingzhu Xia, Fengyun Wang, et al., The Uptake Performance and Microscopic Mechanism of Inorganic-organic Phosphorus Hybrid Amorphous Hydroxyapatite for Multiple Heavy Metal Ions, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722001388 (Multiwfn was not properly cited!)
8799 Li Tian-wei, Yang Feng, Ding Lu-jia, et al., Synthesis, characterization, and crystal structure of 2-oxo-5-nitro-3-(5-nitroimino-1,3,4-oxadiazole-2-yl)-pyrazine, Energ. Mater. Front. (2022) https://www.sciencedirect.com/science/article/pii/S266664722200001X
8800 Xiujuan Wang, Shuang Gao, Junhua Chen, et al., Rotational Spectra of 2-Ethynylpyridine and Its Monohydrate: Influence of the Ortho-Substitution on Ring Geometry and Intermolecular Hydrogen Bonds, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10013
8801 Tianwei Mu, Manhong Huang, Gang Chen, Rui Zhang, Transport mechanisms and desalination performance of the PSF/UiO-66 thin-film composite membrane: a molecular dynamics study, Mol. Simulat. (2022) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.2025233
8802 Jiaming Song, Naiyu Cui, Xuran Mao, et al., Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight, Materials, 15, 797 (2022) https://www.mdpi.com/1996-1944/15/3/797
8803 Shamsa Bibi, Shafiq Ur-rehman, Laryeb Khalid, et al., Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study, RSC Adv., 12, 2873 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra09319c
8804 Bo Li, Hui Xu, Yanfeng Dang, K. N. Houk, Dispersion and Steric Effects on Enantio-/Diastereoselectivities in Synergistic Dual Transition-Metal Catalysis, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.1c12664
8805 Xiaoting Wang, Bin Li, Hui Wang, et al., Strong σ-Hole Triel-Bond between C5H5Tr (Tr=B, Al, Ga) and N‐base (N‐base =NCH, NH3, NC-): Cooperativity and Solvation Effects, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422000446
8806 Xiaosong Xu, Renfa Zhang, Wenxin Xia, et al., Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystals in an External Electric Field, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000202
8807 Mônica Sá, Jorge M.G. Sarraguça, Francisco F.de Sousa, et al., Structural, thermal, vibrational, solubility and DFT studies of a tolbutamide co-amorphous drug delivery system for treatment of diabetes, Int. J. Pharmaceut. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378517322000539
8808 Chaofeng Zhao, Lu Sun, Yuejie Ai, Weiwei Liu, Adsorption dynamics and intrinsic mechanism of POPs on corrole-based COF: A computational study, J. Clean. Prod. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652622002074
8809 Lei Liu, Ran Ding, Yueyuan Mao, Bingqing Sun, Theoretical Investigations on the Nitro-explosive Sensing Process of a MOF Sensor: Roles of Hydrogen Bond and π-π Stacking, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422000604
8810 Jie Zeng, Shicheng Dong, Chenshu Dai, Jun Zhu, Predicting Dinitrogen Activation by Five-Electron Boron-Centered Radicals, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03546
8811 Xueyan Liu, Minshu Cui, Kangping Cui, et al., Construction of Li/K dopants and cyano defects in graphitic carbon nitride for highly efficient peroxymonosulfate activation towards organic contaminants degradation, Chemosphere, 294, 133700 (2022) https://www.sciencedirect.com/science/article/abs/pii/S004565352200193X
8812 Yuanxiang Mao, Jialiang Liang, Lei Jiang, et al., A comparative study of free chlorine and peroxymonosulfate activated by Fe(II) in the degradation of iopamidol: Mechanisms, density functional theory (DFT) calculatitons and formation of iodinated disinfection by-products, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722002601
8813 Jianan Chen, Zhipeng Li, Yanrong Jiang, et al., Study of electronic structures and the micro-solvation effect of SO3– and HSO3– in atmospheric aerosols, J. East China Normal Univ., 2022, 31 https://xblk.ecnu.edu.cn/CN/10.3969/j.issn.1000-5641.2022.01.005
8814 S. Sebastian, S. Sylvestre, N. Sundaraganesan, et al., Conformational analysis, Molecular Structure, Spectroscopic, NBO, Reactivity Descriptors, Wavefunction and Molecular Docking Investigations of 5,6-dimethoxy-1-indanone: A potential anti Alzheimer’s Agent, Heliyon (2022) https://www.sciencedirect.com/science/article/pii/S2405844022001098
8815 Q. H. Zhang, Y.Y. Li, Y. Lei, et al., Comparison of the synergistic inhibition mechanism of two eco-friendly amino acids combined corrosion inhibitors for carbon steel pipelines in oil and gas production, Appl. Surf. Sci., 583, 152559 (2022) https://www.sciencedirect.com/science/article/abs/pii/S016943322200143X
8816 Hao Su, Xuepeng Zhang, Guoqing Zhang, 2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/60c755624c89194b40ad46a9
8817 Sushma Priya Yeddu, Pooventhiran Thangaiyan, Adamilli Veeraiah, et al., Vibrational Spectral Studies, Quantum Mechanical Properties, and Biological Activity Prediction and Inclusion Molecular Self-Assembly Formation of N-N'-Dimethylethylene Urea, Biointerf. Res. Appl. Chem., 12, 3996 (2022) https://doi.org/10.33263/BRIAC123.39964017
8818 Gang Cheng, Bo Tan, Zhaolun Zhang, et al., Characteristics of coal-oxygen chemisorption at the low-temperature oxidation stage: DFT and experimental study, Fuel, 315, 123120 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236121029793
8819 Xianyong Hong, Sidi Zhu, Mingzhu Xia, et al., Investigation of the Efficient Adsorption Performance and Adsorption Mechanism of 3D Composite Structure La Nanosphere-coated Mn/Fe Layered Double Hydrotalcite on Phosphate, J. Colloid Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722001692
8820 S. Sowrirajan, N. Elangovan, G. Ajithkumar, K. P. Manoj, (E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.2006245
8821 Huanxin Guo, Huidong Zhang, Shuaijun Liu, et al., Efficient and Stable Methylammonium-Free Tin-Lead Perovskite Solar Cells with Hexaazatrinaphthylene-Based Hole-Transporting Materials, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22659
8822 Yan Zhang, Yongsheng Yang, Ying Xue, Elucidating mechanism and reactivity of reaction between donor-acceptor-acceptor 1,3-bisdiazo compound and cinnamyl alcohol catalyzed by Rh2(OAc)4: a DFT study, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj05542a/
8823 Yaxin Gao, Huta Banjade, Menghao Wu, Puru Jena, SbCl4: An Exceptional Superhalogen as the Building Block of a Mixed Valence Supercrystal with Unconventional Ferroelectricity, J. Phys. Chem. Lett., 13, 1049 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c04119
8824 Sidi Zhu, Yexiang Chen, Muhammad Asim Khan, et al., In-Depth Study of Heavy Metal Removal by an Etidronic Acid-Functionalized Layered Double Hydroxide, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22035
8825 Ledong Zhu, Mark A. Maskeri, Melissa Ramirez, et al., Computational Exploration of Anomalous Regioselectivities in Cycloadditions of Ketenes to Oxazolines, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c00001
8826 Honglei Wang, Yanliang Zhao, Huixuan Zhao, et al., In silico design of metal-free hydrophosphate catalysts for hydrogenation of CO2 to formate, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04582b/
8827 Irina S. Aliyarova, Elena Yu. Tupikina, Daniil M. Ivanov, Vadim Yu. Kukushkin, Metal-Involving Halogen Bonding Including Gold(I) as a Nucleophilic Partner. The Case of Isomorphic Dichloroaurate(I)·Halomethane Cocrystals, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03482
8828 Ying-Ying Peng, Bi-Fei Li, Peng Li, et al., Modification of the Second Harmonic Generation and Fluorescence Efficiency of D289 Dye Based on a Donor–Acceptor Structure, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09862
8829 Yaxu Sun, Xiaoyan Jia, Ru Yang, et al., Deep eutectic solvents boosting solubilization and Se-functionalization of heteropolysaccharide: Multiple hydrogen bonds modulation, Carbohyd. Polym. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0144861722000637
8830 K. Thibi Mol, T. F. Abbs Fen Reji, H. Marshan Robert, Synthesis, Spectroscopic Investigation And Quantum Chemical Computation Of 2-(2-Arylamino-4-Aminothiazol-5-Oyl) Naphthalene Derivatives, J. Cryst. Growth. (2022) https://www.sciencedirect.com/science/article/pii/S0022024822000410 (Multiwfn was not properly cited!)
