Main Publications

Publons | Invited Talks | Book Chapters | Full Publications | PDFs

  1. Computational Design of Inorganic Solid-State Electrolyte Materials for Lithium-Ion Batteries
    Jiale Ma and Zhenyu Li*
    Accounts of Materials Research 2024, accepted. [DOI]
  1. Transient Photoinduced Pb2+ Disproportionation for Exciton Self-Trapping and Broadband Emission in Low-Dimensional Lead Halide Perovskites
    Yao Zhang, Leilei Zhu, Zhaoxia Yang, Weijian Tao, Zeng Chen, Tianjing Li, Haixin Lei, Congzhou Li, Lin Wang, Wenming Tian, Zhenyu Li,* Honghui Shang*, and Haiming Zhu*
    Journal of the American Chemical Society 2024, 146, 7831-7838. [DOI]
  1. Perturbative variational quantum algorithms for material simulations
    Jie Liu,* Zhenyu Li,* and Jinlong Yang*
    Electronic Structure 2024, 6, 015007. [DOI]
  1. Coverage- and Temperature-Dependent Adsorption of Phenol on the ZnO(10-10) Surface
    Dandan Zhou, Youxi Wang, Dan Wang, Qingqing Wang, Xiaolin Tan, Zhenyu Li,* and Xiang Shao*
    The Journal of Physical Chemistry C 2024, 128, 1685-1693. [DOI]
  1. First-principles investigation of photovoltaic material based on lanthanide metals
    Aigerim Omirzak, Youxi Wang, Xinbo Ma, and Zhenyu Li*
    Computational Materials Science 2024, 233, 112773. [DOI]
  1. Design of High-Performance Photovoltaic Materials via Codoping of Cs2AgPdX5 (X = Cl, Br)
    Wenkang Su and Zhenyu Li*
    The Journal of Physical Chemistry C 2023, 127, 24523-24531. [DOI]
  1. First-Principles Analysis of the Raman Spectra of 2D Material YbOCl
    Leilei Zhu, Xiongzhi Zeng, Honghui Shang,* and Zhenyu Li*
    The Journal of Physical Chemistry C 2023, 127,23359-23369. [DOI]
  1. Quantum Neural Network Inspired Hardware Adaptable Ansatz for Efficient Quantum Simulation of Chemical Systems
    Xiongzhi Zeng, Yi Fan, Jie Liu, Zhenyu Li,* and Jinlong Yang
    Journal of Chemical Theory and Computation 2023, 19, 8587-8597. [DOI]
  1. Intrinsic defects in B-site columnar-ordered halide double perovskites Cs2AgPdBr5
    Wenjun Chu, Xinbo Ma, and Zhenyu Li*
    Physical Chemistry Chemical Physics 2023, 25, 33169-33174. [DOI]
  1. Ideal Vacuum-Based Efficient and High-Throughput Computational Screening of Type II Heterojunctions
    Ling Hua and Zhenyu Li*
    ACS Applied Materials & Interfaces 2023, 15, 57760-57768. [DOI]
  1. Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation
    Juntao Lai, Yi Fan, Qiang Fu,* Zhenyu Li,* and Jinlong Yang*
    The Journal of Chemical Physics 2023, 159, 114113. [DOI]
  1. Quantum Circuit Matrix Product State Ansatz for Large-Scale Simulations of Molecules
    Yi Fan, Jie Liu, Zhenyu Li,* and Jinlong Yang
    Journal of Chemical Theory and Computation 2023, 19, 5407–5417. [DOI]
  1. A LaCl3-based lithium superionic conductor compatible with lithium metal
    Yi-Chen Yin, Jing-Tian Yang, Jin-Da Luo, Gong-Xun Lu, Zhongyuan Huang, Jian-Ping Wang, Pai Li, Feng Li, Ye-Chao Wu, Te Tian, Yu-Feng Meng, Hong-Sheng Mo, Yong-Hui Song, Jun-Nan Yang, Li-Zhe Feng, Tao Ma, Wen Wen, Ke Gong, Lin-Jun Wang, Huan-Xin Ju, Yinguo Xiao, Zhenyu Li,* Xinyong Tao,* and Hong-Bin Yao*
