070304-物理化学
070305-高分子化学与物理

理论与计算化学

2008-09--2012-06   厦门大学   博士

   

2016-08~现在, 中国科学院福建物质结构研究所, 副研究员
2013-07~2016-06,香港大学, 博士后
2008-09~2012-06,厦门大学, 博士

   

（1） Phosphine-Built-In Porous Organic Cage Supported Ultrafine Pd Nanoclusters Enable Highly Efficient and Regioselective Hydrogenation of Epoxides, CCS Chemistry, 2024, 
（2） The counterintuitive aromaticity of bent metallabenzenes: A theoretical exploration, Chinese Chemical Letters, 2024, 
（3） Understanding and Designing of Bent Aromatic Heterometallabenzenes, Organometallics, 2023, 
（4） Targeted conversion of model phenolics in pyrolysis bio-oils to arenes via hydrodeoxygenation over MoOx/BaO@SBA-15 catalyst, Chemical Engineering Journal, 2022, 
（5） Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO, Chinese Chemical Letters, 2022, 
（6） Significantly Enhanced Overall Water Splitting Performance by Partial Oxidation of Ir through Au Modification in Core-Shell Alloy Structure, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021, 第 2 作者
（7） Tunable selectivity of phenol hydrogenation to cyclohexane or cyclohexanol by a solvent-driven effect over a bifunctional Pd/NaY catalyst, CATALYSIS SCIENCE & TECHNOLOGY, 2021, 第 11 作者
（8） Rhodium(III)-catalyzed regioselective C-H nitrosation/annulation of unsymmetrical azobenzenes to synthesize benzotriazole N-oxides via a Rh-III/Rh-III redox-neutral pathway, TETRAHEDRON LETTERS, 2021, 第 2 作者
（9） Accurate Description of Catalytic Selectivity: Challenges and Opportunities for the Development of Density Functional Approximations, CCS Chemistry, 2021, 第 1 作者
（10） Secondary Phosphine Oxide Functionalized Gold Clusters and Their Application in Photoelectrocatalytic Hydrogenation Reactions, Journal of the American Chemical Society, 2021, 
（11） Theoretical Insight into the Structural Nonplanarity in Aromatic Fused-Ring Metallabenzenes, JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 第 11 作者
（12） Iodide-enhanced palladium catalysis via formation of iodide-bridged binuclear palladium complex, COMMUNICATIONS CHEMISTRY, 2020, 第 2 作者
（13） Molecular Mechanism of Water Reorientation Dynamics in Dimethyl Sulfoxide Aqueous Mixtures, JOURNAL OF PHYSICAL CHEMISTRY B, 2020, 第 3 作者
（14） Zn2+ stabilized Pd clusters with enhanced covalent metal-support interaction via the formation of Pd-Zn bonds to promote catalytic thermal stability, NANOSCALE, 2020, 第 4 作者
（15） Ultrathin Ni(0)-Embedded Ni(OH)(2) Heterostructured Nanosheets with Enhanced Electrochemical Overall Water Splitting, ADVANCED MATERIALS, 2020, 第 2 作者
（16） Synthesis of High-Performance and High-Stability Pd(II)/NaY Catalyst for CO Direct Selective Conversion to Dimethyl Carbonate by Rational Design, ACS CATALYSIS, 2019, 第 2 作者
（17） Ag10Ti28-Oxo Cluster Containing Single-Atom Silver Sites: Atomic Structure and Synergistic Electronic Properties, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 第 2 作者
（18） Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer, JOURNAL OF CHEMICAL PHYSICS, 2019, 第 11 作者
（19） Coupling of spin-orbit interaction with phonon anharmonicity leads to significant impact on thermoelectricity in SnSe, NANO ENERGY, 2019, 第 4 作者
（20） Highly Active and Stable Water Splitting in Acidic Media Using a Bifunctional Iridium/Cucurbit6uril Catalyst, ACS ENERGY LETTERS, 2019, 第 3 作者
（21） Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase from Pseudomonas aeruginosa (PchB), CATALYSIS SCIENCE & TECHNOLOGY, 2019, 第 11 作者
（22） Understanding the Nonplanarity in Aromatic Metallabenzenes: A sigma-Control Mechanism, INORGANIC CHEMISTRY, 2018, 第 1 作者
（23） Ion effect on the dynamics of water hydrogen bonding network: A theoretical and computational spectroscopy point of view, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2018, 第 5 作者
（24） Differentiation between enamines and tautomerizable imines in the oxidation reaction with TEMPO, NATURE COMMUNICATIONS, 2018, 第 3 作者
（25） Rational designing of 8-hydroxyquinolin-imidazolinone-based fluorescent protein mutants with dramatically red shifted emission: A computational study, JOURNAL OF COMPUTATIONAL CHEMISTRY, 2018, 第 3 作者
（26） Polyvinyl Alcohol-Based Thermogel with Tunable Gelation and Self-Healing Property, MACROMOLECULARCHEMISTRYANDPHYSICS, 2018, 第 11 作者
（27） Understanding the Nonplanarity in Aromatic Metallabenzenes: A sigma-Control Mechanism, INORGANIC CHEMISTRY, 2018, 第 1 作者
（28） The new chemical insight for understanding the mechanism of Henry reaction over Cu(II) catalyst, CHEMICAL PHYSICS LETTERS, 2017, 第 1 作者
（29） Salting-in/Salting-out Mechanism of Carbon Dioxide in Aqueous Electrolyte Solutions, CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 第 5 作者
（30） Active Pd(II) complexes: enhancing catalytic activity by ligand effect for carbonylation of methyl nitrite to dimethyl carbonate, CATALYSIS SCIENCE & TECHNOLOGY, 2017, 第 5 作者
（31） Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation, SCIENCE CHINA-CHEMISTRY, 2017, 第 3 作者
（32） Efficient free energy calculations by combining two complementary tempering sampling methods, JOURNAL OF CHEMICAL PHYSICS, 2017, 第 11 作者
（33） 

   

（ 1 ） 金属氧簇的原位催化精准模拟与理论设计, 负责人, 国家任务, 2022-01--2025-12
（ 2 ） 理论催化自由能动态计算新策略的发展, 负责人, 国家任务, 2020-01--2023-12
（ 3 ） 基于新型组合模型方法和相空间采样策略的甲烷氧化催化材料理性设计, 负责人, 地方任务, 2019-07--2022-06

（1）对金属苯芳香化合物结构非平面性的新理解   中国化学会第31届学术年会   2018-05-05