Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; Lande, Aurélien de la; Blumberger, Jochen; Elstner, Marcus

doi:10.1021/acs.jctc.6b00564

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

Gillet, Natacha ¹; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander ¹; Lande, Aurélien de la; Blumberger, Jochen; Elstner, Marcus ¹
¹ Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)

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DOI: 10.1021/acs.jctc.6b00564

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Seitenaufrufe: 32
seit 16.08.2018

Zugehörige Institution(en) am KIT	Institut für Physikalische Chemie (IPC)
Publikationstyp	Zeitschriftenaufsatz
Publikationsjahr	2016
Sprache	Englisch
Identifikator	ISSN: 1549-9618, 1549-9626 KITopen-ID: 1000061540
Erschienen in	Journal of chemical theory and computation
Verlag	American Chemical Society (ACS)
Band	12
Heft	10
Seiten	4793–4805
Nachgewiesen in	Scopus OpenAlex Dimensions Web of Science

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Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level