Dongxia Zhao

13PUBLICATIONS
7CO-AUTHORS
Theoretical quantum chemistryMetal cluster chemistryMain group metal chemistryChemical thermodynamics and energeticsChemical and thermal processes in energy and combustion
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Publications (13)

|Sep 15, 2026
Quantum chemical topology based on the Kohn-Sham one-electron potential for investigating the reaction mechanisms of nitrogen-centered radicals.

|Sep 01, 2026
Accelerating KSpot Charge Evaluation in Nucleic Acids via ABEEM Polarizable Force Field.

|Jul 31, 2026
Structural Evolution of Hydrated Alkaline-Earth Metal Ion Clusters via Molecular Face Theory with Kohn-Sham One-Electron Potential.

|Feb 13, 2026
Quantum chemical insights into reactivity trends of half-sandwich Os(II), Ru(II), Ir(III) and Rh(III) complexes: hydrolysis, cysteine binding, and NADH oxidation from DFT analysis.

Wanrong Song, Hui Li, Na Xu

|Jun 30, 2025
Transition from Noncovalent Interaction to Covalent Bond Based on One-Electron Potential, Quantum Chemical Topology, and Molecular Face Theory.

Xin-Meng Liu, Dong-Xia Zhao, Zhong-Zhi Yang

|Apr 12, 2024
Origin of Enantioselectivity in Engineered Cytochrome c-Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations.

Hong Huang, Dong-Xia Zhao, Jian Zhao

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Frequent Collaborators

12 joint publications

Zhongzhi Yang

3 joint publications

Cui Liu

3 joint publications

Jian Zhao

2 joint publications

Chong-Li Zhao