Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes-Reference-Cited by-同舟云学术

Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

Published:2023-12-12 Issue:50 Volume:127 Page:10717-10731
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

López Xavier¹^ORCID,Sánchez-Mansilla Aitor¹^ORCID,Sousa Carmen²^ORCID,Straatsma Tjerk P.³⁴,Broer Ria⁵^ORCID,de Graaf Coen¹⁶^ORCID

Affiliation:

1. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C. Marcel·lí Domingo 1, 43007 Tarragona, Spain

2. Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona, C. Martí i Franquès, 08028 Barcelona, Spain

3. National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States

4. Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, United States

5. Zernike Institute of Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, Netherlands

6. ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain

Funder

Ministerio de Ciencia e Innovaci?n

Generalitat de Catalunya

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c05998

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