个人简介
TITLE & POSITION
Professor, Department of Chemistry, Center for Theoretical Chemistry, and the State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University
EDUCATION
1979.9-1982.7 Department of Chemistry, Changde Normal University, (Chemistry), China.
1987.9-1990.7 Department of Chemistry, Sichuan University, M.Sc. (Quantum Chemistry), China.
1990.9-1993.2 Department of Chemistry, Sichuan University, Ph.D. (Quantum Chemistry and Molecular Spectroscopy), China.
POSTDOCTORAL TRAINING
1995.12-1997.10 Postdoctoral research fellow, University of Xiamen, Fujian (with Professor Qianer Zhang)
1999.1-2000.1 Research associate, Texas A&M University (with Prof. M. B. Hall)
PREVIOUS APPOINTMENTS
1982.7-1987.9 Teacher, Anxiang 7th Middle School, Anxiang, Hunan.
1993.7-1995.12 Associate Professor, Department of Chemistry, Hunan Normal University
近期论文
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Huang, Yuanlin, Fang, Lei, Gu, Yu, Wang, Pingshi, Yan, Hao, Wang, Yanjie, Cao, Zexing, Tian, Zhaowu, Mao, Bingwei & Zhang, Li. ADVANCED SUSTAINABLE SYSTEMS. Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum-Air Batteries Close to Theoretical Capacity.
Zhang, Yue, Mo, Yirong & Cao, Zexing . ACS APPLIED MATERIALS & INTERFACES (2022) 14, 1002-1014. Rational Design of Main Group Metal-Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for CO2 Hydrogenation to Formic Acid.
Fu, Yuzhuang, Zhang, Yuwei, Fan, Fangfang, Wang, Binju & Cao, Zexing . PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022) 24, 687-696. Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations.
Zhu, Chun, Liang, Jin-Xia, Meng, Yang, Lin, Jian & Cao, Zexing . CHINESE JOURNAL OF CATALYSIS (2021) 42, 1030-1039. Mn-corrolazine-based 2D-nanocatalytic material with single Mn atoms for catalytic oxidation of alkane to alcohol.
Zhang, Yue & Cao, Zexing . Journal of Physical Chemistry C (2021) 125, 13331-13342. Tuning the Activity of Molybdenum Carbide MXenes for CO2 Electroreduction by Embedding the Single Transition-Metal Atom.
Zhang, Qing, Li, Yuanyuan, Cao, Zexing & Zhu, Chaoyuan . RSC advances (2021) 11, 37171-37180. Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations.
Zhang, Qing & Cao, Zexing . Journal of Physical Chemistry B (2021) 125, 3005-3013. Packing Effect on Light Emission of Naphthyridine-Based Luminophor: Insights from Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations.
Tang, Chuan-Kai, Li, Ya-Zhou, Ma, Fang, Cao, Zexing & Mo, Yirong. Journal of Physical Chemistry Letters (2021) 12, 7545-7552. Anti-Electrostatic Main Group Metal-Metal Bonds That Activate CO2.
Ma, Denghui & Cao, Zexing . Journal of Physical Chemistry C (2021) 125, 24396-24405. Adsorption and Decomposition of Sarin on Dry and Wet Cu2O(111) and CuO(111) Surfaces: Insight from First-Principles Calculations.
Liu, Jia, Wu, Peng, Yan, Shengheng, Li, Yuanyuan, Cao, Zexing & Wang, Binju. ACS CATALYSIS (2021) 11, 6141-6152. Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O-O Bond Activation in Nonheme Diiron Monooxygenase MIOX.
Liu, Chengzhi, Lv, Nan, Ren, Gerui, Wu, Ruibo, Wang, Binju, Cao, Zexing & Xie, Hujun. FOOD HYDROCOLLOIDS (2021) 120. Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods.
Fu, Yuzhuang, Fan, Fangfang, Zhang, Yuwei, Wang, Binju & Cao, Zexing. FRONTIERS IN CHEMISTRY (2021) 9. Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase.
Fang, Lei & Cao, Zexing. Journal of Physical Chemistry C (2021) 125, 5048-5055. CO2 Activation and Capture on a Si-Doped h-BN Sheet: Insight into the Local Bonding Effect of Single Si Sites.
Zhang, Yuwei, Zhang, Caiyun, Mo, Yirong & Cao, Zexing. CHEMISTRY-A EUROPEAN JOURNAL (2021) 27, 1402-1409. Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid-Type Amphoteric Centers: A Computational Study.
