Zexing Cao

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 43

Top Topics

Molecular Dynamics

Perovskite Solar Cells

Metal Organic Framework

Top Venues

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. B

Inorganic chemistry

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Tairen Long, Lin Zhang, Zexing Cao
THF-Assisted CO 2 Reduction Catalyzed by Electride Mg 2 EP: Insight from DFT Calculations. The journal of physical chemistry. A (2024)
Nan Lv, Zexing Cao
Subpocket-Based Analysis Approach for the Protein Pocket Dynamics. Journal of chemical theory and computation (2024)
Tairen Long, Lin Zhang, Zexing Cao
THF-Assisted CO 2 Reduction Catalyzed by Electride Mg 2 EP: Insight from DFT Calculations. The journal of physical chemistry. A 128 (27) (2024)
Qing Zhang, Tao Liu, Yuhua Guo, Yujian Zhang, Chunyan Lv, Yue Zhang, Zexing Cao
Narrowband emission from fully-bridged triphenylamine derivatives: insights into effects of structure modification and pressure. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Nan Lv, Zexing Cao
Subpocket-Based Analysis Approach for the Protein Pocket Dynamics. Journal of chemical theory and computation 20 (11) (2024)
Rongxin Shi, Lin Zhang, Denghui Ma, Zexing Cao
Elucidating the degradation mechanism of the nerve agent A-234 using various detergents: a theoretical investigation. Physical chemistry chemical physics : PCCP (2024)
Rongxin Shi, Lin Zhang, Denghui Ma, Zexing Cao
Elucidating the degradation mechanism of the nerve agent A-234 using various detergents: a theoretical investigation. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Qing Zhang, Tao Liu, Yuhua Guo, Yujian Zhang, Chunyan Lv, Yue Zhang, Zexing Cao
Narrowband emission from fully-bridged triphenylamine derivatives: insights into effects of structure modification and pressure. Physical chemistry chemical physics : PCCP (2024)
Yuzhuang Fu, Jun Yu, Fangfang Fan, Binju Wang, Zexing Cao
Elucidating the Enzymatic Mechanism of Dihydrocoumarin Degradation: Insight into the Functional Evolution of Methyl-Parathion Hydrolase from QM/MM and MM MD Simulations. The journal of physical chemistry. B (2024)
Yuzhuang Fu, Jun Yu, Fangfang Fan, Binju Wang, Zexing Cao
Elucidating the Enzymatic Mechanism of Dihydrocoumarin Degradation: Insight into the Functional Evolution of Methyl-Parathion Hydrolase from QM/MM and MM MD Simulations. The journal of physical chemistry. B 128 (23) (2024)
Denghui Ma, Xin Wei, Jianming Li, Zexing Cao
Enhancing CO 2 Hydrogenation Using a Heterogeneous Bimetal NiAl-Deposited Metal-Organic Framework NU-1000: Insights from First-Principles Calculations. Inorganic chemistry (2023)
Lin Zhang, Zexing Cao
Formation and reactivity of NHC-boryl radicals: insight into substituent effect from theoretical calculations. Physical chemistry chemical physics : PCCP (2023)
Lin Zhang, Zexing Cao
Formation and reactivity of NHC-boryl radicals: insight into substituent effect from theoretical calculations. Physical chemistry chemical physics : PCCP (2023)
Lin Zhang, Zexing Cao
Formation and reactivity of NHC-boryl radicals: insight into substituent effect from theoretical calculations. Physical chemistry chemical physics : PCCP (2023)
Jun Yu, Yuzhuang Fu, Zexing Cao
QM/MM and MM MD Simulations on Enzymatic Degradation of the Nerve Agent VR by Phosphotriesterase. The journal of physical chemistry. B (2023)
Lei Fang, Xin-Rui Cao, Zexing Cao
Chemical Bonding and Activity of Atomically Dispersed Silicon in Two- and Three-Dimensional Materials. The journal of physical chemistry letters (2023)
Zhanfeng Wang, Wenwen Diao, Peng Wu, Junfeng Li, Yuzhuang Fu, Zhiyong Guo, Zexing Cao, Sason S Shaik, Binju Wang
How the Conformational Movement of the Substrate Drives the Regioselective C-N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations. Journal of the American Chemical Society (2023)
Denghui Ma, Xin Wei, Jianming Li, Zexing Cao
Enhancing CO 2 Hydrogenation Using a Heterogeneous Bimetal NiAl-Deposited Metal-Organic Framework NU-1000: Insights from First-Principles Calculations. Inorganic chemistry 63 (1) (2023)
Lin Zhang, Zexing Cao
Formation and reactivity of NHC-boryl radicals: insight into substituent effect from theoretical calculations. Physical chemistry chemical physics : PCCP 25 (17) (2023)
Yuzhuang Fu, Binju Wang, Zexing Cao
Biodegradation of 2,5-Dihydroxypyridine by 2,5-Dihydroxypyridine Dioxygenase and Its Mutants: Insights into O-O Bond Activation and Flexible Reaction Mechanisms from QM/MM Simulations. Inorganic chemistry (2022)
Nan Lv, Zexing Cao