    Nature 2023, 616, 77-83. [DOI]
  1. Metal-organic frameworks for nanoconfinement of chlorine in rechargeable lithium-chlorine batteries
    Yan Xu, Long Jiao, Jiale Ma, Pan Zhang, Yongfu Tang, Lingmei Liu, Ying Liu, Honghe Ding, Jifei Sun, Mingming Wang, Zhenyu Li,* Hai-Long Jiang,* and Wei Chen*
    Joule 2023, 7, 515–528. [DOI]
  1. Predict Ionization Energy of Molecules Using Conventional and Graph-Based Machine Learning Models
    Yufeng Liu and Zhenyu Li*
    Journal of Chemical Information and Modeling 2023, 63, 806–814. [DOI]
  1. Atomic-scale study clarifying the role of space-charge layers in a Li-ion-conducting solid electrolyte
    Zhenqi Gu, Jiale Ma, Feng Zhu, Ting Liu, Kai Wang, Ce-Wen Nan, Zhenyu Li,* and Cheng Ma*
    Nature Communications 2023, 14, 1632. [DOI]
  1. Increasing the Efficiency of Photocatalytic Water Splitting via Introducing Intermediate Bands
    Xinbo Ma, Wenjun Chu, Youxi Wang, Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry Letters 2023, 14, 779–784. [DOI]
  1. Anode-Free Aluminum Electrode with Ultralong Cycle Life and High Coulombic Efficiency Exceeding 99.92% Enabled by a Lattice-Matching Layer
    Yahan Meng, Jiazhi Wang, Mingming Wang, Qia Peng, Zehui Xie, Zhengxin Zhu, Zaichun Liu, Weiping Wang, Kai Zhang, Hongxu Liu, Yirui Ma, Zhenyu Li,* and Wei Chen*
    Advanced Energy Materials 2023, 13, 2301322. [DOI]
  1. High-Capacity Zinc Anode with 96% Utilization Rate Enabled by Solvation Structure Design
    Mingming Wang, Jiale Ma, Yahan Meng, Jifei Sun, Yuan Yuan, Mingyan Chuai, Na Chen, Yan Xu, Xinhua Zheng, Zhenyu Li,* and Wei Chen*
    Angewandte Chemie International Edition 2023, 62, e202214966. [DOI]
  1. Non-trivial Contribution of Carbon Hybridization in Carbon-based Substrates to Electrocatalytic Activities in Li-S Batteries
    Jiawen Zhu, Jiaqi Cao, Guolei Cai, Jing Zhang, Wei Zhang, Shuai Xie, Jinxi Wang, Hongchang Jin, Junjie Xu, Xianghua Kong, Song Jin,* Zhenyu Li,* and Hengxing Ji*
    Angewandte Chemie International Edition 2023, 62, e202214351. [DOI]
  1. Coordinating zincophilic sites and a solvation shell for a dendrite-free Zn anode under the synergistic effects of polyacrylonitrile and dimethyl sulfoxide
    Zhenjie Liu, Jiale Ma, Xiangjian Liu, Haiyang Wu, Dianlun Wu, Bin Chen, Peng Huang, Yang Huang,* Lei Wang, Zhenyu Li,* and Shulei Chou*
    Chemical Science 2023, 14, 2114–2122. [DOI]
  1. Q2Chemistry: A quantum computation platform for quantum chemistry
    Yi Fan, Jie Liu, Xiongzhi Zeng, Zhiqian Xu, Honghui Shang, Zhenyu Li* , and Jinlong Yang
    JUSTC 2022, 52(12), 2. [DOI]
  1. Ni-Based Janus Pentagonal Monolayers as Promising Water-Splitting Photocatalysts
    Youxi Wang, Xinbo Ma, Hao Yuan, and Zhenyu Li*
    The Journal of Physical Chemistry C 2022, 126, 20354–20363. [DOI]
  1. Adsorption structures of catechol on the ZnO(10-10) surface
    Dandan Zhou, Youxi Wang, Yuniu Sun, Jiefu Zhang, Dan Wang, Zhenyu Li* , Xiang Shao*