8831 Sabir Ali Siddique, Hasnain Sajid, Mazhar Amjad Gilani, et al., Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000196
8832 Lu Zhang, Xinyu Zhang, Ci Wei, et al., Interface engineering of Z-scheme α-Fe2O3/g-C3N4 photoanode: Simultaneous enhancement of charge separation and hole transportation for photoelectrocatalytic organic pollutant degradation, Chem. Eng. J., 435, 134873 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722003801 (Multiwfn was not properly cited!)
8833 Siwei Yang, Yaxuan Cheng, Huiling Liu, Xuri Huang, Catalytic activity of Ru-N4 doped vacancy fullerenes (Ru-N4-C54 and Ru-N4-C64) for oxygen reduction and CO oxidation: A density functional theory investigation, Appl. Organomet. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6577
8834 Alessandro Dessì, Barbara Sechi, Roberto Dallocchio, et al., Comparative enantioseparation of planar chiral ferrocenes on polysaccharide-based chiral stationary phases, Chirality (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/chir.23417
8835 Rui Sun, Bo Jin, Bin Huo, et al., Planar pentacoordinate carbon in a sulphur-surrounded boron wheel: The global minimum of CB5S5+, Chem. Commun. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cc/d1cc07313c/
8836 Xiaojun Ning, Han Dang, Runsheng Xu, et al., Co-hydrothermal carbonization of biomass and PVC for clean blast furnace injection fuel production: Experiment and DFT calculation, Renew. Energ. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0960148122000921
8837 Citra Deliana Dewi Sundari, Atthar Luqman Ivansyah, Octia Floweri, et al., Insights into the intermolecular interactions and temperature-concentration dependence of transport in ionic liquid-based EMI-TFSI/LiTFSI electrolytes, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj05489a/
8838 Yong Qin, Xijun Wu, Nan Zhou, et al., The simulation study of transport performance of HU drugs on functionalized graphene nanosheets based on the Density Functional Theory, Comput. Theor. Chem., 1209, 113604 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000172
8839 Huangmei Zhou, Yu Zhao, Xihang Chen, Sanjun Zhang, Ultrafast spectroscopic studies of the pH responsive 9-acridinecarboxylic acid as a ratiometric and fluorescence lifetime pH indicator, Microchem. J., 176, 107240 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22000686
8840 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Comparison of the excited-state proton transfer and single electron transfer mechanisms of the natural antioxidant Juglone and its dimer 3,3′-bijuglone, J. Photochem. Photobiol. A, 427, 113825 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022000569
8841 Qi Li, Yu Wan, Qiao Zhou, et al., Exploring the effect of nitrile substituent position on fluorescence quantum yield of ESIPT-based oxazoline derivatives: A TDDFT investigation, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522001019
8842 Yunsheng Xue, Mohan Chen, Zheng Li, et al., Effects of hydroxyl group, glycosylation and solvents on the antioxidant activity and mechanism of maclurin and its derivatives: Theoretical insights, J. Mol. Liq., 351, 118609 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222001465
8843 Ramling S. Mathpati, Abhishek Kumar Yadav, Vikas D. Ghule, Srinivas Dharavath, Potential energetic salts of 5,5′-methylenedi(4H-1,2,4-triazole-3,4-diamine) cation: Synthesis, characterization and detonation performance, Energ. Mater. Front. (2022) https://www.sciencedirect.com/science/article/pii/S2666647222000161
8844 Chensen Li, Alastair K. Harrison, Yuchao Liu, et al., TADF Dendronized Polymer with Vibrationally Enhanced Direct Spin-Flip between Charge-Transfer States for Efficient Non-doped Solution-Processed OLEDs, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/pii/S1385894722004302
8845 Umida Tillaeva, Jamshid Ashurov, Gulnora Tillaeva, et al., Structural characterization of benzketozone monohydrate, Zeitschrift für Naturforschung B (2022) https://www.degruyter.com/document/doi/10.1515/znb-2021-0170/html
8846 Guangmao Li, Shengya Qiao, Chen Zhu, et al., Methane and Acetylene Detection in Transformer Oil Based on Raman Spectroscopy, 2021 11th International Conference on Power and Energy Systems (ICPES) (2021) https://ieeexplore.ieee.org/abstract/document/9683938
8847 Xuan Meng, Liying Song, Jinfeng Zhao, et al., Theoretical insights into effects of solvent polarity on excited-state N–H proton transfer behavior for a new fluorophore of 3-tosylamino-N-cyclohexylphthalimide, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4320
8848 Saurodeep Mandal, Koushik Pramanik, Sujoy Das, et al., Spectroscopic and Computational Studies on a Dansyl Based Luminescent Probe: Detection of Water Contaminant in Hygroscopic Deuterated Solvents, Lett. Org. Chem., 19, 71 (2022) https://www.ingentaconnect.com/content/ben/loc/2022/00000019/00000001/art00014
8849 Hasan Can Gulbalkan, Zeynep Pinar Haslak, Cigdem Altintas, et al., Multi-Scale Computational Screening to Accelerate Discovery of IL/COF Composites for CO2/N2 Separation, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/pii/S1383586622001381
8850 Qiang Chen, Meifang Liu, Xiangdong Liu, et al., Controlled Preparation of PAMS Hollow Core Microcapsules with High Uniformity and Its Application in the Production of GDP Fuel Capsules for ICF Engineering, Fund. Res. (2022) https://www.sciencedirect.com/science/article/pii/S2667325822000437
8851 Kai Zhang, Qun Zhang, Muzhen Li, et al., Theoretical Study on the Light-Emitting Mechanism of Multifunctional Thermally Activated Delayed Fluorescence Molecules, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c10612
8852 Mengyao Hao, Davin Tan, Weijie Chi, Ze-Sheng Li, A π-Extended Triphenylamine Based Hole-Transporting Material for Dopant-Free Perovskite Solar Cells: via the Heteroatom Substituted, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05503h/
8853 Xiao Zhao, Weihua Zhu, Optimization and design for the curing process of solid azide propellant: Influence of typical components on the curing reactions of PBT binders with TDI, J. Chin. Chem. Soc. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100510
8854 T.-L. Jiang, W.-Z. Li, Q.-F. Gao, et al., Syntheses, crystal structures and Hirshfeld surface analysis of (Z)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a novel ZnII complex, Acta Cryst., C78, 123 (2022) https://scripts.iucr.org/cgi-bin/paper?lf3125
8855 Rehana Bano, Muhammad Arshad, Tariq Mahmood, et al., Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices, Mater. Sci. Semicond. Proc., 143, 106518 (2022) https://www.sciencedirect.com/science/article/abs/pii/S136980012200066X
8856 Xue-Qian Huang, Xun-Lei Ding, Jian Wang, et al., Exploring Trimetallic Clusters Containing Alkali and Alkaline Earth Metal Atoms with High Activity for Nitrogen Activation, ResearchGate (2022) https://www.researchsquare.com/article/rs-1262399/v1
8857 Saikat Roy1and, Anakuthil Anoop, Insights into the active catalyst formation in palladium catalyzed coupling reaction from di-nuclear palladium acetate: A DFT study, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61f321ebe4d9b8f15bfa4fbc
8858 Lu Liu, Yue-Ming Yu, Yue-Ming Yu, et al., The First Cocrystallization of Milrinone with Nutraceuticals: The Adjusting Effects of Hydrophilicity/Hydrophobicity in Cavities on the In Vitro/In Vivo Properties of the Cocrystals, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01143
8859 Ying Tian, Jiayi Li, Han Hu, et al., Acid-Triggered, degradable and high strength-toughness copolyesters: Comprehensive experimental and theoretical study, J. Hazard. Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422001807
8860 Ali Yildirim, F. A. Celik, Musa Çıbuk, Engin Yilmaz, Investigation of bond orientational order of new Schiff base and theoretical study on Covid-19 activity: A molecular dynamics based on DFT and molecular docking analysis, Chem. Phys. Lett., 792, 139390 (2022) https://www.sciencedirect.com/science/article/pii/S0009261422000574
8861 Wannian Zhang, Kai Wang, Caiping Wang, et al., Enhanced Oil Recovery: QM/MM Based Descriptors for Anionic Surfactant Salt-Resistance, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722001765
