Publications in Peer Reviewed SCI Journals

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  1. Dominant Kinetic Pathways of Graphene Growth in Chemical Vapor Deposition: The Role of Hydrogen
    Pai Li, Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry C 2017, accepted. [DOI]
  1. Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering
    Ruiqi Zhang, Zhenyu Li,* and Jinlong Yang*
    The Journal of Physical Chemistry Letters 2017, 8, 4347-4353. [DOI] [PDF] [Free Full Text Access]
  1. A Kinetic Pathway towards High-Density Ordered N Doping of Epitaxial Graphene on Cu(111) Using C5NCl5 Precursors
    Ping Cui, Jin-Ho Choi, Changgan Zeng, Zhenyu Li,* Jinlong Yang, and Zhenyu Zhang*
    Journal of the American Chemical Society 2017, 139, 7196-7202. [DOI] [PDF] [Free Full Text Access]
  1. Growth of Quasi-Free-Standing Single-Layer Blue Phosphorus on Tellurium Monolayer Functionalized Au(111)
    Chengding Gu, Songtao Zhao, Jia Lin Zhang, Shuo Sun, Kaidi Yuan, Zehua Hu, Cheng Han, Zhirui Ma, Li Wang, Fengwei Huo, Wei Huang, Zhenyu Li,* and Wei Chen*
    ACS Nano 2017, 11, 4943-4949. [DOI] [PDF] [Free Full Text Access]
  1. Phosphorus Nanostripe Arrays on Cu(110): A Case Study to Understand the Substrate Effect on the Phosphorus thin Film Growth
    Jia Lin Zhang, Songtao Zhao, Shuo Sun, Tianchao Niu, Xiong Zhou, Cheng Ding Gu, Cheng Han, Kai Di Yuan, Rui Guo, Li Wang, Zhenyu Li,* and Wei Chen*
    Advanced Materials Interfaces 2017, 4, 1601167-6. [DOI] [PDF]
  1. Water on silicene: A hydrogen bond-autocatalyzed physisorption-chemisorption-dissociation transition
    Wei Hu,* Zhenyu Li, and Jinlong Yang*
    Nano Research 2017, 10, 2223–2233. [DOI] [PDF]
  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] [Free Full Text Access]
  1. LT-STM Investigation of the Self-Assembled F16CuPc-Corannulene Binary System on Ag(111) and Graphite Surfaces
    Rui Guo,Jialin Zhang, Songtao Zhao, Xiaojiang Yu, Shu Zhong, Shuo Sun, Zhenyu Li, and Wei Chen*
    Acta Physico-Chimica Sinica 2017, 33, 627-632. [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] [Free Full Text Access]
  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] [Free Full Text Access]
  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] [Free Full Text Access] [Highlighted on the Cover]
  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] [Free Full Text Access]
  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] [Highlighted on the Back Cover]
  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] [Invited Review]
  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. Distinct molecule adsorption behaviors on warped nanographene C80H30: A theoretical study
    Yafei Dai, Zhenyu Li, and Jinlong Yang*
    Carbon 2016, 100, 428-434. [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] [Free Full Text Access]
  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] [Invited Review for Special Issue]
  1. Ratio-Controlled Synthesis of CuNi Octahedra and Nanocubes with Enhanced Catalytic Activity
    Menglin Wang, Liangbing Wang, Hongliang Li, Wenpeng Du, Munir Ullah Khan, Songtao Zhao, Chao Ma, Zhenyu Li, and Jie Zeng*
    Journal of the American Chemical Society 2015, 137, 14027-14030. [DOI] [PDF] [Free Full Text Access]
  1. Proposal of a general scheme to obtain room-temperature spin polarization in asymmetric antiferromagnetic semiconductors
    Xingxing Li, Xiaojun Wu, Zhenyu Li, and Jinlong Yang*
    Physical Review B 2015, 92, 125202-7. [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. A Density Functional Study of the Nonlinear Optical Properties of Edge-Functionalized Nonplanar Nanographenes
