Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data-Reference-Cited by-同舟云学术

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Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

Published:2017-10-28 Issue:16 Volume:147 Page:161719
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Chen Chen¹²,Arntsen Christopher¹,Voth Gregory A.¹^ORCID

Affiliation:

1. Department of Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, USA

2. College of Chemistry and Molecular Sciences, Hubei Key Laboratory of Electrochemical Power Sources, Wuhan University, Wuhan 430072, China

Funder

National Institutes of Health (NIH)

National Natural Science Foundation of China (NSFC)

China Scholarship Council (CSC)

U.S. Department of Energy (DOE)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.4985903

Reference39 articles.

1. Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

2. On the Transferability of Three Water Models Developed by Adaptive Force Matching

3. Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

4. The quest for the best nonpolarizable water model from the adaptive force matching method

5. Effects of the dispersion interaction in liquid water

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1. Ab initio molecular dynamics study of proton transport in imidazolium-based ionic liquids with added imidazole;Physical Chemistry Chemical Physics;2023

2. The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water;The Journal of Chemical Physics;2021-05-21

3. Code interoperability extends the scope of quantum simulations;npj Computational Materials;2021-02-19

4. Between a hydrogen and a covalent bond;Science;2021-01-08

5. Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra;The Journal of Physical Chemistry B;2020-06-09

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