8862 Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti, Dry and hydrated defective molybdenum Disulfide/Graphene bilayer heterojunction under strain for hydrogen evolution from water Splitting: A First-principle study, Comput. Mater. Sci., 205, 111234 (2022) https://www.sciencedirect.com/science/article/abs/pii/S092702562200043X
8863 Yuanchun Han, Shuai Zhang, Zhipeng Wang, et al., Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n = 3–13) clusters, Eur. Phys. J. Plus, 137, 186 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02394-3
8864 Mingzhu Ren, Jing Wang, Zhengyang Wang, et al., Activated carbon adsorption coupled with ozonation regeneration for efficient removal of chlorobenzene, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722001920
8865 Jinyu Chang, Yuan Yao, Yangfeng Xia, et al., Preparation of 5-methyl-3,5-dipropyl-2-pyrazoline catalyzed by chloroaluminate ionic liquids, J. Mol. Struct., 1256, 132539 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002125#!
8866 Na Hou, Xiao-Hui Fang, Ran Feng, DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000421
8867 Mei-Zhen Ao, Xiao-Qin Lu, Yue-Wen Mu, et al., La@[La5&B30]0/−/2−: endohedral trihedral metallo-borospherenes with spherical aromaticity, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05644a/
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8869 Ting Zhang, Yichan Wen, Zhelun Pan, et al., Overcoming Acidic H2O2/Fe(II/III) Redox-Induced Low H2O2 Utilization Efficiency by Carbon Quantum Dots Fenton-like Catalysis, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c06276
8870 Yong-Mei Chai, Hong-Bin Zhang, Xiao-Yi Zhang, Lan-Qin Chai, et al., X-ray structures, spectroscopic, antimicrobial activity, ESP/HSA and TD/DFT calculations of Bi(III) complex containing imidazole ring, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001909 (Multiwfn was not properly cited!)
8871 Aysha Fatima, Ghazala Khanum, Indresh Verma, et al., Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2032769
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8874 Steve Scheiner, Sarah Hunter, Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200011
8875 Fubin Pei, Yi Wu, Shasha Feng, et al., Palladium Nanoparticle-Modified Carbon Spheres @ Molybdenum Disulfide Core-Shell Composite for Electrochemically Detecting Quercetin, Chemosensors, 10, 56 (2022) https://www.mdpi.com/2227-9040/10/2/56
8876 J. D. Deephlin Tarika, X. D. Divya Dexlin, A. Rathika, et al., Computational Insights on Charge Transfer and Non-Covalent Interactions of Antibacterial Compound 4-Dimethylaminopyridinium Pyridine-2-Carboxylate Pentahydrate, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001983
8877 Zouhair Lakbaibi, Adil Jaafar, Abdelmalik EL Aatiaoui, Mohamed Tabyaoui, Effect of the explicit solvation of 2-propanol on the Darzens reaction mechanism: A computational study, Comput. Theor. Chem., 1209, 113628 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2200041X
8878 Ling Zhang, Mohan Chen, Zheng Li, et al., Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4324
8879 Zhen Yu, Hari Krishna Bisoyi, Xu-Man Chen, et al., An Artificial Light-Harvesting System with Controllable Efficiency Enabled by an Annulene-Based Anisotropic Fluid, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202200466
8880 Yan-rong Zhao, Guo-an Zou, Haji Akber Aisa, Guaianolides and unusual 3-oxa-guaianolides from Artemisia macrocephala, Phytochem., 197, 113108 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0031942222000243
8881 Km. Pooja, Aysha Fatima, Arun Sharma, et al., Experimental, Theoretical, Hirschfeld surface, Electronic excitation and Molecular docking studies on fomepizole(4-Methyl-1H-Pyrazole), J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002228
8882 Neha Singh, Aysha Fatima, Meenakshi Singh, et al., Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione:A potent anti-cancer agent, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002070
8883 Yueyue Shao, Tian Lu, Minjie Li, Wencong Lu, Theoretical exploration of diverse electron-deficient core and terminal groups in A–DA′D–A type non-fullerene acceptors for organic solar cells, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj04571g/
8884 Numan Yuksel, Ahmet Kose, M. Ferdi Fellah, A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure, Coll. Surf. A, 641, 128510 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722002643
8885 Cheng-Gang Li, Ying-Qi Cui, Hao Tian, et al., Study on structures, electronic, spectral and thermodynamic properties of Lanthanide-doped boron-based MBn− (M=La, Ce, Pr; n=8, 9) clusters, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002393
8886 Tongyun Zhang, Chengping Zhang, Xiaoxun Ma, Hengdao Quan, Synthesis of 3,3,3-trifluoropropyne from chlorotrifluoropropene isomers in liquid phase, J. Fluorine Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022113922000045
8887 T. Pooventhiran, Bhavya S. Gangadharappa, Ola A. Abu Ali, et al., Study of the structural features and solvent effects using ab initio molecular dynamics and energy decomposition analysis of Atogepant in water and ammonia, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002094
8888 Nana Ma, Wenyue Guo, Zhu Zhu, Guisheng Zhang, Third-Order Nonlinear Optical Property Contrast as Self-Assembly Recognition for Nanorings⊃C60, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d1nj06079a
8889 Halit Muğlu, Belma Zengin Kurt, Fatih Sönmez, et al., Preparation, antioxidant activity, and theoretical studies on the relationship between antioxidant and electronic properties of bis(thio/carbohydrazone) derivatives, J. Phys. Chem. Solids (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022369722000464
8890 Debayan Mitra, Zack D. Lasner, Guo-Zhu Zhu, et al., Pathway Towards Optical Cycling and Laser Cooling of Functionalized Arenes, Arxiv (2022) https://arxiv.org/pdf/2202.01685.pdf
8891 Xunfan Liao, Hongqiao Pei, Heng Zhao, et al., The synergistic effects of central core size and end group engineering on performance of narrow bandgap nonfullerene acceptors, Chem. Eng. J., 435, 135020 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722005265
8892 Na Liu, Qingzhong Li, Steve Scheiner, et al., Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay, Chem. Phys., 556, 111470 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422000258
8893 Felipe E. Gallegos, Lorena M. Meneses, Sebastián A. Cuesta, et al., Computational Modeling of the Interaction of Silver Clusters with Carbohydrates, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04149
8894 Progress Towards a One-Electron Model for the Non-valence Correlation-bound Anions of Polycyclic Aromatic Hydrocarbons
8895 Devin Mark Mulvey, Kenneth D. Jordan, Progress Towards a One-Electron Model for the Non-valence Correlation-bound Anions of Polycyclic Aromatic Hydrocarbons, Elect. Struct. (2022) https://iopscience.iop.org/article/10.1088/2516-1075/ac522a/meta
8896 Jia Deng, Zheng Fang, Yitao Dai, Lizhi Huang, Electrochemical Dechlorination of Trichloroethylene by Manganese Phthalocyanine: Performance and Mechanisms, Strategic Planning for Energy and the Environment, 40, 437 (2021) https://www.journal.riverpublishers.com/index.php/SPEE/article/view/3288
8897 Michael A. K. Weinhart, Synthesis and Reactivity of Donor Stabilized Monomeric Pnictogenylalanes and –Gallanes, PhD dissertation of UNIVERSITY OF REGENSBURG (2022) https://epub.uni-regensburg.de/44879/1/THESIS.pdf
8898 Deepali Ahluwalia, Anil Kumar, Sudhir G. Warkar, et al., Uncovering the geometrical aspects of intramolecular hydrogen bond in meta-benziporphodimethenes through molecular tailoring approach, Comput. Theor. Chem., 1209, 113631 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000445
8899 Yanke Jiang, Qianqian Cao, Yuanqiang Wang, et al., Influence of periodic heteroatom substitution in the aryl rings on optical properties and thermal stability of diarylethene derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002022
8900 Inna N. Kolesnikova, Nikolai A. Chegodaev, Pavel Yu. Sharanov, Igor F. Shishkov, Equilibrium molecular structure and intramolecular interactions of picolinic acid hydrazide, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001142 (Multiwfn was not properly cited!)
