Plumbing Potentials for Molecules with Up To Tens of Atoms: How to Find Saddle Points and Fix Leaky Holes
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States
Funder
Division of Chemistry
Welch 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.0c01435
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1. The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations
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