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- Publications
- Influence
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 is… Expand
The electronic transport properties of zigzag silicene nanoribbon slices with edge hydrogenation and oxidation.
- Dongqing Zou, Wenkai Zhao, C. Fang, B. Cui, Desheng Liu
- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 20 April 2016
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 O… Expand
Effect of torsion angle on electronic transport through different anchoring groups in molecular junction
- C. Xia, C. Fang, P. Zhao, Shijie Xie, D. Liu
- Physics
- 5 October 2009
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 4… Expand
How method-dependent are calculated differences between vertical, adiabatic, and 0-0 excitation energies?
- C. Fang, B. Oruganti, Bo Durbeej
- Chemistry, Medicine
- The journal of physical chemistry. A
- 3 June 2014
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, these… Expand
Computational design of faster rotating second-generation light-driven molecular motors by control of steric effects.
- B. Oruganti, C. Fang, Bo Durbeej
- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 12 August 2015
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-based… Expand
Computational study of the working mechanism and rate acceleration of overcrowded alkene-based light-driven rotary molecular motors
- C. Fang, B. Oruganti, Bo Durbeej
- Chemistry
- 6 February 2014
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–trans… Expand
Assessment of a composite CC2/DFT procedure for calculating 0–0 excitation energies of organic molecules
- B. Oruganti, C. Fang, Bo Durbeej
- Chemistry
- 30 September 2016
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) to… Expand
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 optical… Expand
Electronic transport properties of carbon chains between Au and Ag electrodes: A first-principles study
- C. Fang, B. Cui, Yuqing Xu, Guomin Ji, Desheng Liu, Shijie Xie
- Physics
- 26 September 2011
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 two… Expand
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-based… Expand