8901 Xinze Wu, Xiaoqian Wang, Yalan Hu, et al., Adsorption mechanism study of multinuclear metal coordination cluster Zn5 for anionic dyes congo red and methyl orange: experiment and molecular simulation, Appl. Surf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433222003269
8902 Faith S. Patrick-Inezi, Wilfred Emori, Hitler Louis, et al., Analeptic activity of 2-Hydroxyl-5-Nitrobenzaldehyde: Experimental, DFT studies, and in silico molecular docking approach, Healthcare Analytics (2022) https://www.sciencedirect.com/science/article/pii/S2772442522000089
8903 Aleksandar M. Oklješa, Vidak N. Raičević, Dimitar S. Jakimov, Olivera R.Klisurić, Synthesis, structural, computational, and antiproliferative activity studies of new steroidal tetrazole derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002502
8904 Mubashar Ilyas, Ali Raza Ayu, Rao Aqil Shehzad, et al., A DFT approach for finding therapeutic potential of two dimensional (2D) graphitic carbon nitride (GCN) as a drug delivery carrier for curcumin to treat cardiovascular diseases, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002204
8905 Naveen Masimukku, Dalius Gudeika, Dmytro Yu Volyniuk, et al., Bipolar 1,8-naphthalimides showing high electron mobility and red AIE-active TADF for OLED applications, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d1cp05942d
8906 X. D. Divya Dexlin, J. D. Deephlin Tarika, M. Sethuram, T. Joselin Beaula, Synthesis, Vibrational Depictions, IRI Interpretations and Docking Research on Coordination Metal Complex Diaqua Aspartato Zinc (II) Monohydrate using DFT Approach, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002240
8907 Mohsen Doust Mohammadi, Hewa Y Abdullah, Weak intermolecular interactions of cysteine on BNNT, BNAlNT and BC2NNT: a DFT investigation, Bull. Mater. Sci., 45, 33 (2022) https://link.springer.com/article/10.1007/s12034-021-02611-2
8908 Sihan Sun, Mingzhu Ren, Fusheng Pan, et al., Degradation of potassium alkyl xanthogenate in wet air oxidation: enhancement method, degradation mechanism and structure impact, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722002226
8909 Cong Huang, Zhuang Hao, Ziran Wang, et al., An Ultraflexible and Transparent Graphene-Based Wearable Sensor for Biofluid Biomarkers Detection, Adv. Mater. Technol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/admt.202101131
8910 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, S. Aayisha, DFT Conformational, Wavefunction Based Reactivity Analysis, Docking and MD Simulations of a Carboxamide Derivative with Potential Anticancer Activity, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2032765
8911 Chen Xing, Wen-Qiang Cui, Yue Zhang, et al., Ultrasound-assisted deep eutectic solvents extraction of glabridin and isoliquiritigenin from Glycyrrhiza glabra: Optimization, extraction mechanism and in vitro bioactivities, Ultrason. Sonochem., 83, 105946 (2022) https://www.sciencedirect.com/science/article/pii/S1350417722000396
8912 Yong Yang, Zhaohong Liu, Qingmin Song, et al., The merger of vinyl-N-triftosylhydrazones and silver catalysis to enable stereoselective vinylcyclopropanation of alkenes, Chem. Catal. (2022) https://www.sciencedirect.com/science/article/pii/S2667109322000379
8913 Xiulan Wu, Chengbin Gong, Xin Jiang, et al., Face-to-face order-packed mode promotes thermally activated delayed fluorescence to achieve stronger aggregation-induced emission, J. Sci.: Adv. Mater. Dev. (2022) https://www.sciencedirect.com/science/article/pii/S2468217922000168
8914 Yu-Qing Liu, Cheng-Gang Song, Gang Ding, et al., High-Performance Functional Fe-MOF for Removing Aflatoxin B1 and Other Organic Pollutants, Adv. Mater. Interf. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/admi.202102480
8915 Shaopu Li, Yong Kang, Polymerization mechanism of polyferric aluminum phosphatic sulfate (PFAPS) and its flocculation effect on simulated dye wastewater, Korean J. Chem. Eng. (2022) https://link.springer.com/article/10.1007/s11814-021-1034-7
8916 Zhaoyang Yin, Wei Huang, Zhiwei Zeng, et al., Reducing the Electron Delocalization of FOX-7 toward a Thermally Stable Explosive as a Hexanitrosilbene (HNS) Replacement, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01411
8917 Long-Jiang Gao, Jia-Wei Lai, Gang Yang, Hai-Yang Liu, Theoretical investigation of Ga-corrole based dyes with different spatial structure for dye-sensitized solar cells, Comput. Theor. Chem., 1209, 113633 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000469
8918 Baili Zhu, Yunpeng Jin, Jingying Chu, et al., Photochromic Characteristics, Photomodulated Luminescence and Ammonia Vapor Sensing Properties of Three D-A Supramolecular Assemblies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002824
8919 Yang Wu, Juan Chen, Huinan Che, et al., Boosting 2e− .. in garland carbon nitride with carbon defects for high-efficient photocatalysis-self-Fenton degradation of 2,4-dichlorophenol, Appl. Catal. B, 307, 121185 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322001254
8920 Iqra Zubair, Rasheed Ahmad Kher, Sahar Javaid Akram, et al., Tuning the optoelectronic properties of Indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT Approach, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001269 (Multiwfn was not properly cited!)