    Yafei Dai, Zhenyu Li, and Jinlong Yang*
    ChemPhysChem 2015, 16, 2783-2788. [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] [Free Full Text Access]
  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] [Free Full Text Access]
  1. HONPAS: A linear scaling open-source solution for large system simulations
    Xinming Qin, Honghui Shang, Hongjun Xiang, Zhenyu Li, and Jinlong Yang*
    International Journal of Quantum Chemistry 2015, 115, 647-655. [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. A First-Principles Study of Gas Adsorption on Germanene
    Wenqi Xia, Wei Hu, Zhenyu Li, and Jinlong Yang*
    Physical Chemistry Chemical Physics 2014, 16, 22495–22498. [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] [Free Full Text Access]
  1. Methanol-Selective Oxidation Pathways on Au Surfaces: A First-Principles Study
    Lei Wang, Chaozheng He, Wenhua Zhang,* Zhenyu Li, and Jinlong Yang*
    The Journal of Physical Chemistry C 2014, 118, 17511–17520. [DOI] [PDF] [Free Full Text Access]
  1. Remarkable chemical adsorption of manganese-doped titanate for direct carbon dioxide electrolysis
    Wentao Qi, Yun Gan, Di Yin, Zhenyu Li, Guojian Wu, Kui Xie*, and Yucheng Wu*
    Journal of Materials Chemistry A 2014, 2, 6904-6915. [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] [Highlighted on the Inside Front Cover]
  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] [Free Full Text Access]
  1. Silicene as a highly sensitive molecule sensor for NH3, NO and NO2
    Wei Hu, Nan Xia, Xiaojun Wu, Zhenyu Li, and Jinlong Yang*
    Physical Chemistry Chemical Physics 2014, 16, 6957-6962. [DOI] [PDF]
  1. Density Functional Study of Nonlinear Optical Properties of Grossly Warped Nanographene C80H30
    Yafei Dai, Zhenyu Li, and Jinlong Yang*
    The Journal of Physical Chemistry C 2014, 118, 3313-3318. [DOI] [PDF] [Free Full Text Access]
  1. Proposed Photosynthesis Method for Producing Hydrogen from Dissociated Water Molecules Using Incident Near-Infrared Light
    Xingxing Li, Zhenyu Li, and Jinlong Yang*
    Physical Review Letters 2014, 112, 018301-5. [DOI] [PDF]
  1. Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite
    Wei Hu, Zhenyu Li, and Jinlong Yang*
    Journal of Chemical Physics 2013, 139, 154704-5. [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. Diffusion and desorption of oxygen atoms on graphene
    Yafei Dai, Shuang Ni, Zhenyu Li, and Jinlong Yang*
    Journal of Physics: Condensed Matter 2013, 25, 405301-6. [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. Helium separation via porous silicene based ultimate membrane
    Wei Hu, Xiaojun Wu, Zhenyu Li, and Jinlong Yang*
    Nanoscale 2013, 5, 9062-9066. [DOI] [PDF]
  1. Surface and size effects on the charge state of NV center in nanodiamonds
    Wei Hu, Zhenyu Li, and Jinlong Yang*
    Computational and Theoretical Chemistry 2013, 1021, 49-53. [DOI] [PDF]
  1. Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures
    Wei Hu, Zhenyu Li, and Jinlong Yang*
    Journal of Chemical Physics 2013, 138, 124706-5. [DOI] [PDF]
  1. Porous silicene as a hydrogen purification membrane
    Wei Hu, Xiaojun Wu, Zhenyu Li, and Jinlong Yang*
    Physical Chemistry Chemical Physics 2013, 15, 5753-5757. [DOI] [PDF]
  1. Diamond as an inert substrate of graphene
    Wei Hu, Zhenyu Li, and Jinlong Yang*
    Journal of Chemical Physics 2013, 138, 054701-4. [DOI] [PDF]
