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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Xiao Liu, Lei Zheng, Chu Qin, John Z.H. Zhang, Zhaoxi Sun

Version 1 posted 11 July 2022

236

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1

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Biological and Medicinal Chemistry

Working Paper

Host Dynamics under General-Purpose Force Fields

Xiaohui Wang, Zhe Huai, Zhaoxi Sun

Version 2 posted 04 May 2023

152

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

Ioannis Stylianakis, Steve Scheiner, Isaiah Arkin, Nikolas Glykos, Antonios Kolocouris

Version 1 posted 08 January 2020

440

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Organometallic Chemistry

Working Paper

Vanadium-Catalyzed Oxidation of Terminal Olefin with Molecular Oxygen: Competing Products between Epoxide and Aldehyde

muhamad abdulkadir martoprawiro, Risma Yulistiana, Yessi Permana, arifin, Stephan Irle

Version 1 posted 05 July 2019

701

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular simulation of activity coefficients and the phase diagram of CH3OH-CO2 binary system

Jianbo Li, Lichang Wang

Version 1 posted 07 February 2023

194

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Theoretical and Computational Chemistry

Working Paper

A Semilocal Machine-Learning Correction to Density Functional Approximations

Jingchun Wang, Yao Wang, Rui-Xue Xu, GuanHua Chen, Zheng Xiao

Version 2 posted 27 February 2023

311

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Organic Chemistry

Working Paper

Tetra-tert-butyl-s-indacene is a Bond Localized C2h Structure: Even More Bad News for B3LYP

Lucas J. Karas, Said Jalife, Renan Viesser, Joao Soares, Michael Haley, Judy Wu

Version 1 posted 14 February 2023

608

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Zhaoxi Sun, Lei Zheng, Zuo-yuan Zhang, Yalong Cong, Jingjing Yang, Xiaohui Wang

Version 1 posted 13 December 2022

162

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1

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 2 posted 30 June 2022

442

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9 results in B3LYP in Keywords: B3LYP

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Host Dynamics under General-Purpose Force Fields

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

Vanadium-Catalyzed Oxidation of Terminal Olefin with Molecular Oxygen: Competing Products between Epoxide and Aldehyde

Molecular simulation of activity coefficients and the phase diagram of CH3OH-CO2 binary system

A Semilocal Machine-Learning Correction to Density Functional Approximations

Tetra-tert-butyl-s-indacene is a Bond Localized C2h Structure: Even More Bad News for B3LYP

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

9 results in Keywords: B3LYP