Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values
Author:
Affiliation:
1. Chair for Theoretical Chemistry and Catalysis Research Center, Technical University of Munich, Lichtenbergstraße 4, D-85747 Garching, Germany
2. Fritz-Haber Institute of the Max-Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00887
Reference61 articles.
1. On the Theory of Electron‐Transfer Reactions. VI. Unified Treatment for Homogeneous and Electrode Reactions
2. Adiabatic Rate Processes at Electrodes. I. Energy‐Charge Relationships
3. On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I
4. Charge Transport in Molecular Materials: An Assessment of Computational Methods
5. The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
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