Main Publications

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  1. Thickness-Dependent Adsorption of Melamine on Cu/Au(111) Films
    Li Wang, Pai Li, Hexia Shi, Zhenyu Li,* Kai Wu,* and Xiang Shao*
    The Journal of Physical Chemistry C 2017, 121, 7977-7984. [DOI] [PDF]
  1. First-Principles Study of Molecular Clusters Formed by Nitric Acid and Ammonia
    Jinfei Ling, Xunlei Ding,* Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry A 2017, 121, 661-668. [DOI] [PDF]
  1. Contrasting Structural Reconstructions, Electronic Properties, and Magnetic Orderings along Different Edges of Zigzag Transition Metal Dichalcogenide Nanoribbons
    Ping Cui, Jin-Ho Choi, Wei Chen, Jiang Zeng, Chih-Kang Shih, Zhenyu Li,* and Zhenyu Zhang*
    Nano Letters 2017, 17, 1097-1101. [DOI] [PDF]
  1. Precursor Triggering Synthesis of Self-Coupled Sulfide Polymorphs with Enhanced Photoelectrochemical Properties
    Shi-Kui Han, Chao Gu, Songtao Zhao, Sen Xu, Ming Gong, Zhenyu Li,* and Shu-Hong Yu*
    Journal of the American Chemical Society 2016, 138, 12913-12919. [DOI] [PDF]
  1. Epitaxial Growth of Single Layer Blue Phosphorus: A New Phase of Two-Dimensional Phosphorus
    Jia Lin Zhang, Songtao Zhao, Cheng Han, Zhunzhun Wang, Shu Zhong, Shuo Sun, Rui Guo, Xiong Zhou, Cheng Ding Gu, Kai Di Yuan, Zhenyu Li,* and Wei Chen*
    Nano Letters 2016, 16, 4903-4908. [DOI] [PDF]
  1. Mo2C nanoparticles embedded within bacterial cellulose-derived 3D N-doped carbon nanofiber networks for efficient hydrogen evolution
    Zhen-Yu Wu, Bi-Cheng Hu, Ping Wu, Hai-Wei Liang, Zhi-Long Yu, Yue Lin, Ya-Rong Zheng, Zhenyu Li,* and Shu-Hong Yu*
    NPG Asia Materials 2016, 8, e288-8. [DOI] [PDF]
  1. The Nanoparticle Size Effect in Graphene Cutting: A “Pac-Man” Mechanism
    Zongyang Qiu, Li Song, Jin Zhao, Zhenyu Li,* and Jinlong Yang
    Angewandte Chemie International Edition 2016, 55, 9918-9921. [DOI] [PDF]
  1. Electride: from computational characterization to theoretical design
    Songtao Zhao, Erjun Kan, and Zhenyu Li*
    Wiley Interdisciplinary Reviews-Computational Molecular Science 2016, 6, 430-440. [DOI] [PDF]
  1. Electronic and transport properties of graphene with grain boundaries
    Jie Sun, Na Lin,* Zhenyu Li,* Hao Ren, Cheng Tang, and Xian Zhao*
    RSC Advances 2016, 6, 1090-1097. [DOI] [PDF]
  1. Reversible tuning of interfacial and intra-molecular charge transfer in individual MnPc molecules
    Jian-Qiang Zhong,* Zhunzhun Wang, Jia Lin Zhang, Christopher Wright, Kaidi Yuan, Chengding Gu, Anton Tadich, Dongchen Qi, He Xing Li, Min Lai, Kai Wu, Guo Qin Xu, Wenping Hu, Zhenyu Li,* and Wei Chen*
    Nano Letters 2015, 15, 8091-8098. [DOI] [PDF]
  1. Computational Spectroscopy for Structure Characterization of Nanomaterials: a Case Study of Graphene Oxide
    Wenhua Zhang, Di Yin, Ning Lu, Zhenyu Li,* and Jinlong Yang*
    Chemical Journal of Chinese Universities 2015, 36, 2081-2086. [DOI] [PDF]
  1. Gas-phase dynamics in graphene growth by chemical vapour deposition
    Gan Li, Sheng-Hong Huang,* and Zhenyu Li*
    Physical Chemistry Chemical Physics 2015, 17, 22832-22836. [DOI] [PDF]
  1. Carbon Dimers as the Dominant Feeding Species in Epitaxial Growth and Morphological Phase Transition of Graphene on Different Cu Substrates
    Ping Wu, Yue Zhang, Ping Cui, Zhenyu Li,* Jinlong Yang, and Zhenyu Zhang*
    Physical Review Letters 2015, 114, 216102-5. [DOI] [PDF]
  1. Single-Molecule Imaging of Activated Nitrogen Adsorption on Individual Manganese Phthalocyanine