  1. Nondecaying long range effect of surface decoration on the charge state of NV center in diamond
    Wei Hu, Zhenyu Li, Jinlong Yang,* and Jianguo Hou
    Journal of Chemical Physics 2013, 138, 034702-4. [DOI] [PDF]
  1. Hydrogenated bilayer wurtzite SiC nanofilms: a two-dimensional bipolar magnetic semiconductor material
    Long Yuan, Zhenyu Li, and Jinlong Yang*
    Physical Chemistry Chemical Physics 2013, 15, 497-503. [DOI] [PDF]
  1. Scanning Tunneling Microscopy and Density Functional Theory Combined Studies of Rutile TiO2(110) Surface Chemistry: Watch Surface Processes at the Atomic Scale
    Wenhua Zhang, Zhenyu Li, Bing Wang, and Jinlong Yang*
    International Journal of Quantum Chemistry 2013, 113, 89-95. [DOI] [PDF]
  1. Bipolar magnetic semiconductors: a new class of spintronics materials
    Xingxing Li, Xiaojun Wu, Zhenyu Li, Jinlong Yang,* and J. G. Hou
    Nanoscale 2012, 4, 5680-5685. [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] [Free Full Text Access]
  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] [Free Full Text Access]
  1. Diamondization of Chemically Functionalized Graphene and Graphene-BN Bilayers
    Long Yuan, Zhenyu Li, Jinlong Yang,* and Jian Guo Hou
    Physical Chemistry Chemical Physics 2012, 14, 8179-8184. [DOI] [PDF] [Erratum]
  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] [Free Full Text Access]
  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] [Free Full Text Access]
  1. Ordered semiconducting nitrogen-graphene alloys
    H. J. Xiang, B. Huang, Zhenyu Li, S.-H. Wei, Jinlong Yang, and X. G. Gong
    Physical Review X 2012, 2, 011003-7. [DOI] [PDF]
  1. Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping
    Shuang Ni, Zhenyu Li,and Jinlong Yang*
    Nanoscale 2012, 4, 1184-1189. [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] [Free Full Text Access]
  1. Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening
    Honghui Shang, Zhenyu Li,and Jinlong Yang*
    Journal of Chemical Physics 2011, 135, 034110-7. [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. Are Azafullerene Encapsulated Single-Walled Carbon Nanotubes n-Type Semiconductors?
    Shuang Ni, Wei He, Zhenyu Li,and Jinlong Yang*
    Journal of Physical Chemistry C 2011, 115, 12760-12762. [DOI] [PDF] [Free Full Text Access]
  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] [Free Full Text Access]
  1. Scanning Tunneling Spectroscopy of Metal Phthalocyanines on a Au(111) Surface with a Ni Tip
    Zhichun Jia, Zhen-Peng Hu, Aidi Zhao, Zhenyu Li, and Bin Li*
    Chinese Physics Letters 2011, 28, 076802. [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] [Free Full Text Access]
  1. STM Studies of Single Molecules: Molecular Orbital Aspect
    Bin Li, Zhenyu Li, Jinlong Yang,* and J. G. Hou*
    Chemical Communications 2011, 47, 2747-2762. [DOI] [PDF]
  1. Nearly Free Electron States in Graphane Nanoribbon Superlattice
    Qiaohong Liu, Zhenyu Li, and Jinlong Yang*
    Chinese Journal of Chemical Physics 2011,24, 22-24. [DOI] [PDF]
  1. First-principles investigation of the electronic and magnetic properties of PbMn(SO4)2
    Fang Wu,* Erjun Kan, and Zhenyu Li
    Frontiers of Physics in China 2011,6, 96-99. [DOI] [PDF]
  1. Linear scaling electronic structure calculations with numerical atomic basis set
    Honghui Shang, Hongjun Xiang, Zhenyu Li, and Jinlong Yang*
    International Reviews in Physical Chemistry 2010, 29, 665-691. [DOI] [PDF]
  1. Site-specific photocatalytic splitting of methanol on TiO2(110)
