Publications in Peer Reviewed SCI Journals

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  1. Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures
    Hao Yuan and Zhenyu Li*
    Frontiers of Physics 2018, 13, 138103-9. [DOI] [Invited Article for a Special Issue]
  1. A Molecular Dynamics Study of Carbon Dimerization on Cu(111) Surface with Optimized DFTB Parameters
    Di Yin, Zongyang Qiu, Pai Li, and Zhenyu Li*
    Acta Physico-Chimica Sinca 2018, accepted. [DOI] [Invited Article for a Special Issue]
  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, 121, 25949-25955. [DOI] [PDF] [ACS AuthorChoice Open Access]
  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, Shengnan Wang, 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, 076802-4. [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 in 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 Boron Nitride 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 boron nitride 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 Computational 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 channels
    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]