8921 Lingjie Zhang, Zhisheng Ke, Wenzhe Wang, et al., Enhanced removal of multiple metal ions on S-doped graphene-like carbon-supported layered double oxide: Mechanism and DFT study, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622001964 (Multiwfn was not properly cited!)
8922 Qizhou Chen, Wenxiu Liu, Zhicheng Ye, et al., Molecular Dynamics Simulations and Quantitative Calculations on Photo-responsive Behavior of Wormlike Micelles Constructed by Gemini Surfactant 12-3-12·2Br− and Cinnamates with Different Ortho-substituents, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722002308
8923 Anfel Benhassine, Mohamed Imed Chouiter, Mounira Kara Ali, et al., New Cd(II) complex derived from (1-methylimidazol-2-yl)methanol: synthesis, crystal structure, spectroscopic study, DFT and TD-DFT calculations, antimicrobial activity and free-radical scavenging capacity, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002563
8924 Mei Chi, Wu-Lin Xiong, Dong-Zhao Yang, et al., A peroxo-Mo(VI)/Mo(VI)-mediated redox synthesis of quinazolin-4(3H)-ones and their aggregation-induced emission property and mechanism, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4329
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8926 Wei Li, Hechen Wu, Xunlei Ding, Xiaonan Wu, The cycloaddition reaction of ethylene and methane mediated by Ir+ to generate a half-sandwich structure IrHCp+, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001841722001061
8927 Ziyi Wang , Ruimin Song, Weigen Chen, et al., Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl, Int. J. Mol. Sci., 23, 1958 (2022) https://www.mdpi.com/1422-0067/23/4/1958/htm
8928 Shirin Rahmani, Mengyang Li, Zahra Karimi, Xiang Zhao, Novel modified BODIPY−C60 as photosensitizer in photodynamic therapy, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000457
8929 Atazaz Ahsin, Tabish Jadoon, Khurshid Ayub, M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response, Phys. E (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386947722000340
8930 Chengmin Gui, Guoxuan Li, Ruisong Zhu, et al., Capturing VOCs in the pharmaceutical industry with ionic liquids, Chem. Eng. Sci. (2022) https://www.sciencedirect.com/science/article/pii/S0009250922000884
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8934 Modhusudan Mondal, Shatarupa Basak, Biplab Rajbanshi, et al., Subsistence of Diverse Interactions of Some Biologically Important Molecules in Aqueous Ionic Liquid Solutions at Various Temperatures by Experimental and Theoretical Investigation, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002447 (Multiwfn was not properly cited!)
8935 Po Hu, Yuxin Chen, Jinhong Li, et al., Impact of fullerene on the holographic properties of PQ/PMMA photopolymer, Compos. Sci. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S026635382200077X
8936 Jose R. Montero Bastidas, Arzoo Chhabra, Yilong Feng, et al., Steric Shielding Effects Induced by Intramolecular C–H···O Hydrogen Bonding: Remote Borylation Directed by Bpin Groups, ACS Catal. (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c05701
8937 Elham S.Aazam, Renjith Thomas, Solvation dynamics of tetracyclic irbesartan in water and dichloromethane: Insights from local energy decomposition and ab initio molecular dynamics simulations library of the heterocyclic rings, J. Mol. Struct., 352, 118709 (2022) https://www.sciencedirect.com/science/article/abs/pii/S016773222200246X
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8941 S. Sundaram, V. N. Vijayakumar, V. Balasubramanian, S. Balamuralikrishnan, Experimental and computational (DFT) methods: exploration of thermochromisim in homophthalic acid and 4-N-alkyloxybenzoic acid comprised hydrogen bond liquid crystals, Mol. Cryst. Liq. Cryst. (2022) https://www.tandfonline.com/doi/abs/10.1080/15421406.2022.2037305
8942 Arianna C. Ragusa, Andrew J. Peloquin, Colin D. McMillen, William T. Pennington, 2,5-Diiodothiophene: A Versatile Halogen Bonding Synthon for Crystal Engineering, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01466
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8944 Ya-Nan Yang, Lei Qiao, Zhong-Ming Sun, [Cd(Sn9)2]6− and [Cd(Ni@Sn9)2]6−: Reactivity and coordination chemistry of empty and Ni-centered [Sn9]4− Zintl ions, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001841722001267
8945 Steve Scheiner, Principles Guiding the Square Bonding Motif Containing a Pair of Chalcogen Bonds between Chalcogenadiazoles, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10818
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8947 Xianglong He, Wei Jia, Yanjing Gao, et al., Water-soluble benzoylformic acid photoinitiators for water-based LED-triggered deep-layer photopolymerization, Eur. Polym. J., 167, 111066 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0014305722000702 (Multiwfn was not properly cited!)
8948 Fangwei Li, Jiarui Cao, Zhenhao Wang, et al., Dual aggregation in ground state and ground-excited state induced by high concentrations contributes to chlorophyll stability, Food Chem., 383, 132447 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814622004095
8949 Mengdi Guo, Qiuhao Yi, Chaonan Cui, et al., Gas-Phase Synthesis of Metal Olefins: Plasma-Assisted Methane Dehydrogenation and C═C Bond Formation, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10012
8950 Kun Liu, Han Qin, Ming Tian, et al., Towards a comprehensive optimization of dielectric and viscoelastic performance of poly(ethylene-co-methyl acrylate) through chain sequence regulation, Polymer, 243, 124657 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122001446
8951 Rou Wang, Yaqian Wu, Jinglan Wang, et al., Synthesis, structures, and photophysical properties of three-coordinate copper(I) complexes bearing bidentate bis[(2-diphenylphosphino)phenyl]ether (POP) ligand and monodentate substituted-quinoline ligand, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022003155
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8958 Junaid Yaqoob, Tariq Mahmood, Khurshid Ayub, et al., Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight, Eur. Phys. J. Plus, 137, 233 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02418-y
8959 Jinmei Lei, Yaqi Hou, Huimeng Wang, et al., Carbon Dioxide Chemically Responsive Switchable Gas Valves with Protonation-Induced Liquid Gating Self-Adaptive Systems, Angew. Chem. Int. Ed. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202201109
8960 Mohammad Ramezanitaghartapeh, Andreas J.Achazi, Alireza Soltani, et al., Sustainable cyanide-C60 fullerene cathode to suppress the lithium polysulfides in a lithium-sulfur battery, Sust. Mater. Technol., 32, e00403 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2214993722000173
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8962 Bin Yang, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu, Structural Evolution and Bonding Properties of Cr2Sin– (n = 1–12) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10810
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8965 Yufei Ma, Yulian Tao, Hanyang Qu, et al., Exploration of plant-derived natural polyphenols toward COVID-19 main protease inhibitors: DFT, molecular docking approach, and molecular dynamics simulations, RSC Adv., 12, 5357 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra07364h
8966 Maximilian Roca Jungfer, Ernesto Schulz Lang, Ulrich Abram, Solvents and Ligands Matter: Structurally Variable Palladium and Nickel Clusters Assembled by Tridentate Selenium- and Tellurium-Containing Schiff Bases, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00076
8967 Saiqin Meng, Xiaolong Fu, Liping Jiang, et al., Theoretical Calculations and Experiments on the Thermal Properties of Fluorinated Graphene and Its Effects on the Thermal Decomposition of Nitrate Esters, Nanomaterials, 12, 621 (2022) https://www.mdpi.com/2079-4991/12/4/621
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8969 Haijie Zhang, Wei Wang, Hong Li, et al., A theoretical study on the formation mechanism of carboxylic sulfuric anhydride and its potential role in new particle formation, RSC Adv., 12, 5501 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra00226d