RBD spatial orientation of the spike protein and its binding to ACE2: insight into the high infectivity of the SARS-CoV-2 Delta variant from MD simulations. Physical chemistry chemical physics : PCCP 24 (39) (2022)
Denghui Ma, Zexing Cao
Electron Regulation of Single Indium Atoms at the Active Oxygen Vacancy of In 2 O 3 (110) for Production of Acetic Acid and Acetone through Direct Coupling of CH 4 with CO 2 . Chemistry, an Asian journal 17 (6) (2022)
Yuzhuang Fu, Fangfang Fan, Binju Wang, Zexing Cao
Water-Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations. Chemistry, an Asian journal 17 (14) (2022)
Fangfang Fan, Yongchao Zheng, Yuzhuang Fu, Yuwei Zhang, He Zheng, Changjiang Lyu, Linyu Chen, Jun Huang, Zexing Cao
QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity. Physical chemistry chemical physics : PCCP 24 (18) (2022)
Lin Zhang, Yaqi Zhao, Chong Liu, Min Pu, Ming Lei, Zexing Cao
Hydroboration of CO 2 to Methyl Boronate Catalyzed by a Manganese Pincer Complex: Insights into the Reaction Mechanism and Ligand Effect. Inorganic chemistry 61 (14) (2022)
Yuwei Zhang, Yunchu Wang, Fei Xia, Zexing Cao, Xin Xu
Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method. Journal of chemical theory and computation 18 (8) (2022)
Yue Zhang, Xin-Rui Cao, Zexing Cao
Unraveling the Catalytic Performance of the Nonprecious Metal Single-Atom-Embedded Graphitic s -Triazine-Based C 3 N 4 for CO 2 Hydrogenation. ACS applied materials & interfaces 14 (31) (2022)
Yuzhuang Fu, Yuwei Zhang, Fangfang Fan, Binju Wang, Zexing Cao
Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations. Physical chemistry chemical physics : PCCP 24 (2) (2022)
Ronny L Cheng, Chun Wu, Zexing Cao, Binju Wang
QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase. Physical chemistry chemical physics : PCCP 22 (36) (2021)
Qing Zhang, Yuanyuan Li, Zexing Cao, Chao-Yuan Zhu
Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations. RSC advances 11 (59) (2021)
Qing Zhang, Zexing Cao
Packing Effect on Light Emission of Naphthyridine-Based Luminophor: Insights from Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations. The journal of physical chemistry. B 125 (11) (2021)
Yue Zhang, Yirong Mo, Zexing Cao
Rational Design of Main Group Metal-Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for CO 2 Hydrogenation to Formic Acid. ACS applied materials & interfaces 14 (1) (2021)
Chuan-Kai Tang, Ya-Zhou Li, Fang Ma, Zexing Cao, Yirong Mo
Anti-Electrostatic Main Group Metal-Metal Bonds That Activate CO2. The journal of physical chemistry letters 12 (31) (2021)
Yuwei Zhang, Zexing Cao, John Zenghui Zhang, Fei Xia
Double-Well Ultra-Coarse-Grained Model to Describe Protein Conformational Transitions. Journal of chemical theory and computation 16 (10) (2020)
Yuanyuan Li, Zexing Cao
Mechanisms and kinetics of the low-temperature oxidation of 2-methylfuran: insight from DFT calculations and kinetic simulations. Physical chemistry chemical physics : PCCP 22 (6) (2020)
Chenguang Luo, Longfei Li, Xin Yue, Pengjie Li, Lin Zhang, Zuoyin Yang, Min Pu, Zexing Cao, Ming Lei
pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(η 6 -arene)RuCl(κ 2 - N , N -dmobpy)] + complex: a DFT mechanistic understanding. RSC advances 10 (18) (2020)
Yue Zhang, Lei Fang, Zexing Cao
Atomically dispersed Cu and Fe on N-doped carbon materials for CO 2 electroreduction: insight into the curvature effect on activity and selectivity. RSC advances 10 (70) (2020)
Qing Zhang, Zexing Cao
Persulfurated Coronene and Its Chalcogenide Analogues: Insight into Effects of Peripheral Substitution. The journal of physical chemistry. A 123 (47) (2019)
Binju Wang, Zexing Cao, Carme Rovira, Jinshuai Song, Sason S Shaik
Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations. Journal of the American Chemical Society 141 (23) (2019)
Peng Wu, Fangfang Fan, Jinshuai Song, Wei Peng, Jia Liu, Chun-Sen Li, Zexing Cao, Binju Wang
Theory Demonstrated a "Coupled" Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases. Journal of the American Chemical Society 141 (50) (2019)
Fangfang Fan, Nanhao Chen, Yongheng Wang, Ruibo Wu, Zexing Cao
QM/MM and MM MD Simulations on the Pyrimidine-Specific Nucleoside Hydrolase: A Comprehensive Understanding of Enzymatic Hydrolysis of Uridine. The journal of physical chemistry. B 122 (3) (2018)
Ming-Jun Sun, Xinrui Cao, Zexing Cao
Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries. Nanoscale 10 (22) (2018)
Yuanyuan Li, Yanzhen Gan, Zexing Cao
Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuels. Journal of computational chemistry 40 (9) (2018)