    Applied Surface Science 2023, 610, 155504. [DOI]
  1. Mechanisms of Reactions between HOI and HY (Y = Cl, Br, I) on a Water Nanodroplet Surface
    Bo Tang and Zhenyu Li*
    The Journal of Physical Chemistry A 2022, 126, 8028-8036. [DOI]
  1. Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories
    Jie Liu, Zhenyu Li,* and Jinlong Yang*
    Journal of Chemical Theory and Computation 2022, 18, 4795–4805. [DOI]
  1. New Crowding States of Ionic Liquid Induced by Configuration Change of Ion Adsorption on Charged Electrode
    Jiale Ma, Songtao Zhao, and Zhenyu Li*
    Electrochimica Acta 2022, 425, 140692-7. [DOI]
  1. Nucleation of Water Clusters in Gas Phase: A Computational Study Based on Neural Network Potential and Enhanced Sampling
    Sen Xu, Liling Wu, and Zhenyu Li*
    Acta Chimica Sinica 2022, 80, 598–606. [DOI] [Invited Article for a Special Issue]
  1. Quantum algorithms for electronic structures: basis sets and boundary conditions
    Jie Liu, Yi Fan, Zhenyu Li,* and Jinlong Yang*
    Chemical Society Reviews 2022, 51, 3263–3279. [DOI] [Invited Review Article]
  1. Improving the Nitrogen Reduction Reaction Performance of MoS2 via a Synergetic Effect: A Density Functional Theory Study
    Lanlan Chen, Yanan Zhou, Yifei Rao, Mingxin Qin, Bingbing Gong, Wenhua Zhang*, and Zhenyu Li*
    The Journal of Physical Chemistry C 2022, 126, 9352-9360. [DOI]
  1. Electrochemistry of P−C Bonds in Phosphorus−Carbon Based Anode Materials
    Pai Li, Hongchang Jin, Guiming Zhong,* Hengxing Ji,* Zhenyu Li,* and Jinlong Yang
    ACS Applied Materials & Interfaces 2022, 14, 18506–18512. [DOI]
  1. Computational Characterization of Nanosystems
    Xiongzhi Zeng, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li,* and Jinlong Yang*
    Chinese Journal of Chemical Physics 2022, 35, 1–15. [DOI] [Invited Review Article]
  1. In situ TEM visualization of LiF nanosheet formation on the cathode-electrolyte interphase (CEI) in liquid-electrolyte lithium-ion batteries
    Qingyong Zhang, Jiale Ma, Liang Mei, Jun Liu, Zhenyu Li,* Ju Li,* and Zhiyuan Zeng*
    Matter 2022, 5, 1235–1250. [DOI]
  1. The Important Role of Optical Absorption in Determining the Efficiency of Intermediate Band Solar Cells and a Design Principle for Perovskite Doping
    Xinbo Ma and Zhenyu Li*
    The Journal of Physical Chemistry Letters 2022, 13, 2012–2018. [DOI]
  1. Schottky and Ohmic Contacts at α-Tellurene/2D Metal Interfaces
    Youxi Wang, Hao Yuan, Zhenyu Li,* and Jinlong Yang
    ACS Applied Electronic Materials 2022, 4, 1082–1088. [DOI]
  1. Unveiling the Atomic Structure and Growth Dynamics of One-Dimensional Water on ZnO(10–10)
    Yuniu Sun, Hong Shi, Hao Yuan, Zhe Li, Jiefu Zhang, Dandan Zhou, Zhenyu Li,* and Xiang Shao*
    The Journal of Physical Chemistry Letters 2022, 13, 1554–1562. [DOI]
  1. Tuning electrolyte solvation structures to enable stable aqueous Al/MnO2 battery
