Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling-Reference-Cited by-同舟云学术

Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

Published:2020 Issue:19 Volume:22 Page:10609-10623
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Behara Pavan Kumar¹²³⁴⁵^ORCID,Dupuis Michel¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemical and Biological Engineering

2. and Computational and Data-Enabled Science and Engineering Program

3. University at Buffalo

4. State of New York University

5. Buffalo

Abstract

CP2K implementation describing electron transfer in extended systems treated by periodic-DFT, including the calculation of electronic coupling transition element V_AB.

Funder

University at Buffalo

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP05133C

Reference139 articles.

1. General discussion

2. Exchange reactions and electron transfer reactions including isotopic exchange. Theory of oxidation-reduction reactions involving electron transfer. Part 4.—A statistical-mechanical basis for treating contributions from solvent, ligands, and inert salt

3. Chemical and Electrochemical Electron-Transfer Theory

4. On the Theory of Electron‐Transfer Reactions. VI. Unified Treatment for Homogeneous and Electrode Reactions

5. Electron transfer at electrodes and in solution: Comparison of theory and experiment

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