    Chuanyao Zhou, Zefeng Ren, Shijing Tan, Zhibo Ma, Xinchun Mao, Dongxu Dai, Hongjun Fan,* Xueming Yang,* Jerry LaRue, Russell Cooper, Alec M. Wodtke, Zhuo Wang, Zhenyu Li, Bing Wang,* Jinlong Yang and Jianguo Hou
    Chemical Science 2010, 1, 575-580. [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. Discriminating early stage Abeta42 monomer structures using chirality-induced 2DIR spectroscopy: a simulation study
    Wei Zhuang,* Nikolaos Sgourakis, Zhenyu Li, Angel Garcia, Shaul Mukamel*
    Proceedings of the National Academy of Sciences of the United States of America 2010, 107, 15687-15692. [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] [Top 20 Most Downloaded (Aug. 2010)]
  1. Electron-phonon Coupling in Gallium-Doped Germanium
    Jun Dai, Zhenyu Li, and Jinlong Yang*
    Chinese Physics Letters 2010, 27, 086102-3. [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] [Free Full Text Access]
  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. Implementation of Exact Exchange with Numerical Atomic Orbitals
    Honghui Shang, Zhenyu Li, and Jinlong Yang*
    Journal of Physical Chemistry A 2010, 114, 1039-1043. [DOI] [PDF] [Free Full Text Access]
  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] [Free Full Text Access]
  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] [Free Full Text Access] [Highlighted in the virtual special issue on graphene]
  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] [Free Full Text Access] [Highlighted by Nature China] [ESI Highly Cited Paper (2012)]
  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] [Invited Article for a Special Issue]
  1. First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface
    Wenhua Zhang, Zhenyu Li, Yi Luo, and Jinlong Yang*
    Journal of Physical Chemistry C 2009, 113, 8302-8305. [DOI] [PDF] [Free Full Text Access]
  1. First Principles Study on FeAs Single Layers
    Jun Dai, Zhenyu Li, and Jinlong Yang*
    Chinese Journal of Chemical Physics 2009, 22, 139-142. [DOI] [PDF]
  1. Density functional study on mechanism of CO oxidation with activated water on O/Au (111) surface
    Wenhua Zhang, Zhenyu Li, Yi Luo, and Jinlong Yang*
    Chinese Science Bulletin 2009, 54, 1973-1977. [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. Rectifying Effect in Polar Conjugated Molecular Junctions: A First-Principles Study
    Jing Huang, Qunxiang Li,* Zhenyu Li, and Jinlong Yang*
    Journal of Nanoscience and Nanotechnology 2009, 9, 774-778. [DOI] [PDF]
  1. Magnetism in graphene systems
    Erjun Kan, Zhenyu Li, and Jinlong Yang*
    NANO 2008, 3, 433-442. [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. Electronic structures of SiC nanoribbons
    Lian Sun, Yafei Li, Zhenyu Li, Qunxiang Li, Zhen Zhou, Zhongfang Chen, Jinlong Yang,* and J. G. Hou
    Journal of Chemical Physics, 2008, 129, 174114-4. [DOI] [PDF]
  1. A first-principles study of NO adsorption and oxidation on Au(111) surface
    Wenhua Zhang, Zhenyu Li, Yi Luo, and Jinlong Yang*
    Journal of Chemical Physics 2008, 129, 134708-5. [DOI] [PDF]
  1. Detecting a Molecule-Surface Hybrid State by an Fe-Coated Tip with a Non-s-Like Orbital
    Zhenpeng Hu, Lan Chen, Aidi Zhao, Zhenyu Li, Bing Wang, Jinlong Yang,* and J. G. Hou*
    Journal of Physical Chemistry C 2008, 112, 15603-15606. [DOI] [PDF]
  1. Half-metallicity in hybrid BCN nanoribbons
    Er-Jun Kan, Xiaojun Wu, Zhenyu Li, X. C. Zeng, Jinlong Yang,* and J. G. Hou
    Journal of Chemical Physics 2008, 129, 084712-5. [DOI] [PDF]
  1. Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field
    Wei He, Zhenyu Li, Jinlong Yang,* and J. G. Hou
