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

Abstract

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

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemical and Biological Engineering, and Computational and Data-Enabled Science and Engineering Program, University at Buffalo, State of New York University, Buffalo
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1572576
Grant/Contract Number:  
SC0019086
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Behara, Pavan Kumar, and Dupuis, Michel. Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP05133C.
Behara, Pavan Kumar, & Dupuis, Michel. Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling. United Kingdom. doi:10.1039/C9CP05133C.
Behara, Pavan Kumar, and Dupuis, Michel. Tue . "Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling". United Kingdom. doi:10.1039/C9CP05133C.
@article{osti_1572576,
title = {Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling},
author = {Behara, Pavan Kumar and Dupuis, Michel},
abstractNote = {CP2K implementation describing electron transfer in extended systems treated by periodic-DFT, including the calculation of electronic coupling transition element V AB .},
doi = {10.1039/C9CP05133C},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

Journal Article:
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This content will become publicly available on October 25, 2020
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Works referenced in this record:

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