    Yan Xu, Jiale Ma, Taoli Jiang, Honghe Ding, Weiping Wang, Mingming Wang, Xinhua Zheng, Jifei Sun, Yuan Yuan, Mingyan Chuai, Na Chen, Zhenyu Li,* Hanlin Hu,* and Wei Chen*
    Energy Storage Materials 2022, 47, 113–121. [DOI]
  1. Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of CxHy on a Cu(111) Surface
    Pai Li, Xiongzhi Zeng, and Zhenyu Li*
    JACS Au 2022, 2, 443–452. [DOI]
  1. Toward Epitaxial Growth of Misorientation-Free Graphene on Cu(111) Foils
    Luzhao Sun, Buhang Chen, Wendong Wang, Yanglizhi Li, Xiongzhi Zeng, Haiyang Liu, Yu Liang, Zhenyong Zhao, Ali Cai, Rui Zhang, Yeshu Zhu, Yuechen Wang, Yuqing Song, Qingjie Ding, Xuan Gao, Hailin Peng, Zhenyu Li,* Li Lin,* and Zhongfan Liu*
    ACS Nano 2022, 16, 285–294. [DOI]
  1. Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe2 and WTe2 Based on Grand Canonical Potential Kinetics
    Jie Song, Soonho Kwon, Md Delowar Hossain, Sheng Chen, Zhenyu Li,* and William A. Goddard*
    ACS Applied Materials & Interfaces 2021, 13, 55611–55620. [DOI]
  1. Single Molecular Reaction of Water on a ZnO Surface
    Hong Shi, Hao Yuan, Yuniu Sun, Xinbo Ma, Zhe Li, Dandan Zhou, Zhenyu Li*, and Xiang Shao*
    Nano Letters 2021, 21, 9567–9572. [DOI]
  1. Reaction between a NO2 Dimer and Dissolved SO2: A New Mechanism for ONSO3- Formation and its Fate in Aerosol
    Bo Tang and Zhenyu Li*
    The Journal of Physical Chemistry A 2021, 125, 8468-8475. [DOI]
  1. Equation-of-Motion Theory to Calculate Accurate Band Structures with a Quantum Computer
    Yi Fan, Jie Liu, Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry Letters 2021, 12, 8833-8840. [DOI]
  1. Intrinsic Descriptors for Coordination Environment and Synergistic Effects of Metal and Environment in Single-Atom-Catalyzed Carbon Dioxide Electroreduction
    Hao Yuan and Zhenyu Li*
    The Journal of Physical Chemistry C 2021, 125, 18180-18186. [DOI] [Invited Article for Special Issue: Energy and Catalysis in China]
  1. The Mobility and Solvation Structure of a Hydroxyl Radical in a Water Nanodroplet: A Born-Oppenheimer Molecular Dynamics Study
    Mohammad Hassan Hadizadeh,# Lewen Yang,# Guoyong Fang, Zongyang Qiu, and Zhenyu Li*
    Physical Chemistry Chemical Physics 2021, 23, 14628-14635. [DOI]
  1. Efficient Direct Band Gap Photovoltaic Material Predicted Via Doping Double Perovskites Cs2AgBiX6 (X = Cl, Br)
    Xinbo Ma, Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry C 2021, 125, 10868-10875. [DOI]
  1. An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices
    Jie Liu, Zhenyu Li,* and Jinlong Yang*
    Journal of Chemical Physics 2021, 154, 244112-13. [DOI]
  1. Promoted H2 splitting on ZnO by pre-adsorbed formic acid
    Zhe Li,# Hao Yuan,# Yuniu Sun, Jiefu Zhang, Hong Shi, Dandan Zhou, Zhenyu Li,* and Xiang Shao*
    Journal of Catalysis 2021, 400, 212–217. [DOI]
  1. Atom by Atom Condensation of Sn Single Clusters within Gold−Phosphorus Metal−Inorganic Porous Networks
    Jia Lin Zhang,# Songtao Zhao,# Shuo Sun,# Wei Wang, Zhirui Ma, Xu Lian, Zhenyu Li,* and Wei Chen*
    The Journal of Physical Chemistry Letters 2021, 12, 745–751. [DOI]