    Jia Lin Zhang, Zhunzhun Wang, Jian-Qiang Zhong, Kaidi Yuan, Qian Shen, Leilie Xu, Tian Chao Niu, Chengding Gu, Christopher Wright, Anton Tadich, Dongchen Qi, Hexing Li, Kai Wu, Guo Qin Xu, Zhenyu Li,* and Wei Chen*
    Nano Letters 2015, 15, 3181-3188. [DOI] [PDF]
  1. Aerobic Oxidation of Cyclohexane on Catalysts Based on Twinned and Single-Crystal Au75Pd25 Bimetallic Nanocrystals
    Liangbing Wang, Songtao Zhao, Chenxuan Liu, Chen Li, Xu Li, Hongliang Li, Youcheng Wang, Chao Ma, Zhenyu Li,* and Jie Zeng*
    Nano Letters 2015, 15, 2875-2880. [DOI] [PDF]
  1. Effects of Carbide Formation in Graphene Growth
    Zhunzhun Wang, Qiquan Luo, Wenhua Zhang, and Zhenyu Li*
    Chinese Journal of Chemical Physics 2015, 28, 65–69. [DOI] [PDF]
  1. Obtaining Two-Dimensional Electron Gas in Free Space without Resorting to Electron Doping: An Electride Based Design
    Songtao Zhao, Zhenyu Li*, and Jinlong Yang*
    Journal of the American Chemical Society 2014, 136, 13313–13318. [DOI] [PDF]
  1. Elementary Process for CVD Graphene Growth on Cu(110): Size-selective Carbon Clusters
    Jialin Zhang, Zhunzhun Wang, Tianchao Niu, Shengnan Wang, Zhenyu Li*, and Wei Chen*
    Scientific Reports 2014, 4, 4431-6. [DOI] [PDF]
  1. Single molecule tunneling spectroscopy investigation of reversibly switched dipolar vanadyl phthalocyanine on graphite
    Jialin Zhang, Zhunzhun Wang, Tianchao Niu, Zhenyu Li*, and Wei Chen*
    Applied Physics Letters 2014, 104, 113506-5. [DOI] [PDF]
  1. Mechanisms of Graphene Growth on Metal Surfaces: Theoretical Perspectives
    Ping Wu, Wenhua Zhang, Zhenyu Li*, and Jinlong Yang*
    Small 2014, 10, 2136-2150. [DOI] [PDF]
  1. Bilayer Graphene Growth via a Penetration Mechanism
    Ping Wu, Xiaofang Zhai, Zhenyu Li*, and Jinlong Yang
    The Journal of Physical Chemistry C 2014, 118, 6201-6206. [DOI] [PDF]
  1. A first-principles study of ZnO polar surface growth: Adsorption of ZnxOy clusters
    Zhunzhun Wang, Nan Pan, Zhenyu Li,* and Jinlong Yang
    Journal of Chemical Physics 2013, 139, 124704-6. [DOI] [PDF]
  1. Orientation-sensitive nonlinear growth of graphene: An epitaxial growth mechanism determined by geometry
    Huijun Jiang, Ping Wu, Zhonghuai Hou,* Zhenyu Li,* and Jinlong Yang
    Physical Review B 2013, 88, 054304-4. [DOI] [PDF]
  1. A computational infrared spectroscopic study of graphene oxide
    Di Yin, Ning Lu, Zhenyu Li,* and Jinlong Yang
    Journal of Chemical Physics 2013, 139, 084704-7. [DOI] [PDF]
  1. High-Pressure Phase Favored by a Symmetry-Recognized Nano-Confinement Effect
    Shengnan Wang, Di Yin, Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry Letters 2012, 3, 2154-2158. [DOI] [PDF]
  1. Graphene thickness control via gas-phase dynamics in chemical vapor deposition
    Zhancheng Li, Wenhua Zhang, Xiaodong Fan, Ping Wu, Changgan Zeng,* Zhenyu Li,* Xiaofang Zhai,* Jinlong Yang, and Jianguo Hou
    The Journal of Physical Chemistry C 2012, 116, 10557-10562. [DOI] [PDF]
  1. A first-principles prediction of two-dimensional superconductivity in pristine B2C single layers
    Jun Dai, Zhenyu Li,* Jinlong Yang,* and Jinguo Hou
    Nanoscale 2012, 4, 3032-3035. [DOI] [PDF]
  1. Lattice Mismatch Induced Nonlinear Growth of Graphene
    Ping Wu, Huijun Jiang, Wenhua Zhang, Zhenyu Li,* Zhonghuai Hou,* and Jinlong Yang
    Journal of the American Chemical Society 2012, 134, 6045-6051. [DOI] [PDF]
  1. Why the Band Gap of Graphene is Tunable on Hexagonal Boron Nitride
    Erjun Kan,* Hao Ren, Fang Wu, Zhenyu Li,* Ruifeng Lu, Chuanyun Xiao, Kaiming Deng,* and Jinlong Yang
