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Papers published in peer reviewed SCI journals [37] Zhenpeng Hu, Lan Chen, Aidi Zhao, Zhenyu Li, Bing Wang, Jinlong Yang, J. G. Hou Detecting Molecule-Surface Hybrid State by a Fe-coated Tip with non-s like Orbital Journal of Physical Chemistry C , accepted (2008) | [36] Wenhua Zhang, Zhenyu Li, Yi Luo, and Jinlong Yang
A first-principles study of NO adsorption and oxidation on Au (111) surface
Journal of Chemical Physics, accepted (2008) | [35] Jing Huang, Qunxiang Li, Zhenyu Li, and Jinlong Yang Rectifying Effect in Polar Conjugated Molecular Junctions: A First-Principles Study J. Nanosci. Nanotechnol., accepted (2008) | [34] Er-jun Kan, Xiaojun Wu, Zhenyu Li, X. C. Zeng, Jinlong Yang, and J. G. Hou Half-metallicity in hybrid BCN nanoribbons Journal of Chemical Physics 129, 084712-5 (2008) | [33] Erjun Kan, Zhenyu Li, and Jinlong Yang Magnetism in graphene systems NANO, accepted (2008) [Invited Review] | [32] Wei He, Zhenyu Li, Jinlong Yang, and J. G. Hou Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field Journal of Chemical Physics 129, 024710-7 (2008) | [31] Fu-He Wang, Shi-Yu Liu, Jia-Xiang Shang, Yun-Song Zhou, Zhenyu Li, Jinlong Yang Oxygen adsorption on Zr(0001) surfaces: Density functional calculations and a multiple-layer adsorption model Surface Science 602, 2212–2216 (2008) | [30] Shuanglin Hu, Zhenyu Li, Xiao Cheng Zeng, and Jinlong Yang Electronic structures of defective BN nanotubes under transverse electric fields Journal of Physical Chemistry C 112, 8424-8428 (2008) | [29] Er-jun Kan, Zhenyu Li, Jinlong Yang, and J. G. Hou Half-Metallicity in Edge-Modified Zigzag Graphene Nanoribbons Journal of the American Chemical Society 130, 4224-4225 (2008) | [28] Wei He, Zhenyu Li, Jinlong Yang, and J. G. Hou A first principles study on organic molecules encapsulated BN nanotubes Journal of Chemical Physics 128, 164701-5 (2008) | [27] Zhenyu Li, Darius Abramavicius, and Shaul Mukamel Probing Electron Correlations in Molecules by Two-Dimensional Coherent Optical Spectroscopy Journal of the American Chemical Society 130, 3509-3515 (2008) | [26] Zhenyu Li, Haibo Yu, Wei Zhuang, and Shaul Mukamel Geometry and Excitation Energy Fluctuations of NMA in Aqueous Solution with CHARMM, AMBER, OPLS, and GROMOS Force Fields:
Implications for Protein Ultraviolet Spectra Simulation Chemical Physics Letters 452, 78-83 (2008) | [25] Er-Jun Kan, Zhenyu Li, Jinlong Yang, and J. G. Hou Will zigzag graphene nanoribbon turn to half metal under electric field? Applied Physics Letters 91, 243116-3 (2007) | [24] Zhenyu Li and Shaul Mukamel First-Principles Simulation of Amide and Aromatic Side Chain Ultraviolet Spectroscopy of a Cyclic Dipeptide Journal of Physical Chemistry A 111, 11579-11583 (2007) | [23] Zhenyu Li, Darius Abramavicius, Wei Zhuang, and Shaul Mukamel Two Dimensional Electronic Correlation Spectroscopy of the npi* and pipi* Protein Backbone Transitions: A Simulation Study Chemical Physics 341, 29-36 (2007) [Invited Article for Special Issue] | [22] Zhenyu Li and D. S. Kosov Nature of well-defined conductance of amine-anchored molecular junctions: Density functional calculations Physical Review B 76, 35415-7 (2007) | [21] Zhenyu Li and D. S. Kosov
Orbital interaction mechanisms of conductance enhancement and rectification by dithiocarboxylate anchoring group
Journal of Physical Chemistry B 110, 19116-19120 (2006) | [20] Zhaoying Chen, H. J. Xiang, Zhenyu Li, and Jinlong Yang
Charge and spin ordering in Na0.5CoO2 from the hybrid density functional study