  1. Blue Phosphorus Growth on Different Noble Metal Surfaces: From a 2D Alloy Network to an Extended Monolayer
    Songtao Zhao* and Zhenyu Li*
    The Journal of Physical Chemistry C 2021, 125, 675–679. [DOI]
  1. Simulating Periodic Systems on a Quantum Computer Using Molecular Orbitals
    Jie Liu, Lingyun Wan, Zhenyu Li,* and Jinlong Yang*
    Journal of Chemical Theory and Computation 2020, 16, 6904-6914. [DOI]
  1. Half-filled intermediate bands in doped inorganic perovskites for solar cells
    Xinbo Ma and Zhenyu Li*
    Physcial Chemistry Chemical Physics 2020, 22, 23804-23809. [DOI]
  1. On-Surface Synthesis of Nitrogen-Substituted Gold-Phosphorus Porous Network
    Jia Lin Zhang, Songtao Zhao, Shuo Sun, Xu Lian, Anton Tadich, Dong-Chen Qi, Chengding Gu, Zhirui Ma, Zhenyu Li,* and Wei Chen*
    Chemistry of Materials 2020, 32, 8561-8566. [DOI] [Free Full Text Access]
  1. Molecular Mechanisms and Atmospheric Implications of Criegee Intermediate−Alcohol Chemistry in the Gas Phase and Aqueous Surface Environments
    Bo Tang and Zhenyu Li*
    The Journal of Physical Chemistry A 2020, 124, 8585-8593. [DOI]
  1. One-Dimensional Magnetic Order Stabilized in Edge-Reconstructed MoS2 Nanoribbon via Bias Voltage
    Xiaohui Deng,* Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry Letters 2020, 11, 7531-7535. [DOI] [Free Full Text Access]
  1. Dissociative adsorption and linear organization of formic acid on ZnO(10−10) surface
    Zhe Li, Hao Yuan, Yuniu Sun, Jiefu Zhang, Zhenyu Li,* and Xiang Shao*
    Journal of Catalysis 2020, 390, 109-116. [DOI]
  1. Designing Kagome Lattice from Potassium Atoms on Phosphorus–Gold Surface Alloy
    Shuo Sun, Songtao Zhao, Yong Zheng Luo, Xingyu Gu, Xu Lian, Anton Tadich, Dong-Chen Qi, Zhirui Ma, Yue Zheng, Chengding Gu, Jia Lin Zhang*, Zhenyu Li,* and Wei Chen*
    Nano Letters 2020, 20, 5583-5589. [DOI] [Free Full Text Access]
  1. Theoretical Insights into the Thermodynamics and Kinetics of Graphene Growth on Copper Surfaces
    Pai Li and Zhenyu Li*
    The Journal of Physical Chemistry C 2020, 124, 16233-16247. [DOI] [Free Full Text Access] [Invited Feature Article]
  1. Single Faceted Two-Dimensional Mo2C Electrocatalyst for Highly Efficient Nitrogen Fixation
    Kun Ba, Ganlin Wang, Tong Ye, Xirui Wang, Yangye Sun, Hanqi Liu, Anqi Hu, Zhenyu Li,* and Zhengzong Sun*
    ACS Catalysis 2020, 10, 7864-7870. [DOI] [Free Full Text Access]
  1. Descriptor-Based Design Principle for Two-Dimensional Single-Atom Catalysts: Carbon Dioxide Electroreduction
    Hao Yuan, Zhenyu Li,* Xiao Cheng Zeng,* and Jinlong Yang
    The Journal of Physical Chemistry Letters 2020, 11, 3481-3487. [DOI]
  1. Steric Hindrance Effect in High-Temperature Reactions
    Xiongzhi Zeng, Zongyang Qiu, Pai Li, Zhenyu Li,* and Jinlong Yang
    CCS Chemistry 2020, 2, 460-467. [DOI]
  1. Platinum Doped Alkali Earth Metal Oxides as a Qubit Candidate
    Cuiqin Zhou, Zhenyu Li,* and Jinlong Yang
    Computational Materials Science 2020, 181, 109754-4. [DOI]
