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Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

Using benzenediamine and benzenedithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance in terms of the projected density of states (PDOS) onto molecular orbitals (MOs). We first consider two different methods for identifying the relevan...

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Detalles Bibliográficos
Autores principales:	Rangel, Tonatiuh, Rignanese, Gian-Marco, Olevano, Valerio
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Beilstein-Institut 2015
Materias:	Full Research Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4463971/ https://www.ncbi.nlm.nih.gov/pubmed/26171300 http://dx.doi.org/10.3762/bjnano.6.128

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