Journal of Theoretical and Computationall Chemistry 5, 515-522 (2006) | [19] H. J. Xiang, Zhenyu Li, W. Z. Liang, Jinlong Yang, J. G. Hou, and Qingshi Zhu
Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
Journal of Chemical Physics 124, 234108-4 (2006) | [18] Zhenyu Li and D. S. Kosov
Dithiocarbamate Anchoring in Molecular Wire Junctions: A First Principles Study
Journal of Physical Chemistry B 110, 9893-9898 (2006) | [17] M. F. Gelin, Zhenyu Li, and D. S. Kosov
Self-similarity of single-channel transmission for electron transport in nanowires
Journal of Chemical Physics 124, 104703-104707 (2006) | [16] Zhenyu Li and D. S. Kosov
First-principles calculations of conductance within a plane wave basis set via non-orthogonal Wannier-type atomic orbitals
Journal of Physics: Condensed Matter 18, 1347-1358 (2006) | [15] Zhenyu Li, Wei He, and Jinlong Yang
Recent Progresses in Density Functional Theory and Its Numerical Methods
Progress in Chemistry 17, 192-202 (2005) | [14] Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
Geometrical, electronic, and magnetic properties of Na0.5CoO2 from first principles
Physical Review B 71, 24502-8 (2005) | [13] H.J. Xiang, Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
Electron-phonon coupling in a boron-doped diamond superconductor
Physical Review B 70, 212504-4 (2004) | [12] Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
Is Mayenite without Clathrated Oxygen an Inorganic Electride?
Angewandte Chemie International Edition 43, 6479-6482 (2004) | [11] Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
First-principles lattice dynamics of NaCoO2
Physical Review B 70, 144518-6 (2004) | [10] Xunlei Ding, Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
Theoretical study of nitric oxide adsorption on Au clusters
Journal of Chemical Physics 121, 2558-2562 (2004) | [9] Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
A first-principles study on quasi-1D alkali metal chains within zeolite
Journal of Chemical Physics 120, 9725-9728 (2004) | [8] Xunlei Ding, Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
Adsorption energies of molecular oxygen on Au clusters
Journal of Chemical Physics 120, 9594-9600 (2004) | [7] Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
Inorganic Electride
Chemistry - A European Journal 10, 1592-1596 (2004) [Invited Concept Article] | [6] J. G. Hou, Bing Wang, Jinlong Yang, Kedong Wang, Wei Lu, Zhenyu Li, Haiqian Wang, D. M. Chen, and Qingshi Zhu
Disorder and suppression of quantum confinement effects in Pd nanoparticles
Physical Review Letters 90, 246803-246806 (2003) | [5] Bing Wang, Kedong Wang, Wei Lu, Haiqian Wang, Zhenyu Li, Jinlong Yang, and J. G. Hou
Effects of discrete energy levels on single-electron tunneling in coupled metal particles
Applied Physics Letters 82, 3767-3769 (2003) | [4] Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
Inorganic Electride: Theoretical Study on Structural and Electronic Properties
Journal of the American Chemical Society 125, 6050-6051 (2003) | [3] Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
Hybrid density-functional study of SF5CF3
Chemical Physics Letters 359, 321-325 (2002) | [2] Zhenyu Li, Jinlong Yang, J.G. Hou, and Qingshi Zhu
First-principles study of MgB2(0001) surfaces
Physical Review B 65, 100507-100510(R) (2002) | [1] Qunxiang Li, Jinlong Yang, Zhenyu Li, J. G. Hou, and Qingshi Zhu
A first-principles study on the electronic structure of the first transition metal phthalocyanines
Acta Physica Sinica-Chinese Edition 50, 1877-1883 (2001) |
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