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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 19(22), p. 10609-10623, 2020

DOI: 10.1039/c9cp05133c

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

Journal article published in 2020 by Pavan Kumar Behara ORCID, Michel Dupuis ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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