• Publications
  • Influence
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
  • 15
  • 1
Effects of polarons and bipolarons on spin polarized transport in an organic device
Abstract A polaron–polaron interaction model is suggested to study the spin injection and transport in an organic semiconductor (OSC) device. The evolutions of spin polarons and spinless bipolaronsExpand
  • 15
  • 1
Spin polarization of excitons in organic multiferroic composites
Recently, the discovery of room temperature magnetoelectricity in organic charge transfer complexes has reignited interest in the multiferroic field. The solution processed, large-area and low costExpand
  • 8
  • 1
Thermal–hydraulic performance of a 5 × 5 rod bundle with spacer grid in a nuclear reactor
Abstract The turbulent flow behavior and heat transfer performance of the rod bundle with spacer grid have significant effect on the thermal–hydraulic characteristics in Pressurized Water ReactorExpand
  • 17
  • 1
Stability of hydrogenated graphene: a first-principles study
In order to explain the disagreement between present theoretical and experimental investigations on the stability of hydrogenated graphene, we have systematically studied hydrogenated graphene withExpand
  • 19
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
  • 21
Structural and electronic properties of ZnS/ZnO heteronanotubes
Abstract We perform first-principles calculations to study the structural, energetic, and electronic properties of axial and core–shell ZnS/ZnO heteronanotubes. The results show that axialExpand
  • 6
A statistical damage constitutive model considering whole joint shear deformation
The whole shear deformation of rock joints significantly affects the long-term behavior and safety of engineering projects. In this paper, a new damage constitutive model related to the WeibullExpand
  • 28
Effect of spin polarization on exciton formation in conjugated polymers
Abstract Motivated by recent experimental researches in spin polymer light emitting diodes, we investigate spin-related exciton formation from recombination of spin polarons. The simulations areExpand
  • 13
Current rectification in single molecule C59N: Effect of molecular polarity induced dipole moment
Abstract By applying non-equilibrium Green's function formalism combined with density functional theory, we have investigated the electronic transport properties of nitrogen doped fullerene absorbedExpand
  • 7