  1. Synthesis of Monolayer Blue Phosphorus Enabled by Silicon Intercalation
    Jia Lin Zhang, Songtao Zhao, Shuo Sun, Honghe Ding, Jun Hu, Yuliang Li, Qian Xu, Xiaojiang Yu, Mykola Telychko, Jie Su, Chengding Gu, Yue Zheng, Xu Lian, Zhirui Ma, Rui Guo, Jiong Lu, Zhe Sun, Junfa Zhu, Zhenyu Li,* and Wei Chen*
    ACS Nano 2020, 14, 3687-3695. [DOI] [Free Full Text Access]
  1. Structure of Blue Phosphorus Grown on Au(111) Surface Revisited
    Songtao Zhao, Jia Lin Zhang, Wei Chen, and Zhenyu Li*
    The Journal of Physical Chemistry C 2020, 124, 2024-2029. [DOI] [Free Full Text Access]
  1. Boosting ionic conductivity in antiperovskite Li3OCl via defect engineering: Interstitial versus vacancy
    Pai Li, Fiaz Hussain, Ping Cui, Zhenyu Li,* and Jinlong Yang
    Physical Review Materials 2019, 3, 115402. [DOI]
  1. Theoretical Insights into Li-Ion Transport in LiTa2PO8
    Fiaz Hussain, Pai Li, and Zhenyu Li*
    The Journal of Physical Chemistry C 2019, 123, 19282-19287. [DOI] [Free Full Text Access]
  1. Transition Metal Diboride: A New Family of Two-Dimensional Materials Designed for Selective CO2 Electroreduction
    Hao Yuan, Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry C 2019, 123, 16294-16299. [DOI] [Free Full Text Access]
  1. Low Temperature Heterolytic Adsorption of H2 on ZnO(101 ̅0) Surface
    Hong Shi, Hao Yuan, Zhe Li, Wenyuan Wang, Zhenyu Li,* and Xiang Shao*
    The Journal of Physical Chemistry C 2019, 123, 13283-13287. [DOI] [Free Full Text Access]
  1. Rh Doping in Pd Nanocubes Optimizes the Adsorption of 3‐Nitrostyrene towards Selective Hydrogenation of Vinyl Group
    Wenlong Wu,# Songtao Zhao,# Yi Eason Cui, Wenze Chen, Yulin Liu, Haoyuan Wang, Jiawei Li, Zhenyu Li,* and Jie Zeng*
    ChemCatChem 2019, 11, 2793-2798. [DOI]
  1. Molecular mechanism of heterogeneous supramolecular catalysis of metal-free cucurbituril solid for epoxide alcoholysis
    Lina Xu, Guoyong Fang,* Yanghong Yu, Yuefan Ma, Zihang Ye, and Zhenyu Li*
    Molecular Catalysis 2019, 467, 1-8. [DOI]
  1. Ion Conductivity Enhancement in Anti-Spinel Li3OBr with Intrinsic Vacancies
    Fiaz Hussain,# Pai Li,# Zhenyu Li,* and Jinlong Yang
    Advanced Theory and Simulations 2019, 2, 1800138-6. [DOI] [Invited Article for Special Issue: Computational Materials Design]
  1. Multiscale theoretical studies of graphene growth on copper surfaces
    Pai Li and Zhenyu Li*
    Chinese Science Bulletin 2018, 63, 3419-3426. [DOI] [Invited Article, Cover Highlight]
  1. Molecular Mechanism and Solvation Effect of Supramolecular Catalysis in a Synthetic Cavitand Receptor with an Inwardly Directed Carboxylic Acid for Ring-Opening Cyclization of Epoxy Alcohols
    Lina Xu , Guoyong Fang,* Junbin Tao, Zihang Ye, Sainan Xu, and Zhenyu Li*
    ACS Catalysis 2018, 8, 11910-11925. [DOI] [Free Full Text Access]
  1. Electron-phonon interaction in a Ca2N monolayer: Intrinsic mobility of electrene
    Xiongzhi Zeng, Songtao Zhao, Zhenyu Li,* and Jinlong Yang
    Physical Review B 2018, 98, 155443-7. [DOI]
