Ab initio study of electron transport in 4-(3-nitro-4- tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate

Journal of Molecular Modeling

Volumn 18, Issue 2, 2012, Pages 611-621

  Serrato Villegas, Lilia ^a   Gallo, Marco ^b   Delgado Ríos, Marcos ^c   Romero, Maria Teresa ^a   Glossman Mitnik, Daniel ^d  

^a UNIVERSIDAD AUTÓNOMA DE COAHUILA   (Mexico)

^b UNIVERSIDAD AUTÓNOMA DE SAN LUIS POTOSÍ   (Mexico)

^c UNIVERSIDAD AUTÓNOMA DE CIUDAD JUÁREZ   (Mexico)

^d CENTRO DE INVESTIGACIÓN EN MATERIALES AVANZADOS   (Mexico)

Author keywords

Ab initio calculations; Electron transport; Frontier orbitals; Molecular electronics; Nonequilibrium Green's functions

Indexed keywords

4 (3 NITRO 4 TETRAFLUOROPHENYLTHIOLATE ETHYNYL, PHENYLETHYNYL) BENZENETHIOLATE; BENZENE DERIVATIVE; GOLD; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; ELECTRIC FIELD; ELECTRIC POTENTIAL; ELECTRODE; ELECTRON TRANSPORT; MOLECULAR ELECTRONICS; PRIORITY JOURNAL;

CARBOHYDRATE CONFORMATION; ELECTRIC CONDUCTIVITY; ELECTRON TRANSPORT; ELECTRONS; MODELS, CHEMICAL; SULFHYDRYL COMPOUNDS;

EID: 84861227015     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1106-4     Document Type: Article

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