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Gated electronic currents modulation and designs of logic gates with single molecular field effect transistors
The electronic transport properties of a gated single 1,3-benzenedithiol molecular device are studied by using nonequilibrium Green's function in combination with density functional theory, which isExpand
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The electronic transport properties of zigzag silicene nanoribbon slices with edge hydrogenation and oxidation.
First principles calculations are performed to study the transport properties of H or H2 edge-hydrogenated zigzag silicene nanoribbon slices with 6 zigzag chains (6ZSiNR) as well as OH or OExpand
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Effect of torsion angle on electronic transport through different anchoring groups in molecular junction
Abstract By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate effect of torsion angle on electronic transport properties of 4Expand
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How method-dependent are calculated differences between vertical, adiabatic, and 0-0 excitation energies?
Through a large number of benchmark studies, the performance of different quantum chemical methods in calculating vertical excitation energies is today quite well established. Furthermore, theseExpand
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Computational design of faster rotating second-generation light-driven molecular motors by control of steric effects.
We report a systematic computational investigation of the possibility to accelerate the rate-limiting thermal isomerizations of the rotary cycles of synthetic light-driven overcrowded alkene-basedExpand
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Computational study of the working mechanism and rate acceleration of overcrowded alkene-based light-driven rotary molecular motors
In recent years, much progress has been made in the design, synthesis and operation of light-driven rotary molecular motors based on chiral overcrowded alkenes. Through consecutive cis–transExpand
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Assessment of a composite CC2/DFT procedure for calculating 0–0 excitation energies of organic molecules
ABSTRACT The task to assess the performance of quantum chemical methods in describing electronically excited states has in recent years started to shift from calculation of vertical (ΔEve) toExpand
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A possible anthracene-based optical molecular switch driven by a reversible photodimerization reaction
By applying nonequilibrium Green’s function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of an anthracene-based opticalExpand
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Electronic transport properties of carbon chains between Au and Ag electrodes: A first-principles study
Abstract We report first-principles calculations of the current-voltage characteristic and the conductance of carbon-based molecular wires with different length capped with sulfur ends between twoExpand
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The I-V characteristics of the butadienimine-based optical molecular switch: An ab initio study
Abstract By applying nonequilibrium Green’s function formalism combined first-principles density functional theory, we investigate the electronic transport properties of the butadienimine-basedExpand
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