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8971 Zhongxun Tian, Bin Chen, Xihe Qiu, et al., Study of quantum chemistry calculation simulation for the effect of electric field on the kerogen molecular decomposition, Fuel, 318, 123584 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122004495
8972 B. Arjun Kumar, V. Vetrivelan, G. Ramalingam, et al., Computational studies and experimental fabrication of DSSC device assembly on 2D-layered TiO2 and MoS2@TiO2 nanomaterials, Phys. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921452622001090
8973 Swapan Sinha, Subhra Das, Gourisankar Roymahapatra, Santanab Giri, Imidazolium based superalkalis as building block for Lewis base, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000524
8974 Wei-Jie Liu, Eilhann Kwon, Nguyen Nhat Huy, et al., Facilely-prepared sulfide-doped Co3O4 nanocomposite as a boosted catalyst for activating Oxone to degrade a sunscreen agent, J. Taiwan Inst. Chem. Eng., 133, 104253 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1876107022000529
8975 Hang Xu, Jun Ma, Mingmei Dinga, Zongli Xie, Mechanistic insights into the removal of PFOA by 2D MXene/CNT membrane with the influence of Ca2+ and humic acid, Desalination, 529, 115643 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0011916422000984
8976 Ahmet Kose, Numan Yuksel, M. Ferdi Fellah, Hydrogen adsorption on Ni doped carbon nanocone, Diam. Relat. Mater., 124, 108921 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925963522001030
8977 Yanshu Shi, Jiachen Liang, Binod Babu Shrestha, et al., Enhancing the CO2 Plasticization Resistance of Thin Polymeric Membranes by Designing Metal-polymer Complexes, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622002593
8978 Meysam Madahi, Dadkhoda Ghazanfari, Sayed Ali Ahmadi, Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes, J. Chem., 2022, 4842630 (2022) https://www.hindawi.com/journals/jchem/2022/4842630/
8979 Renato Veríssimo de Oliveira, Lucas Lima Bezerra, Natália Gomes Sousa, et al., Analysis of the behavior of Sn2+ and In3+ ions in DES and in water: a theoretical approach, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003117
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8981 Wenchao Ji, Xiuhua Xiao, Feiyue Li, et al., Theoretical insight into mercury species adsorption on graphene-based Pt single-atom catalysts, RSC Adv., 12, 5797 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra08891b
8982 Sahar Salmanzadeh Otaghsaraei, Mohammad Kazemeini, Saeed Hasannia, Ali Ekramipooya, Deep oxidative desulfurization via rGO-immobilized tin oxide nanocatalyst: Experimental and theoretical perspectives, Adv. Powder Technol., 33, 103499 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921883122000772
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8986 Theanchai Wiwasuku, Adulvit Chuaephon, Upeksha Habarakada, et al., A Water-Stable Lanthanide-Based MOF as a Highly Sensitive Sensor for the Selective Detection of Paraquat in Agricultural Products, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c07966
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9051 M. V. Bykov, Z. D. Abramov, M. V. Pakhomova, et al., STRUCTURE AND CATALYTIC PROPERTIES OF PALLADIUM(II) (ACETYLACETONATO- κ2O,O′)BIS(TRIS(DIETHYLAMINO)PHOSPHINE) TETRAFLUOROBORATE, J. Struct. Chem., 63, 125 (2022) https://link.springer.com/article/10.1134/S0022476622010139
9052 Runlong Hao, Zhao Ma, Zefeng Zeng, et al., Removal and Recovery of Gaseous Elemental Mercury Using a Cl-Doped Protonated Polypyrrole@MWCNTs Composite Membrane, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c07594
9053 Tingting Zhang, Shiying Yang, Baoxi Zhang, et al., Insights Into the Properties of Amygdalin Solvatomorphs: X-ray Structures, Intermolecular Interactions, and Transformations, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c07314
9054 Hao Liu, Yan Fu, Ben Zhong Tang, Zujin Zhao, All-fluorescence white organic light-emitting diodes with record-beating power efficiencies over 130 lm W‒1 and small roll-offs, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/6219cfac011b584e97b5498d (Multiwfn was not properly cited!)
9055 Ankur Kumar Gupta, Krishnan Raghavachari, Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions, J. Chem. Theory Comput. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00504
9056 Victor I. Krinichnyi, Evgeniya I. Yudanova, Nikolay N. Denisov, Light-Induced EPR Study of Polymorphic Acene-Stipulated Transition in P3DDT:PC61BM Composite, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c10407
9057 Luis Leyva-Parra, Diego Inostroza, Osvaldo Yañez, et al., Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters, Atoms, 10, 27 (2022) https://www.mdpi.com/2218-2004/10/1/27/htm
9058 Haifei Tang, Meiqing Wu, Dan Chen, Si Chen, Prediction of Active Reaction Sites of Arbidol Molecule Based on Density Functional Theory, Strait Pharmaceutical J., 33, 102 (2021) https://www.cnki.com.cn/Article/CJFDTotal-HAIX202112031.htm
9059 Liangliang Wang, Toxicity Prediction of Organophosphates and Molecular Simulation of Their Interaction Mechanisms with AChE, Dissertation of Academy of Military Sciences (2021) https://cdmd.cnki.com.cn/Article/CDMD-90101-1021888454.htm
9060 Huiting He, Min Zheng, Qiang Liu, et al., Hydroxyl-assisted selective epoxidation of perillyl alcohol with hydrogen peroxide by vanadium-substituted phosphotungstic acid hinged on imidazolyl activated carbon, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00040g/
9061 Muhammad Imran Khan, Javed Iqbal, Sahar Javaid Akram, et al., End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322000419
9062 Debashis Bandyopadhyay, Soham Chatterjee, Ravi Trivedi, Kapil Dhaka, Insights into catalytic behavior of TiMgn (n=1–12) nanoclusters in hydrogen storage and dissociation process: A DFT investigation, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922007030
9063 Shuang Liu, Jiayuan Zhang, Chunmei Liu, et al., Three-coordinated mononuclear Cu(I) complexes with crystallization-enhanced thermally activated delayed fluorescence characteristics, Polyhedron, 218, 115761 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722001139
9064 Steve Scheiner, Search for an exothermic halogen bond between anions, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05628j
9065 T. Pooventhiran, Renjith Thomas, Hydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis, J. Mol. Liq., 354, 118856 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003944
9066 Peng-Bo Jin, Ke-Xin Yu, Qian-Cheng Luo, Tetraanionic arachno-Carboranyl Ligand Imparts Strong Axiality to Terbium(III) Single-Molecule Magnets, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/621d00ecdaa4fb36e37aae84
9067 Zhengqing Zhang, Xiaohao Cao, Chenxu Geng, et al., Machine learning aided high-throughput prediction of ionic liquid@MOF composites for membrane-based CO2 capture, J. Membrane Sci., 650, 120399 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822001454
9068 Elias M. Neeman, Noureddin Osseiran, Thérèse R. Huet, The conformational landscape of myrtenol: the structure of the hydroxymethyl group and its robustness upon hydration, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0084562
9069 Km Akanksha Dubey, Marcelo F Ciappina, Resonance signatures in DCS and spin polarization for positron scattering with C60 and rare gas endohedrals, J. Phys. B (2022) https://iopscience.iop.org/article/10.1088/1361-6455/ac59c9/meta
9070 Brady S. Zanella, S. Bart Jones, Hee-Seung Lee, Robert D. Hancock, Evidence for Participation of 4f and 5d Orbitals in Lanthanide Metal–Ligand Bonding and That Y(III) Has Less of This Complex-Stabilizing Ability. A Thermodynamic, Spectroscopic, and DFT Study of Their Complexation by the Nitrogen Donor Ligand TPEN, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03443
9071 Sichen Liu, Yi Huang, Chuanlu Deng, Temperature Characteristics of Er-Doped Fiber Magnetic Field Sensor Based on Magneto-Refractive Effect, Chinese Journal of Lasers, 49, 0910002-1 (2021) http://www.opticsjournal.net/M/Articles/OJ3f5e21afcf98eebf/FullText (Multiwfn was not properly cited!)
