Zexing Cao

45PUBLICATIONS
41CO-AUTHORS
Computational chemistryWastewater treatment processesFood packaging, preservation and processingReaction kinetics and dynamicsChemical and thermal processes in energy and combustion
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Publications (45)

|Jun 12, 2026
"In Situ" Orbital Correlations.

|Apr 27, 2026
Multiscale Simulations Reveal Distal Allosteric Reprogramming of Pocket Dynamics and Dual Hydrolytic Pathways in Engineered Methyl Parathion Hydrolase.

|Feb 25, 2026
Magnesium Ion-Regulated Aggregation Mechanism of Zein-Ovalbumin Complexes.

Min Huang, Yuanru Xu, Hao Li

|Jan 15, 2026
Degradation of Novichok nerve agent A234 by phosphotriesterase: insight into the pH-regulated mechanism from QM/MM and MM MD simulations.

Jun Yu, Yuzhuang Fu, Fangfang Fan

|Aug 24, 2025
Rational Design of Transition Metal-Phosphorus Dual-Atom Catalysts in Defective h-BN for CO2 Hydrogenation and Cycloaddition.

Tairen Long, Yue Zhang, Zexing Cao

|Mar 24, 2025
Structural evolution and electronic properties of boron sulfides (B2S3) (n = 1-6): insights from DFT calculations.

Jingxin Hu, Lin Zhang, Zexing Cao

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Frequent Collaborators

7 joint publications

Binju Wang

6 joint publications

Lin Zhang

4 joint publications

Yirong Mo

3 joint publications

Yuzhuang Fu