Including Tunneling in Non-Born–Oppenheimer Simulations
Author:
Affiliation:
1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
Funder
U.S. Department of Energy
Air Force Office of Scientific Research
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jz500653m
Reference37 articles.
1. Army ants tunneling for classical simulations
2. ELECTRON AND NUCLEAR TUNNELING IN CHEMICAL AND BIOLOGICAL SYSTEMS
3. Calculation of Vibronic Couplings for Phenoxyl/Phenol and Benzyl/Toluene Self-Exchange Reactions: Implications for Proton-Coupled Electron Transfer Mechanisms
4. Fluorescence of 2,3-Diazabicyclo[2.2.2]oct-2-ene Revisited: Solvent-Induced Quenching of the n,π*-Excited State by an Aborted Hydrogen Atom Transfer
5. The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects
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