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• W2134508049 abstract "We implement a method to study transport in a basis of many-body molecular states using the nonequilibrium Hubbard Green’s function technique. A well-studied system, a junction consisting of benzene-dithiol on gold, is the focus of our consideration. Electronic structure calculations are carried out at the Hartree−Fock (HF), density functional theory (DFT), and coupled-cluster singles and doubles (CCSD) levels, and multiple molecular states are included in the transport calculation. The conductance calculation yields new information about the transport mechanism in BDT junctions." @default.
• W2134508049 created "2016-06-24" @default.
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• W2134508049 date "2009-03-26" @default.
• W2134508049 modified "2023-09-23" @default.
• W2134508049 title "Transport in State Space: Voltage-Dependent Conductance Calculations of Benzene-1,4-dithiol" @default.
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• W2134508049 doi "https://doi.org/10.1021/nl803635t" @default.
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