Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature-Reference-Cited by-同舟云学术

Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature

Published:2022-03-09 Issue:4 Volume:18 Page:2124-2131
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Li Chenghan¹,Paesani Francesco²^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, Chicago, Illinois 60637, United States

2. Department of Chemistry and Biochemistry, Materials Science and Engineering, and San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093, United States

Funder

Basic Energy Sciences

National Institute of General Medical 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.1c01223

Reference57 articles.

1. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

2. Hydrogen Bonding in Water