Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water-Reference-Cited by-同舟云学术

Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water

Published:2020-07-28 Issue:9 Volume:16 Page:5675-5684
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Calio Paul B.¹,Hocky Glen M.¹²^ORCID,Voth Gregory A.¹^ORCID

Affiliation:

1. Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States

2. Department of Chemistry, New York University, New York, New York 10003, United States

Funder

Basic Energy Sciences

Office of Naval Research Global

National Institute of General Medical Sciences

New York University College of Arts and Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00558

Reference56 articles.

1. Unified Approach for Molecular Dynamics and Density-Functional Theory

2. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

3. Ab initio theory and modeling of water

4. First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional

5. The Quest for Accurate Liquid Water Properties from First Principles

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