    Journal of Physical Chemistry C 2012, 116, 3142-3146. [DOI] [PDF]
  1. First-Principles Thermodynamics of Graphene Growth on Cu Surfaces
    Wenhua Zhang, Ping Wu, Zhenyu Li,* and Jinlong Yang
    Journal of Physical Chemistry C 2011, 115, 17782-17787. [DOI] [PDF]
  1. Density functional predictions of new silicon allotropes: Electronic properties and potential applications to Li-battery anode materials
    Fang Wu, Jun Dai, Erjun Kan,* and Zhenyu Li*
    Solid State Communications 2011, 151, 1228-1230. [DOI] [PDF]
  1. Structure of Graphene Oxide: Thermodynamics versus Kinetics
    Ning Lu, Di Yin, Zhenyu Li,* and Jinlong Yang
    Journal of Physical Chemistry C 2011, 115, 11991-11995. [DOI] [PDF]
  1. Low-Temperature Growth of Graphene by Chemical Vapor Deposition Using Solid and Liquid Carbon Sources
    Zhancheng Li, Ping Wu, Chenxi Wang, Xiaodong Fan, Wenhua Zhang, Xiaofang Zhai, Changgan Zeng,* Zhenyu Li,* Jinlong Yang, and Jianguo Hou
    ACS Nano 2011, 5, 3385-3390. [DOI] [PDF]
  1. Boron K4 crystal: a stable chiral three-dimensional sp2 network
    Jun Dai, Zhenyu Li,* and Jinlong Yang*
    Physical Chemistry Chemical Physics 2010, 12, 12420-12422. [DOI] [PDF]
  1. Coalescence of carbon atoms on Cu (111) surface: Emergence of a stable bridging-metal structure motif
    Ping Wu, Wenhua Zhang, Zhenyu Li,* Jinlong Yang, and Jian Guo Hou
    Journal of Chemical Physics 2010, 133, 071101-4. [DOI] [PDF]
  1. First principles nuclear magnetic resonance signatures of graphene oxide
    Ning Lu, Ying Huang, Hai-Bei Li, Zhenyu Li,* and Jinlong Yang
    Journal of Chemical Physics 2010, 133, 034502-7. [DOI] [PDF]
  1. Single-Molecule Chemistry of Metal Phthalocyanine on Noble Metal Surfaces
    Zhenyu Li, Bin Li, Jinlong Yang,* and Jian Guo Hou*
    Accounts of Chemical Research 2010, 43, 954-962. [DOI] [PDF]
  1. Single-stranded DNA Adsorption on Chiral Molecule Coated Au Surface: A Molecular Dynamics Study
    Haiqing Liang, Zhenyu Li,* and Jinlong Yang*
    Physical Chemistry Chemical Physics 2010, 12, 4431-4434. [DOI] [PDF]
  1. Oxidation States of Graphene: Insights from Computational Spectroscopy
    Wenhua Zhang, Vincenzo Carravetta, Zhenyu Li,* Yi Luo,* and Jinlong Yang
    Journal of Chemical Physics 2009, 131, 244505-6. [DOI] [PDF]
  1. Electron Transport in Butane Molecular Wires with Different Anchoring Groups Containing N, S, and P: A First Principles Study
    X. Y. Feng, Zhenyu Li,* and Jinlong Yang*
    Journal of Physical Chemistry C 2009, 113, 21911-21914. [DOI] [PDF]
  1. Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane
    Ning Lu, Zhenyu Li,* and Jinlong Yang
    Journal of Physical Chemistry C 2009, 113, 16741-16746. [DOI] [PDF]
  1. How Graphene Is Cut upon Oxidation
    Zhenyu Li,* Wenhua Zhang, Yi Luo, Jinlong Yang,* and Jian Guo Hou
    Journal of the American Chemical Society 2009, 131, 6320-6321. [DOI] [PDF]
  1. A first-principles study on the electronic structure of one-dimensional [TM(Bz)] polymer (TM= Y, Zr, Nb, Mo, and Tc)
    Fang Wu, Richard Tjornhammar, Er-jun Kan, and Zhenyu Li*
    Frontiers of Physics in China 2009, 4, 403-407. [DOI] [PDF]
  1. A density functional study on cationic AunCum+ clusters and their monocarbonyls
    Yu Zhao, Zhenyu Li,* and Jinlong Yang
    Physical Chemistry Chemical Physics 2009, 11, 2329-2334. [DOI] [PDF]
  1. Protonation effects on electron transport through diblock molecular junctions: A theoretical study
    Zhenyu Li, Jing Huang, Qunxiang Li, and Jinlong Yang*
