理论与计算化学

人工智能化学

   

070304-物理化学
0703J1-纳米科学与技术

理论与计算化学
纳米化学理论

2010-09--2015-07   中国科学院大学/中国科学院化学研究所   理学博士
2006-09--2010-06   南京大学   理学学士

   

2018-09~2021-07,杜克大学（美国）Duke University, 博士后
2015-11~2018-08,艾克斯-马赛大学（法国）Aix-Marseille University, 博士后

中国科学院大学      2024年青年教师教学基本功大赛        一等奖

   

（1） Unexpected longer T1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay, Unexpected longer T1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay, Phys. Chem. Chem. Phys, 2024, 
（2） Arene–perfluoroarene interactions in molecular cocrystals for enhanced photocatalytic activity, Arene���perfluoroarene interactions in molecular cocrystals for enhanced photocatalytic activity, J. Mater. Chem. A, 2023, 
（3） Organic Photovoltaic Catalyst with σ-π Anchor for High-Performance Solar Hydrogen Evolution, Organic Photovoltaic Catalyst with ��-�� Anchor for High-Performance Solar Hydrogen Evolution, Angew. Chem.Int. Ed., 2023, 
（4） Density Functional Theory Calculations on Three-Dimensional Dirac Semimetal Graphyne as Anode Nanomaterials for Li-Ion Batteries, Density Functional Theory Calculations on Three-Dimensional Dirac Semimetal Graphyne as Anode Nanomaterials for Li-Ion Batteries, ACS Appl. Nano Mater., 2023, 
（5） A Paramagnetic Compass Based on Lanthanide Metal-Organic Framework, A Paramagnetic Compass Based on Lanthanide Metal-Organic Framework, Angew. Chem.Int. Ed., 2023, 
（6） 光敏化反应生成单线态氧的电子耦合计算及共分子轨道重叠描述, Electronic Couplings for Singlet Oxygen Photosensitization and Its Molecular Orbital Overlap Description, 化学物理学报, 2022, 第 3 作者  通讯作者
（7） Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions., Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions., J. Chem. Phys, 2022, 
（8） Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps, JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 第 1 作者
（9） Revealing the Nature of Singlet Fission under the Veil of Internal Conversion, Revealing the Nature of Singlet Fission under the Veil of Internal Conversion., Angew. Chem. Int. Ed., 2020, 
（10） Quantum interferences among Dexter energy transfer pathways, FARADAY DISCUSSIONS, 2019, 第 1 作者  通讯作者
（11） Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 第 1 作者  通讯作者
（12） Mechanism of enhanced triplet decay of thionucleobase by glycosylation and rate-modulating strategies, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 第 1 作者  通讯作者
（13） Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017, 第 1 作者  通讯作者
（14） Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization., J. Chem. Theory Comput., 2017, 第 1 作者  通讯作者
（15） On the decay of the triplet state of thionucleobases, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 第 1 作者  通讯作者
（16） Effect of Pulse Shaping on Observing Coherent Energy Transfer in Single Light-Harvesting Complexes, JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 第 2 作者
（17） Mixed Quantum-Classical Study of Nonadiabatic Curve Crossing in Condensed Phases, JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 第 3 作者
（18） Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing, JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 第 1 作者  通讯作者
（19） A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular aggregates, JOURNAL OF CHEMICAL PHYSICS, 2015, 第 2 作者
（20） Linear and Nonlinear Spectra in Photosynthetic Light Harvesting Complexes: Benchmark Tests of Modified Redfield Method, Linear and Nonlinear Spectra in Photosynthetic Light Harvesting Complexes: Benchmark Tests of Modified Redfield Method, CHINESE JOURNAL OF CHEMICAL PHYSICS, 2015, 第 3 作者
（21） Effects of Different Quantum Coherence on the Pump-Probe Polarization Anisotropy of Photosynthetic Light-Harvesting Complexes: A Computational Study, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2015, 第 1 作者
（22） Near-Infrared Lasing from Small-Molecule Organic Hemispheres, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 第 4 作者
（23） Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation, JOURNAL OF CHEMICAL PHYSICS, 2014, 第 1 作者  通讯作者
（24） A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation, JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 第 1 作者
（25） Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes, JOURNAL OF CHEMICAL PHYSICS, 2014, 第 3 作者
（26） Photocurrent Enhancement in Diketopyrrolopyrrole Solar Cells by Manipulating Dipolar Anchoring Terminals on Alkyl-Chain Spacers, CHEMISTRY-AN ASIAN JOURNAL, 2014, 第 3 作者
（27） Photocurrent enhancement in diketopyrrolopyrrole solar cells by manipulating dipolar anchoring terminals on alkyl-chain spacers, CHEM. ASIAN J, 2013, 第 3 作者
（28） Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond, JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 第 2 作者
（29） Equilibrium excited state and emission spectra of molecular aggregates from the hierarchical equations of motion approach, JOURNAL OF CHEMICAL PHYSICS, 2013, 第 3 作者
（30） Self-assembly of twisted tetrachloroperylenediimide chromophores into 2D brick-stone aggregates: exciton dynamics and photoconductivity, CHEM COMMUN, 2012, 第 2 作者
（31） Self-assembly of twisted tetrachloroperylenediimide chromophores into two dimensional brick-stone aggregates: exciton dynamics and photoconductivity, CHEMICAL COMMUNICATIONS, 2012, 第 2 作者
（32） Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1-(n=1-21), J. PHYS. CHEM. C, 2011, 第 3 作者
（33） Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1- (n=1-21), JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 第 3 作者

   

（ 1 ） 磁场调控光氧化还原催化有机合成, 参与, 国家任务, 2022-12--2027-11
（ 2 ） 复杂有机分子间自旋交换反应的动力学理论与计算, 负责人, 国家任务, 2022-01--2025-12

现指导学生

梁家艺  博士研究生  070304-物理化学  

陈厶墁  硕士研究生  085600-材料与化工  

陈灵芳  博士研究生  085600-材料与化工  

凌志勇  硕士研究生  070304-物理化学  

邓靖衡  博士研究生  085600-材料与化工  

李宇玄  博士研究生  070304-物理化学  

丁裕隆  博士研究生  070304-物理化学