Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching-Reference-Cited by-同舟云学术

Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching

Published:2022-08-25 Issue:35 Volume:126 Page:6004-6019
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ryu Won Hee¹^ORCID,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, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c04349

Reference91 articles.

1. Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model

2. Calculation of heat capacities of light and heavy water by path-integral molecular dynamics

3. An accurate and simple quantum model for liquid water

4. Nuclear Quantum Effects in Water

5. Competing quantum effects in the dynamics of a flexible water model

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