9072 Shuning Qin, Haodong Fan, Li Jia, et al., Molecular Structure Analysis and Mercury Adsorption Mechanism of Iron-Based Modified Biochar, Energy Fuels (2022) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c03832
9073 Ran Hong, Hui Xu, Qingyun Zhang, Applying Electron Spin Density Visualization to Teaching Free Radical Related Reaction in Environmental Chemistry Course, Univ. Chem. (2022) http://www.dxhx.pku.edu.cn/EN/abstract/abstract36805.shtml
9074 Xi-Ming Luo, Chun-Hua Gong, Fangfang Pan, et al., Small symmetry-breaking triggering large chiroptical responses of Ag70 nanoclusters, Nat. Commun., 13, 1177 (2022) https://www.nature.com/articles/s41467-022-28893-6
9075 P. Akhileshwari, K. Sharanya, M. A. Sridhar, Crystal Structure Characterization, Hirshfeld Surface Analysis, and Non-covalent Interactions of 2,5-Bis(4-chlorophenyl)-1,3,4-Oxadiazole, J. Chem. Crystallogr. (2022) https://link.springer.com/article/10.1007/s10870-022-00930-8
9076 Victoria M. Bassey, Chioma G. Apebende, Precious S. Idante, et al., Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV–VIS, NMR, and DFT Methods, J. Fluoresc. (2022) https://link.springer.com/article/10.1007/s10895-022-02903-8
9077 Junyuan Liu, Yunhui Zhu, Taiju Tsuboi, et al., Toward a BT.2020 green emitter through a combined multiple resonance effect and multi-lock strategy, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1357408/v1
9078 Lina Hao, Xuqin Liu, Diandian Zhai, et al., Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine, J. Mol. Model., 28, 79 (2022) https://link.springer.com/article/10.1007/s00894-022-05066-2
9079 Xiaoshuo Liu, Yang Bai, Shengyi Chen, et al., A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure, J. Mol. Model., 28, 80 (2022) https://link.springer.com/article/10.1007/s00894-022-05046-6
9080 Xupu Wu, Dasen Ren, Model of B9N9 Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity, Molecules, 27, 1714 (2022) https://www.mdpi.com/1420-3049/27/5/1714/htm
9081 Junlin Zhang, Research on extraction method of terahertz spectral information based on quantum chemistry, Msc dissertation of Inner Mongolia University of Science & Technology (2022) https://cdmd.cnki.com.cn/Article/CDMD-11973-1021714531.htm
9082 J. Geethapriya, A. Shanthidevi, M. Arivazhagan, et al., Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide, J. Indian Chem. Soc., 99, 100418 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222000802
9083 Qingzhu Zeng, Xunyu Chen, Abdul Rahman, et al., Modifiable Double donor based on Bis(N-Ethyl-N-hydroxyethyl)aniline for Organic optical nonlinear Chromophores, Mater. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qm/d1qm01577j/ (Multiwfn was not properly cited!)
9084 Ayesha Tajammal, Muhammad Ans, Rana Farhat Mehmood, et al., Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells, Comput. Theor. Chem., 1211, 113666 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000792
9085 Tianpeng You, Xuzhu Dong, Wenjun Zhou, et al., Research and Analysis of Insulating Gas in Unified Test Conditions, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05760 (Multiwfn was not properly cited!)
9086 Lian-Qing Zhao, Jin-Chang Guo, Hua-Jin Zhai, Ternary 14-electron XB2Be2 (X = Si, Ge, Sn, Pb) clusters: a planar tetracoordinate silicon (ptSi) system and its ptGe/Sn/Pb congeners, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05226h/
9087 Kun Wei, Hitler Louis, Wilfred Emori, et al., Antispasmodic activity of carnosic acid extracted from Rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022004689
9088 VS Anithaa, Rahul Suresh, Artem V.Kuklin, S Vijayakumar, Adsorption of Volatile Organic Compounds on Pristine and Defected Nanographene, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000779
9089 Lusheng Liang, Qiu Xiong, Zilong Zhang, et al., Passivating Defects via 4-Cyanobenzenaminium Iodide Enables 22.44% Efficiency Perovskite Solar Cells, Electrochim. Acta (2022) https://www.sciencedirect.com/science/article/abs/pii/S0013468622003449
9090 Jalaja B. Pandya, Satyam M. Shinde, Prafulla K. Jha, Theoretical study on the interaction of flutamide anticancer drug with cucurbit[n]uril (n = 5–8) as a drug delivery system, Int. J. Quantum Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26899
9091 Reza Ghiasi, Zohreh Khanjari, Bita Mohtat, Computational Investigation of Chemisorption of Thiophosgene on Co@B8−, Russ. J. Phys. Chem. A, 96, 267 (2022) https://link.springer.com/article/10.1134/S0036024422020224
9092 Wen-Zhen Li, Hao Chen, Meng-Na Shen, et al., Chaotropic Effect Stabilized Radical-Containing Supramolecular Organic Frameworks for Photothermal Therapy, Small (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202108055
9093 A. J. Barclay, A. R. W. McKellar, A. Pietropolli Charmet, N. Moazzen-Ahmadi, Weakly-bound clusters of atmospheric molecules: infrared spectra and structural calculations of (CO2)n–(CO)m–(N2)p, (n,m,p) = (2,1,0), (2,0,1), (1,2,0), (1,0,2), (1,1,1), (1,3,0), (1,0,3), (1,2,1), (1,1,2), Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00263a/
9094 Ibon Alkorta, Anthony Legon, A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00779g/
9095 Shanawer Niaz, Oǧuz Gülseren, Safdar Hussain, et al., Theoretical study of germanium nanoclusters: significance of surface passivation, Eur. Phys. J. Plus, 137, 316 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02502-3
9096 Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, et al., Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D? ChemRxiv (2022)
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9098 Amit Beer, Ran Damari, Yun Chen, Sharly Fleischer, Molecular Orientation-Induced Second Harmonic Generation: deciphering different contributions apart, Arxiv (2022) https://arxiv.org/ftp/arxiv/papers/2203/2203.03467.pdf
9099 Cuimin Huang, Zhen Liu, Boping Liu, et al., Computational Insights into the Multisite Nature of the Phillips CrOx/SiO2 Catalyst for Ethylene Polymerization: The Perspective of Chromasiloxane Ring Size and F Modification, ACS Catal. 12, 3589 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04998
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9102 Luís Pinto da Silva, Joaquim C. G. Esteves da Silva, Rationalizing the Role of Electron/Charge Transfer in the Intramolecular Chemiexcitation of Dioxetanone-Based Chemi-/Bioluminescent Systems, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022001332
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9105 Feiyang Yin, Hua Fang, Unveiling the Effects of Atomic Electronegativity on the ESIPT Mechanism and Luminescence property of New Coumarin Benzothiazole Fluorophore: A TD-DFT Exploration, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522002670
9106 Mengqi Wang, Zibo Wu, Feixiang Ji, et al., Ultrafast nonadiabatic mechanism of plant sunscreens biflavonoids with two excited-state intramolecular proton transfer structures, J. Lumin., 246, 118816 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322000916
9107 Fang Yan, Tonghua Liu, Junlin Zhang, Formation Mechanism of Terahertz Absorption Peaks of Carbohydrate Isomers, Acta Optica Sinica, 42, 0530001 (2022) https://www.opticsjournal.net/Articles/OJ13d6bd5d1328c117/FullText
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9114 Matheus Luiz Moreira do Amaral, Rebecca D.Nascimento, Larissa Franco Silva, et al., New trans-[Ru(NO)(NO2)(dppb)(o-bdqi)]+ complex as NO donor encapsulated Pluronic F-127 micelles, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S027753872200122X
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9120 Hengwei Zhang, Ke Zhang, Jiarui Liu, et al., The sensing mechanism of fluorescent probe for PhSH and the process of ESIPT, Photochem. Photobiol. Sci. (2022) https://link.springer.com/article/10.1007/s43630-022-00193-4