    Science in China Series B: Chemistry 2008, 51, 1159-1165. [DOI] [PDF]
  1. Probing Electron Correlations in Molecules by Two-Dimensional Coherent Optical Spectroscopy
    Zhenyu Li, Darius Abramavicius, and Shaul Mukamel*
    Journal of the American Chemical Society 2008, 130, 3509-3515. [DOI] [PDF]
  1. Geometry and Excitation Energy Fluctuations of NMA in Aqueous Solution with CHARMM, AMBER, OPLS, and GROMOS Force Fields: Implications for Protein Ultraviolet Spectra Simulation
    Zhenyu Li, Haibo Yu, Wei Zhuang, and Shaul Mukamel
    Chemical Physics Letters 2008, 452, 78-83. [DOI] [PDF]
  1. First-Principles Simulation of Amide and Aromatic Side Chain Ultraviolet Spectroscopy of a Cyclic Dipeptide
    Zhenyu Li and Shaul Mukamel*
    Journal of Physical Chemistry A 2007, 111, 11579-11583. [DOI] [PDF]
  1. Nature of well-defined conductance of amine-anchored molecular junctions: Density functional calculations
    Zhenyu Li and D. S. Kosov
    Physical Review B 2007, 76, 35415-7. [DOI] [PDF]
  1. Two Dimensional Electronic Correlation Spectroscopy of the npi* and pipi* Protein Backbone Transitions: A Simulation Study
    Zhenyu Li, Darius Abramavicius, Wei Zhuang, and Shaul Mukamel*
    Chemical Physics 2007, 341, 29-36. [DOI] [PDF]
  1. Orbital interaction mechanisms of conductance enhancement and rectification by dithiocarboxylate anchoring group
    Zhenyu Li and D. S. Kosov*
    Journal of Physical Chemistry B 2006, 110, 19116-19120. [DOI] [PDF]
  1. Dithiocarbamate Anchoring in Molecular Wire Junctions: A First Principles Study
    Zhenyu Li and D. S. Kosov*
    Journal of Physical Chemistry B 2006, 110, 9893-9898. [DOI] [PDF]
  1. First-principles calculations of conductance within a plane wave basis set via non-orthogonal Wannier-type atomic orbitals
    Zhenyu Li and D. S. Kosov
    Journal of Physics: Condensed Matter 2006, 18, 1347-1358. [DOI] [PDF]
  1. Recent Progresses in Density Functional Theory and Its Numerical Methods
    Zhenyu Li, Wei He, and Jinlong Yang*
    Progress in Chemistry 2005, 17, 192-202. [PDF]
  1. Geometrical, electronic, and magnetic properties of Na0.5CoO2 from first principles
    Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Physical Review B 2005, 71, 24502-8. [DOI] [PDF]
  1. Is Mayenite without Clathrated Oxygen an Inorganic Electride?
    Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Angewandte Chemie International Edition 2004, 43, 6479-6482. [DOI] [PDF]
  1. First-principles lattice dynamics of NaCoO2
    Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Physical Review B 2004, 70, 144518-6. [DOI] [PDF]
  1. A first-principles study on quasi-1D alkali metal chains within zeolite
    Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Journal of Chemical Physics 2004, 120, 9725-9728. [DOI] [PDF]
  1. Inorganic Electride
    Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Chemistry - A European Journal 2004, 10, 1592-1596. [DOI] [PDF]
  1. Inorganic Electride: Theoretical Study on Structural and Electronic Properties
    Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Journal of the American Chemical Society 2003, 125, 6050-6051. [DOI] [PDF]
  1. Hybrid density-functional study of SF5CF3
    Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Chemical Physics Letters 2002, 359, 321-325. [DOI] [PDF]
  1. First-principles study of MgB2(0001) surfaces
    Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Physical Review B 2002, 65, 100507-100510(R). [DOI] [PDF]

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