李震宇 - 中国科学技术大学 - 合肥微尺度物质科学国家研究中心

个人简介

教育背景 7/2004,中国科学技术大学，获物理化学专业博士学位论文题目：新材料物性的第一性原理研究，导师：杨金龙教授 7/1999, 中国科学技术大学少年班，获物理学专业学士学位学术经历 2018.08-至今，中国科学技术大学化学物理系，教授 (合肥微尺度物质科学国家研究中心双聘研究员) 2012.06-2018.03，中国科学技术大学合肥微尺度物质科学国家实验室，研究员 (化学物理系双聘教授) 2007.09-2012.06，中国科学技术大学合肥微尺度物质科学国家实验室，副教授、博士生导师(2010) 2006.10-2007.09，美国加州大学Irvine分校化学系， Prof. Shaul Mukamel研究组，博士后，蛋白质电子光谱理论 2004.10-2006.09，美国马里兰大学化学与生物化学系， Prof. Daniel Kosov研究组，博士后，计算分子电子学

研究领域

动力学过程与化学反应的微观机理功能材料的理论设计与计算表征分子器件的输运性质密度泛函理论及相关数值方法蛋白质分子电子光谱的理论模型

近期论文

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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, accepted. Exploring Accurate Potential Energy Surfaces via Integrating Variational Quantum Eigensolver with Machine Learning Yanxian Tao, Xiongzhi Zeng, Yi Fan, Jie Liu,* Zhenyu Li, and Jinlong Yang*The Journal of Physical Chemistry Letters 2022, accepted. 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. 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, accepted. 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, accepted. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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.