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Dokumenttyp:
Zeitschriftenaufsatz 
Autor(en):
Reimers, J.R.; Solomon, G.C.; Gagliardi, A.; Bilic, A.; Hush, N.S.; Frauenheim, T.; Di Carlo, A.; Pecchia, A. 
Titel:
The Green’s Function Density-Functional Tight-Binding (gDFTB) Method for Molecular-Electronic Conduction 
Abstract:
This focuses on the possible advantages that DFTB implementations of NEGF have over conventional methods based on density functional theory, including not only the ability to treat large irregular metal−molecule junctions with high nonequilibrium thermal distributions but perhaps also the ability to treat dispersive forces, bond breakage, and open-shell systems and to avoid large band lineup errors. ... Owing to the lack of detailed information contained in current−voltage characteristics depict...    »
 
Zeitschriftentitel:
J. Phys. Chem. A, 2007, 111 (26), pp 5692–5702 
Jahr:
2007 
Jahr / Monat:
2007-05 
Quartal:
2. Quartal 
Monat:
May 
Seitenangaben Beitrag:
5692 - 5702 
Verlag / Institution:
American Chemical Society 
Vorkommen: