Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
Author:
Affiliation:
1. Department of Chemistry, University of Illinois at Urbana−Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.7b01442
Reference46 articles.
1. A refined ring polymer molecular dynamics theory of chemical reaction rates
2. Nuclear Quantum Effects in Water
3. Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat
4. Nonadiabatic Quantum Chemistry—Past, Present, and Future
5. Proton-Coupled Electron Transfer: Moving Together and Charging Forward
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