    Journal of Chemical Physics 2008, 129, 024710-7. [DOI] [PDF]
  1. Electronic structures of defective BN nanotubes under transverse electric fields
    Shuanglin Hu, Zhenyu Li, Xiao Cheng Zeng, and Jinlong Yang*
    Journal of Physical Chemistry C 2008, 112, 8424-8428. [DOI] [PDF]
  1. Oxygen adsorption on Zr(0001) surfaces: Density functional calculations and a multiple-layer adsorption model
    Fu-He Wang,* Shi-Yu Liu, Jia-Xiang Shang, Yun-Song Zhou, Zhenyu Li, Jinlong Yang
    Surface Science 2008, 602, 2212-2216. [DOI] [PDF]
  1. A first principles study on organic molecules encapsulated BN nanotubes
    Wei He, Zhenyu Li, Jinlong Yang,* and J. G. Hou
    Journal of Chemical Physics 2008, 128, 164701-5. [DOI] [PDF]
  1. Half-Metallicity in Edge-Modified Zigzag Graphene Nanoribbons
    Er-Jun Kan, Zhenyu Li, Jinlong Yang,* and J. G. Hou
    Journal of the American Chemical Society 2008, 130, 4224-4225. [DOI] [PDF] [Highlighted in JACS Select Issue 3] [ESI Highly Cited Paper (2012)]
  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. Will zigzag graphene nanoribbon turn to half metal under electric field?
    Er-Jun Kan, Zhenyu Li, Jinlong Yang,* and J. G. Hou
    Applied Physics Letters 2007, 91, 243116-3. [DOI] [PDF] [ESI Highly Cited Paper (2012)]
  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. Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
    H. J. Xiang, Zhenyu Li, W. Z. Liang, Jinlong Yang,* J. G. Hou, and Qingshi Zhu
    Journal of Chemical Physics 2006, 124, 234108-4. [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. Self-similarity of single-channel transmission for electron transport in nanowires
    M. F. Gelin,* Zhenyu Li, and D. S. Kosov*
    Journal of Chemical Physics 2006, 124, 104703-104707. [DOI] [PDF]
  1. Charge and spin ordering in Na0.5CoO2 from the hybrid density functional study
    Zhaoying Chen, H. J. Xiang, Zhenyu Li, and Jinlong Yang*
    Journal of Theoretical and Computationall Chemistry 2006, 5, 515-522. [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. Electron-phonon coupling in a boron-doped diamond superconductor
    H.J. Xiang, Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Physical Review B 2004, 70, 212504-4. [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. Theoretical study of nitric oxide adsorption on Au clusters
    Xunlei Ding, Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Journal of Chemical Physics 2004, 121, 2558-2562. [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. Adsorption energies of molecular oxygen on Au clusters
    Xunlei Ding, Zhenyu Li, Jinlong Yang,* J.G. Hou, and Qingshi Zhu
    Journal of Chemical Physics 2004, 120, 9594-9600. [DOI] [PDF]
  1. Disorder and suppression of quantum confinement effects in Pd nanoparticles
    J. G. Hou,* Bing Wang, Jinlong Yang,* Kedong Wang, Wei Lu, Zhenyu Li, Haiqian Wang, D. M. Chen, and Qingshi Zhu
    Physical Review Letters 2003, 90, 246803-246806. [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. Effects of discrete energy levels on single-electron tunneling in coupled metal particles
    Bing Wang,* Kedong Wang, Wei Lu, Haiqian Wang, Zhenyu Li, Jinlong Yang, and J. G. Hou*
    Applied Physics Letters 2003, 82, 3767-3769. [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]
  1. A first-principles study on the electronic structure of the first transition metal phthalocyanines
    Qunxiang Li, Jinlong Yang, Zhenyu Li, J. G. Hou, and Qingshi Zhu
    Acta Physica Sinica-Chinese Edition 2001, 50, 1877-1883. [PDF]