Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory-Reference-Cited by-同舟云学术

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Published:2021-09-14 Issue:37 Volume:125 Page:10471-10480
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Li Chenghan¹,Voth Gregory A.¹^ORCID

Affiliation:

1. Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, University of Chicago, Chicago, Illinois 60637, United States

Funder

Basic Energy Sciences

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.1c05992

Reference56 articles.

1. Ab Initio Molecular Dynamics

2. Perspective: How good is DFT for water?

3. Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

4. Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

5. Multiscale reactive molecular dynamics

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