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9314 Gülbin Kurtay, Nilgün Şen, Improved Stability of Picric Acid:1-Aminopyrene’ Charge-Transfer Complex: Synthesis, Characterization, Energetic Performance and Molecular Docking Study with B-DNA, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022007189
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9320 Binod Kumar Oram, Monu, Biman Bandyopadhyay, Impact of donor acidity on νC≡N and νO–H spectral shifts in O-H···N≡C H-bonded complexes between nitriles and alcohols: a combined IR spectroscopic and quantum chemical investigation, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2061387
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9322 Deping Kong, Hongli Wu, Jiaao Ge, et al., Mechanism and Origins of Enantioselectivity of Cobalt-Catalyzed Intermolecular Hydroarylation/Cyclization of 1,6-Enynes with N-Pyridylindoles, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c00305
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9334 Yiqun Chen, Jiandeng Ruan, Baitian Zeng, et al., Insights into the sulfite activation by cobalt(II) sulfide for acetaminophen removal: A synergistic catalysis and DFT calculations, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722005826
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9336 Gurumallappa, J. Jayashankar, M.K. Hema, et al., Enchant O-H⋅⋅⋅O interactions in hydrated 6-amino-2-methoxypyrimidin-4(3H) resembles as water flow in the channel: Crystallographic and theoretical investigations, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S002228602200758X
9337 Tomsmith O. Unimuke, Hitler Louis, Ededet A. Eno, et al., Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c07361
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9339 Zi-Rong Ye, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Selective Separation of Am(III)/Eu(III) Using Hydrophilic Triazolyl-Based Ligands, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00232
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9345 Min Wang, Cidan Lv, Changwei Hu, Zhishan Su, Origin of enantioselectivity and product-distribution control in isocyanide-based multicomponent reaction catalysed by chiral N, N'-dioxide-Mg(II) complex, Mol. Catal., 524, 112277 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122001651
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9347 Haijun Long, De Guo, Liyuan Wang, et al., Aggregation induced emission enhancement and chromism properties of a vinyl bridged naphthalene diimide dimer, Dyes Pigments, 203, 110330 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822002522
9348 Attila Kovács, Theoretical Study of Heptadentate Bispidine Ligands for Radiopharmaceutic Applications, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/pii/S2210271X22001293
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9350 Chunmei Ren, Hongkun Zhao, Ali Farajtabar, Peizhi Zhu, Quantitative molecular surface analysis of doxofylline and its thermodynamic solubility behavior in aqueous solutions, J. Chem. Thermodyn., 171, 106792 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021961422000714
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9601 Swaroop Chandra, Nandalal Mahapatra, Nagarajan Ramanathan, Kalyanasundaram Sundararajan, Unique O═N...O Pnicogen Interactions in Nitromethane Dimers: Evidence Using Matrix Isolation Infrared Spectroscopy and Computational Methodology, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c02248
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9603 Yan Ding, Kangping Cui, Xueyan Liu, et al., Axial g-C3N4 coordinated iron(III) phthalocyanine mediated ultra-efficient peroxymonosulfate activation for high-valent iron species generation, Appl. Catal. A, 641, 118679 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926860X22002022
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9750 Ya Gao, Meng Xu, Changjian Lv, et al., A TD-DFT Study on Photoswitchable Chloride Salts Receptor Based on Acylhydrazone and Crown Ether Embedded Macrocyclic Molecule, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001980
9751 Hossein Sabet-Sarvestani, Shadi Bolourian, Hossein Eshghi, et al., Nitronium salts as mild and inexpensive oxidizing reagents toward designing efficient strategies in organic syntheses; A mechanistic investigation based on the DFT insights, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001322
9752 Guangzhi Guo, Juning Zhang, Xi Chen, et al., Molecular-dynamics study on the thermodynamic properties of nano-SiO2 particle-doped silicone rubber composites, Comput. Mater. Sci., 212, 111571 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927025622003184
9753 K.V.S. Mani, Chandrika V. Prathyusha, d-glucose and its analogue, d-glucosamine, as potential hydrogen storage materials: A quantum mechanical study, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922023217
9754 Gabriela Molina-Aguirre, Keith H Pannell, Balazs Pinter, Resonance and Electrostatics Making the Difference in Boron- and Aluminum-Halide Structures and Exchange Reactivity, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0094286
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9758 Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M. Oliva-Enrich, The use of 5,10-disubstituted dibenzoazaborines and dibenzophosphaborines as cyclic supports of Frustrated Lewis Pairs for the capture of CO2., ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200204 (Multiwfn was not properly cited!)
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9762 Parimala devi Duraisamy, Praveena Gopalan, Abiram Angamuthu Investigation of N–H⋅⋅⋅H–M Dihydrogen Bonded Interactions in Adenine, Cytosine, Guanine, and Thymine with H–M (M = Li and Na) Complexes: A DFT Study, Russ. J. Phys. Chem. A, 96, 1258 (2022) https://link.springer.com/article/10.1134/S0036024422060176
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9766 Xianwei Zhang, Tianzhao Wang, Shisheng Cui, et al., Design of Photosensitive Cobalt Complex Intermediates and Their Application in the Green Syntheses of Molecules Containing the Quinazolin-4(3H)-imine Scaffold, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02987
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9768 J. Asghar, S. Sakki, L. Arul, NON-COVALENT INTERACTION STUDIES OF2-CHLOROPHENOL WITH MMA IN BENZENE AT303K USING ULTRASONIC DATA, DFT METHOD, Int. J. Sci. Human. (2022) http://islamiahcollege.edu.in/download/downloads/1606221019537976.pdf#page=123
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9775 Xi-Ya Zhang, Xiang-Yang Lin, Ben-Yue Guo, et al., Efficient synthesis of the promising energetic material precursor 4-azido-3,5-dinitro-1H-pyrazole with high detonation performance, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011826
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9782 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, M. Thirunavukkarasu, Investigations into the electronic properties of lorlatinib, an anti-cancerous drug using DFT, wavefunction analysis and MD simulations, Vietnam J. Chem. (2022) https://onlinelibrary.wiley.com/doi/full/10.1002/vjch.202100116 (Multiwfn was not properly cited!)
9783 Mridula Guin, Jyoti Bala Singh, Anjali Sharma, S.Begam Elavarasi, Density functional theory investigation of triazole substituted nitro borazine derivatives as high energy density material, Mater. Today Proceed. (2022) https://www.sciencedirect.com/science/article/pii/S2214785322041992
9784 Fariba Ghaffari, Mohammad Khorsandi, Hemayat Shekaari, Mohammed Taghi Zafarani-Moattar, Experimental and computational study of salt-containing aqueous two-phase system for extraction of analgesic drugs, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1704128/v1
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