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Anticooperativity of FH···Cl− hydrogen bonds in [FH)nCl]− clusters (n = 1…6

Tupikina, Elena Yu. ; Denisov, Gleb S. ; Tolstoy, Peter M.

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2858-2867 [Peer Reviewed Journal]

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The mechanism of ring‐opening polymerization of L‐lactide by ICl3 catalysts: Halogen bond catalysis or participating in reactions?

Guo, Shuaifei ; Sun, Cuihong ; Meng, Lingpeng ; Zeng, Yanli

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2827-2833 [Peer Reviewed Journal]

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AutoGridFR: Improvements on AutoDock Affinity Maps and Associated Software Tools

Zhang, Yuqi ; Forli, Stefano ; Omelchenko, Anna ; Sanner, Michel F.

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2882-2886 [Peer Reviewed Journal]

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4
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Interpretation and Automatic Generation of Fermi‐Orbital Descriptors

Schwalbe, Sebastian ; Trepte, Kai ; Fiedler, Lenz ; Johnson, Alex I. ; Kraus, Jakob ; Hahn, Torsten ; Peralta, Juan E. ; Jackson, Koblar A. ; Kortus, Jens

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2843-2857 [Peer Reviewed Journal]

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5
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Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange

Vikramaditya, Talapunur ; Lin, Shiang‐Tai

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2810-2818 [Peer Reviewed Journal]

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6
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Theoretical study of methane adsorption and C─H bond activation over Fe‐embedded graphene: Effect of external electric field

Ketrat, Sombat ; Maihom, Thana ; Treesukul, Piti ; Boekfa, Bundet ; Limtrakul, Jumras

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2819-2826 [Peer Reviewed Journal]

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Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

Vincent, Mark A. ; Silva, Arnaldo F. ; Popelier, Paul L. A.

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2793-2800 [Peer Reviewed Journal]

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Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed‐charge Model and the Reference Potential Strategy

Jia, Xiangyu

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2801-2809 [Peer Reviewed Journal]

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Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

Emamian, Saeedreza ; Lu, Tian ; Kruse, Holger ; Emamian, Hamidreza

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2868-2881 [Peer Reviewed Journal]

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10
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A Molecular Mechanics Model for Flavins

Aleksandrov, Alexey

Journal of Computational Chemistry, 15 December 2019, Vol.40(32), pp.2834-2842 [Peer Reviewed Journal]

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11
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Replica sub‐permutation method for molecular dynamics and monte carlo simulations

Yamauchi, Masataka ; Okumura, Hisashi

Journal of Computational Chemistry, 05 December 2019, Vol.40(31), pp.2694-2711 [Peer Reviewed Journal]

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12
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GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding

Yoshikawa, Takeshi ; Komoto, Nana ; Nishimura, Yoshifumi ; Nakai, Hiromi

Journal of Computational Chemistry, 05 December 2019, Vol.40(31), pp.2778-2786 [Peer Reviewed Journal]

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Efficient representation of the linear density‐density response function

Dreßler, Christian ; Scherrer, Arne ; Ahlert, Paul ; Sebastiani, Daniel

Journal of Computational Chemistry, 05 December 2019, Vol.40(31), pp.2712-2721 [Peer Reviewed Journal]

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14
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Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether

Takeda, Kosuke ; Fujimoto, Kazushi ; Yoshii, Noriyuki ; Okazaki, Susumu

Journal of Computational Chemistry, 05 December 2019, Vol.40(31), pp.2722-2729 [Peer Reviewed Journal]

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15
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GalaxyDock3: Protein–ligand docking that considers the full ligand conformational flexibility

Yang, Jinsol ; Baek, Minkyung ; Seok, Chaok

Journal of Computational Chemistry, 05 December 2019, Vol.40(31), pp.2739-2748 [Peer Reviewed Journal]

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Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O

Zhao, Yao‐Xiao ; Li, Meng‐Yang ; Xiong, Yi‐Ming ; Rahmani, Shirin ; Yuan, Kun ; Zhao, Rui‐Sheng ; Ehara, Masahiro ; Nagase, Shigeru ; Zhao, Xiang

Journal of Computational Chemistry, 05 December 2019, Vol.40(31), pp.2730-2738 [Peer Reviewed Journal]

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17
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Transformation of organic sulfur and its functional groups in nantong and laigang coal under microwave irradiation

Wu, Yue ; Zhang, Shengfu ; Cai, Shuangshuang ; Xiao, Xiong ; Yin, Cheng ; Xu, Jian ; Qiu, Shuxing ; Yu, Wenzhou ; Hu, Meilong ; Wen, Liangying

Journal of Computational Chemistry, 05 December 2019, Vol.40(31), pp.2749-2760 [Peer Reviewed Journal]

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18
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The Reactivity of Ambident Nucleophiles: Marcus Theory or Hard and Soft Acids and Bases Principle?

Wang, Yi‐Gui ; Barnes, Ericka C. ; Kaya, Savaș ; Sharma, Vinit

Journal of Computational Chemistry, 05 December 2019, Vol.40(31), pp.2761-2777 [Peer Reviewed Journal]

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19
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Vorticity: Simplifying the analysis of the current density

Barquera‐Lozada, José E.

Journal of Computational Chemistry, 15 November 2019, Vol.40(30), pp.2602-2610 [Peer Reviewed Journal]

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20
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Understanding the Role of Surface Oxygen in Hg Removal on Un‐Doped and Mn/Fe‐Doped CeO2(111

Liu, Ping ; Ling, Lixia ; Lin, Hao ; Wang, Baojun

Journal of Computational Chemistry, 15 November 2019, Vol.40(30), pp.2611-2621 [Peer Reviewed Journal]

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