SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction
Author:
Affiliation:
1. Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510, Japan
2. Elements Strategy Initiative for Catalysts and Batteries, Kyoto University, Kyoto 615-8520, Japan
Funder
Japan Society for the Promotion of Science
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00355
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1. EXCITED-STATE TWO-PROTON TAUTOMERISM IN HYDROGEN-BONDED N-HETEROCYCLIC BASE PAIRS
2. PROTON TRANSFER IN REACTION CENTERS FROM PHOTOSYNTHETIC BACTERIA
3. Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
4. Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å
5. Proton-Coupled Electron Transfer
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