Ma, Denghui, Xie, Hujun & Cao, Zexing. ORGANOMETALLICS (2020) 39, 4657-4666. Catalytic Coupling of CH4 with CO2 and CO by a Modified Human Carbonic Anhydrase Combined with Oriented External Electric Fields: Mechanistic Insights from DFT Calculations.
Zhang, Yue, Fang, Lei & Cao, Zexing. RSC advances (2020) 10, 43075-43084. Atomically dispersed Cu and Fe on N-doped carbon materials for CO2 electroreduction: insight into the curvature effect on activity and selectivity.
Zhang, Yuwei, Cao, Zexing, Zhang, John Zenghui & Xia, Fei. Journal of Chemical Theory and Computation (2020) 16, 6678-6689. Double-Well Ultra-Coarse-Grained Model to Describe Protein Conformational Transitions.
R. Cheng, C. Wu, Z.X. Cao, B.J. Wang. Physical Chemistry Chemical Physics, 2020 QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase
Q. Zhang, Y.Y. Li, Z.X. Cao. Physical Chemistry Chemical Physics, 2020 Oxygen migration and optical properties of coronene oxides and their persulfurated derivatives: insight into the electric field effect and the oxygen-site dependence
L. Fang, C.Y. Zhang, X.R. Cao, Z.X. Cao. The Journal of Physical Chemistry C, 2020, 124(34): 18660-18669 Tackling the Inertness of CO2: Facile Activation and Electroreduction on the Metal-Free SiN4C4 Monolayer Sheet
Y.Y. Li, Z.X. Cao. Physical Chemistry Chemical Physics, 2020, 22: 3290-3303 Mechanisms and kinetics of the low-temperature oxidation of 2-methylfuran: Insight from DFT calculations and kinetic simulations
L. Fang, Z.X. Cao. The Journal of Physical Chemistry C, 2020, 124(4): 2712锟紺2720 Isoelectronic Doping and External Electric Field Regulate the Gas Separation Performance of Graphdiyne
B.J. Wang, Z.X. Cao. Frontiers in Chemistry, 2019, 7: 596. Mechanistic Features in Al(I)?mediated Oxidative Addition of aryl C?F Bonds: Insights From DFT Calculations
Y.W. Zhang, K.L. Xia, Z.X. Cao, F. Grater, F. Xia. Physical Chemistry Chemical Physics, 2019, 21(19): 9720-9727. A new method for the construction of coarse-grained models of large biomolecules from low-resolution cryo-electron microscopy data
Q. Zhang, Z.X. Cao. The Journal of Physical Chemistry A, 2019, 123(47): 10273-10280. Persulfurated Coronene and Its Chalcogenide Analogues: Insight into Effects of Peripheral Substitution
F.F. Fan, Y. Zhao, Z.X. Cao. Physical Chemistry Chemical Physics, 2019, 21(14): 7429-7439. Insight into the delivery channel and selectivity of multiple binding sites in bovine serum albumin towards naphthalimide锟紺polyamine derivatives
Binju Wang, Z.X. Cao, C. Rovira, J.S. Song, S. Shaik. Journal of the American Chemical Society, 2019, 141(23): 9284-9291. Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations
F.F. Fan, Y.C. Zheng, Y.W. Zhang, H. Zheng, J.Y. Zhong, Z.X. Cao. ACS Catalysis, 2019, 9(8): 7038-7051. A Comprehensive Understanding of Enzymatic Degradation of the G-Type Nerve Agent by Phosphotriesterase: Revised Role of Water Molecules and Rate-Limiting Product Release
P. Wu, F.F. Fan, J.S. Song, W. Peng, J. Liu, C.S. Li, Z.X. Cao, Binju Wang. Journal of the American Chemical Society, 2019, 141(50): 19776-19789. Theory Demonstrated a 鈥淐oupled鈥� Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases
P. Li, Z.X. Cao. Dalton Transactions, 2019, 48(4): 1344-1350. Catalytic Coupling of CO2 with Epoxide by Metal Macrocycles Functionalized with the Imidazolium Bromide: Insight into Mechanism and Activity Regulation from Density functional Calculations
Y.Y. Li, Y.Z. Gan, Z.X. Cao. Journal of Computational Chemistry, 2019, 40(9): 1057-1065. Computational Insight into Excited States of the Ring锟絓Opening Radicals From the Pyrolysis of Furan Biofuels
L. Fang, X.R. Cao, Z.X. Cao. Journal of Physics: Condensed Matter, 2019, 31(20): 205502. Covalent Organic Framework with High Capacity for the Lithium Ion Battery Anode: Insight into Intercalation of Li from First-Principles Calculations
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