Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface-Reference-Cited by-同舟云学术

Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface

Published:2023-01-03 Issue:1 Volume:14 Page:279-286
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Chen Zehua¹^ORCID,Yang Yang¹^ORCID

Affiliation:

1. Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin−Madison, 1101 University Avenue, Madison, Wisconsin53706, United States

Funder

Division of Chemistry

Wisconsin Alumni Research Foundation

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c02905

Reference74 articles.

1. Nuclear quantum effects enter the mainstream

2. On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations

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5. Phase Diagram of a Deep Potential Water Model

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