  1. In‐situ Thermal Atomization to Transfer Supported Metal Nanoparticles to Surface Enriched Ni Single Atom Catalyst
    Jian Yang,# Zongyang Qiu,# Changming Zhao,# Weichen Wei, Wenxing Chen, Zhijun Li, Yunteng Qu, Juncai Dong, Jun Luo, Zhenyu Li,* and Yuen Wu*
    Angewandte Chemie International Edition 2018, 57, 14095-14100. [DOI]
  1. Competitive Adsorption between a Polymer and Its Monomeric Analog Enables Precise Modulation of Nanowire Synthesis
    Liang Xu,# Ganlin Wang,# Xusheng Zheng, Haibin Pan, Junfa Zhu, Zhenyu Li,* and Shu-Hong Yu*
    Chem 2018, 4, 2451-2462. [DOI]
  1. Obtaining Intrinsically Occupied Free-Space Superatom States in an Encapsulated Ca2N Nanotube
    Ghulam Abbas,# Songtao Zhao,# Zhenyu Li,* and Jinlong Yang
    ACS Omega 2018, 3, 11966-11971. [DOI] [Free Full Text Access]
  1. Theoretical Study of Adsorption and Dehydrogenation of C2H4 on Cu(410)
    Yangyunli Sun,# Shuo Zhang,# Wenhua Zhang,* and Zhenyu Li*
    Chinese Journal of Chemical Physics 2018, 31, 485-491. [DOI] [Invited Article for the USTC 60th Anniversary Special Issue]
  1. Atomically thin semiconducting penta- PdP2 and PdAs2 with ultrahigh carrier mobility
    Hao Yuan, Zhenyu Li,* and Jinlong Yang
    Journal of Materials Chemistry C 2018, 6, 9055-9059. [DOI]
  1. Rational Design of Two-dimensional Anode Materials: B2S as a Strained Graphene
    Pai Li, Zhenyu Li,* and Jinlong Yang
    The Journal of Physical Chemistry Letters 2018, 9, 4852-4856. [DOI] [Free Full Text Access]
  1. Growth of boron nitride nanotubes from magnesium diboride catalysts
    Songfeng E,# Liling Wu,# Chaowei Li, Zezhou Zhu, Xiaoyang Long, Renjie Geng, Jun Zhang, Zhenyu Li,* Weibang Lu and Yagang Yao*
    Nanoscale 2018, 10, 13895-13901. [DOI]
  1. Pt Single Atoms Embedded in the Surface of Ni Nanocrystals as Highly Active Catalysts for Selective Hydrogenation of Nitro Compounds
    Yuhan Peng,# Zhigang Geng,# Songtao Zhao#, Liangbing Wang, Hongliang Li, Xu Wang, Xusheng Zheng, Junfa Zhu, Zhenyu Li,* Rui Si*‡, and Jie Zeng*
    Nano Letters 2018, 18, 3785-3791. [DOI] [Free Full Text Access]
  1. Adsorption and Diffusion of CO on Clean and CO2-Precovered ZnO(10-10)
    Hong Shi, Hao Yuan, Shiqi Ruan, Wenyuan Wang, Zhe Li, Zhenyu Li,* and Xiang Shao*
    The Journal of Physical Chemistry C 2018, 122, 8919-8924. [DOI] [Free Full Text Access]
  1. Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism
    Zongyang Qiu, Pai Li, Zhenyu Li,* and Jinlong Yang
    Accounts of Chemical Research 2018, 51, 728-735. [DOI] [Free Full Text Access]
  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, 34, 1116-1123. [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] [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] [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] [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] [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]
  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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