Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions
Author:
Affiliation:
1. School of Energy and Environment, City University of Hong Kong, Hong Kong Special Administrative Region, People’s Republic of China
Funder
Research Grants Council, University Grants Committee
City University of Hong Kong
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00281
Reference56 articles.
1. Self-Consistent Equations Including Exchange and Correlation Effects
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5. Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer
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