Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts
Author:
Affiliation:
1. Department of Chemistry
2. University of California at Berkeley
3. Berkeley
4. USA
5. Mork Family Department of Chemical Engineering and Material Science
6. University of Southern California
7. Los Angeles
8. Chemical Sciences Division
Abstract
Extension of ALMO-EDA to include contributions from continuum solvent and application to electro- and photochemical CO2 reduction catalysts.
Funder
U.S. Department of Energy
Division of Chemistry
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC05327A
Reference111 articles.
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4. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
5. Quantum Mechanical Continuum Solvation Models
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