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Theoretical and Computational Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

Xiaoliang Pan, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, Yihan Shao

Version 1 posted 16 July 2019

580

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Catalysis

Working Paper

Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions

Katharina J. Hock, Anja Knorrscheidt, Renè Hommelsheim, Junming Ho, Martin J. Weissenborn, Rene M. Koenigs

Version 1 posted 21 March 2018

1,275

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

Xiaoliang Pan, junjie yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang, Jingzhi Pu, Ye Mei, Kwangho Nam, Yihan Shao

Version 1 posted 09 June 2021

674

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1

Citations

Analytical Chemistry

Working Paper

Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk

P. Chi Pham, Mackenzie Taylor, Giang Nguyen, Jeunesse Beltran, Jack Bennett, Junming Ho, William Donald

Version 2 posted 28 November 2023

251

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Organic Chemistry

Working Paper

Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols

Sripati Jana, Zhen Yang, Fang Li, Claire Empel, Junming Ho, Rene Koenigs

Version 1 posted 27 November 2019

676

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Theoretical and Computational Chemistry

Working Paper

Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models

Mackenzie Taylor, Haibo Yu, Junming Ho

Version 1 posted 16 August 2022

703

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Theoretical and Computational Chemistry

Working Paper

Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set

Xinlan He, Minzhi Wang, Wanutcha Lorpaiboon, Haedam Mun, Mackenzie Taylor, Junming Ho

Version 1 posted 17 April 2023

394

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Organic Chemistry

Working Paper

Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion

Mohanad A. Hussein, Uyen P. N. Tran, Vien T. Huynh, Junming Ho, Mohan Bhadbhade, Herbert Mayr, Thanh Vinh Nguyen

Version 1 posted 19 August 2019

733

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8 results in Junming Ho in Authors: Junming Ho

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk

Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols

Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models

Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set

Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion

8 results in Authors: Junming Ho