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- Publications
- Influence
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
Effects of polarons and bipolarons on spin polarized transport in an organic device
- Y. Zhang, J. Ren, G. Hu, Shijie Xie
- Chemistry
- 1 October 2008
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 bipolarons… Expand
Spin polarization of excitons in organic multiferroic composites
- Shixuan Han, L. Yang, K. Gao, Shijie Xie, W. Qin, S. Ren
- Materials Science, Medicine
- Scientific reports
- 23 June 2016
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 cost… Expand
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 Reactor… Expand
Stability of hydrogenated graphene: a first-principles study
- D. Yi, L. Yang, Shijie Xie, A. Saxena
- Chemistry
- 17 February 2015
In order to explain the disagreement between present theoretical and experimental investigations on the stability of hydrogenated graphene, we have systematically studied hydrogenated graphene with… 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
Structural and electronic properties of ZnS/ZnO heteronanotubes
- Xuejuan Zhang, Shijie Xie, Yingcai Fan, Zhenhai Wang, H. Zhang, M. Zhao
- Materials Science
- 1 June 2011
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 axial… Expand
A statistical damage constitutive model considering whole joint shear deformation
- Shijie Xie, Hang Lin, +4 authors Shigui Du
- Geology
- 23 January 2020
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 Weibull… Expand
Effect of spin polarization on exciton formation in conjugated polymers
- J. Lei, Z. Sun, Yubin Zhang, Shijie Xie
- Physics
- 1 December 2009
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 are… Expand
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 absorbed… Expand