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Theoretical and Computational Chemistry

Working Paper

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun

Version 2 posted 10 January 2019

1,324

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Materials Chemistry

Working Paper

Piezoelectricity of a Ferrocene-based Organic Small Molecule

Xing Feng, Ling Li, Jianyu Zhang, Xiaohui Wang, Qingsong Wang, Wei Gao, Carl Redshaw, Nengjie Huo, Jingbo Li, Jacky W. Y. Lam, Ben Zhong Tang

Version 1 posted 24 November 2020

547

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Catalysis

Working Paper

Hydride-like NH2δ- species-driven reductive amination over Co@CoO catalyst

Wanjun Guo, Zhiqiang Wang, Shuang Xiang, Yaxuan Jing, Yong Guo, Xiaohui Liu, Xue-qing Gong, Yanqin Wang

Version 1 posted 04 March 2022

305

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Chemical Engineering and Industrial Chemistry

Working Paper

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Zuo-yuan Zhang, Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 1 posted 24 August 2023

83

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Catalysis

Working Paper

Self-hydrogen Supplied Catalytic Fractionation of Raw Biomass into Lignin-derived Phenolic Monomers and Cellulose-rich Pulps

Hao Zhou, Xiaohui Liu, Yong Guo, Yanqin Wang

Version 1 posted 28 March 2023

217

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Physical Chemistry

Working Paper

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 2 posted 08 March 2019

1,206

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Physical Chemistry

Working Paper

Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

Zhaoxi Sun, Xiaohui Wang, John Z. H. Zhang

Version 1 posted 15 July 2019

674

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Catalysis

Working Paper

Hydrogenolysis cleavage of Csp2-Csp3 bond over a metal-free NbOPO4 catalyst

Hao Zhou, Lu Chen, Yong Guo, Xiaohui Liu, Xin-Ping Wu, Xue-Qing Gong, Yanqin Wang

Version 1 posted 14 December 2021

282

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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

219

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1

Citations

Physical Chemistry

Working Paper

Molecular picture of electric double layers with weakly adsorbed water

Mei Jia, Junyi Wang, Qixiang Liu, Xiaohui Yang, Chao Zhang

Version 1 posted 18 June 2024

163

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Refine Search

15 results in Xiaohui Wang in Authors: Xiaohui Wang

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Piezoelectricity of a Ferrocene-based Organic Small Molecule

Hydride-like NH2δ- species-driven reductive amination over Co@CoO catalyst

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Self-hydrogen Supplied Catalytic Fractionation of Raw Biomass into Lignin-derived Phenolic Monomers and Cellulose-rich Pulps

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

Hydrogenolysis cleavage of Csp2-Csp3 bond over a metal-free NbOPO4 catalyst

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

Molecular picture of electric double layers with weakly adsorbed water

15 results in Authors: Xiaohui Wang