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4601 Pulin Hao, Mingzhu Hu, Rong Xing, Wenjun Zhou, Synergistic degradation of methylparaben on CuFe2O4-rGO composite by persulfate activation, J. Alloy. Compd. (2020) https://www.sciencedirect.com/science/article/pii/S0925838820301201

4602 Hankun Yang, Xue Wu, Lei Su, et al., The Fe–N–C oxidase-like nanozyme used for catalytic oxidation of NOM in surface water, Water Res., 171, 115491 (2020) https://www.sciencedirect.com/science/article/pii/S0043135420300270

4603 Xiuxia Zhang, Miao Xie, Huixi Wu, et al., DFT study of the effect of Ca on NO heterogeneous reduction by char, Fuel, 265, 116995 (2020) https://www.sciencedirect.com/science/article/pii/S0016236119323889

4604 Sudheer S. Kurup, Richard J. Staples, Richard L. Lord, Stanislav Groysman, Synthesis of Chromium(II) Complexes with Chelating Bis(alkoxide) Ligand and Their Reactions with Organoazides and Diazoalkanes, Molecules, 25, 273 (2020) https://www.mdpi.com/1420-3049/25/2/273/htm

4605 N. Suma, D. Aruldhas, I. Hubert Joe, et al., Spectroscopic, quantum chemical, QTAIM analysis, molecular dynamics simulation, docking studies and solvent effect of pyridin-2-yl oxyacetic acid herbicide and its derivatives, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286019317867

4606 Juan Vicente Alegre Requena, Synthesis of squaramides and their application in organocatalysis: computational and experimental studies, PhD thesis of UNIVERSIDAD DE ZARAGOZA (2017) https://zaguan.unizar.es/record/86981/files/TESIS-2020-003.pdf

4607 Heechai Lee, Saibal Jana, Juhee Kim, et al., Donor–Acceptor-Appended Triarylboron Lewis Acids: Ratiometric or Time-Resolved Turn-On Fluorescence Response toward Fluoride Binding, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03159

4608 Youdong Xu, Xianli Meng, Molecular Simulation Elaborating the Mechanism of 1β-Hydroxy Alantolactone Inhibiting Ubiquitin-Conjugating Enzyme UbcH5s, Sci. Rep., 10, 141 (2020) https://www.nature.com/articles/s41598-019-57104-4

4609 Dayana Alonso, David Hernández-Castillo, Luis Enmanuel Almagro, et al., Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b03121

4610 Ruijuan Shi, Luojia Liu, Yong Lu, et al., Nitrogen-rich covalent organic frameworks with multiple carbonyls for high-performance sodium batteries, Nat. Commun., 11, 178 (2020) https://www.nature.com/articles/s41467-019-13739-5

4611 Beatrice Berti, Marco Bortoluzzi, Cristiana Cesari, et al., Reactions of [Pt6(CO)6(SnX2)2(SnX3)4]4– (X = Cl, Br) with Acids: Syntheses and Molecular Structures of [Pt12(CO)10(SnCl)2(SnCl2)4{Cl2Sn(μ-OH)SnCl2}2]2– and [Pt7(CO)6(SnBr2)4{Br2Sn(μ -OH)SnBr2}{Br2Sn(μ -Br)SnBr2}]2– Platinum Carbonyl Clusters Decorated by Sn(II)-Fragments, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0020169319317670

4612 Songsong Liu, Jiajun Lu, Qi Lu, et al., Theoretical Study on the Sensing Mechanism of Novel Hydrazine Sensor TAPHP and Its ESIPT and ICT Processes, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2019.00932/full

4613 Tian Lu, Qinxue Chen, A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure, Theor. Chem. Acc., 139, 25 (2020) https://link.springer.com/article/10.1007%2Fs00214-019-2541-z

4614 Ranran Hou, Zongqing Bai, Hongyan Zheng, et al., Behaviors of hydrogen bonds formed by lignite and aromatic solvents in direct coal liquefaction: Combination analysis of density functional theory and experimental methods, Fuel, 265, 117011 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120300065

4615 Xinyi LiLi, hua Dong, Yongjun Liu, Theoretical Study of Iron Porphyrin Nitrene: Formation Mechanism, Electronic Nature, and Intermolecular C–H Amination, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02216

4616 Yitong Zhang, Jiaxin Guo, Xinrui Li, et al., One- and two-photon absorption properties of quadrupolar A–π–D–π–A dyes with donors of varying strengths, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142519314143

4617 Limei Wen, Guoliang Li, Li-Ming Yang, et al., The Structures, Electronic Properties, and Chemical Bonding of Binary Alloy Boron–Aluminum Clusters Series B4Aln0/–/+ (n = 1–5), Mater. Today Commun. (2020) https://www.sciencedirect.com/science/article/pii/S2352492819314163

4618 Zhaoyang Ju, Weihua Xiao, Xiaoqian Yao, et al., Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP05339E

4619 Mojtaba Rezaeian, Mohammad Izadyar, Mohammad RezaHousaindokt, Thermal decomposition mechanisms of some amino acid ionic liquids: Molecular approach, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219351992

4620 Jun-Hong Zhou, Li Zhao, Liang-Wei Shi, et al., Analysis of the structures and interactions between CL-20 and its formers, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020300557

4621 Ekaterina V. Bartashevich, Yury V. Matveychuk, Svetlana E. Mukhitdinova, et al., The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties, Theor. Chem. Acc., 139, 26 (2020) https://link.springer.com/article/10.1007/s00214-019-2534-y

4622 Yun Wang, Lihua Kang, Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom: A DFT Study, Catalysts, 10, 115 (2020) https://www.mdpi.com/2073-4344/10/1/115/htm

4623 Yuchen Zhang, Yuying Ma, Kai Zhang, et al., Insights on aggregation induced room temperature phosphorescence properties: A QM/MM study, J. Lumin. (2020) https://www.sciencedirect.com/science/article/pii/S0022231319319003

4624 Zhigang Lei, Yu Kuang, Gangqiang Yu, et al., Thermodynamic behavior of [OMIM]-based ionic liquid and H2O systems: Experimental, model prediction and mechanism insights, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219352341

4625 Beatrix M. Bold, Monja Sokolov, Sayan Maity, et al., Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP05753F

4626 Steffen Wolf, Benjamin Lickert, Simon Bray, Gerhard Stock, Multisecond ligand dissociation dynamics from atomistic simulation, Arxiv (2020) https://arxiv.org/pdf/2001.04212.pdf

4627 Rini Prakash, Alaka Nanda Pradhan, Madhuri Jash, et al., Diborane(6) and Its Analogues Stabilized by Mono-, Bi-, and Trinuclear Group 7 Templates: Combined Experimental and Theoretical Studies, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03217

4628 Mathias Poline, Oleksii Rebrov, Mats Larsson, Vitali Zhaunerchyk, Theoretical studies of infrared signatures of proton‐bound amino acid dimers with homochiral and heterochiral moieties, Chirality (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/chir.23165

4629 Zhuohan Zhang, Hongtao Wang, Jiangsheng Yu, et al., Modification on Indacenodithieno[3,2-b]thiophene Core to Achieve Higher Current and Reduced Energy Loss for Nonfullerene Solar Cells, Chem. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b04911

4630 Xin Li, Qing-Xia Zhang, Yao Li, et al., B(C6F5)3/Chiral Phosphoric Acid Catalyzed Ketimine‐ene Reaction of 2‐Aryl‐3H‐indol‐3‐ones and α‐Methylstyrenes, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201915226