Dongxia Zhao

11PUBLICATIONS
7CO-AUTHORS
Metal cluster chemistryMain group metal chemistryChemical thermodynamics and energeticsChemical and thermal processes in energy and combustionTheoretical quantum chemistry
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Publications (11)

|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

|Mar 17, 2023
Atomic charges in molecules defined by molecular real space partition into atomic subspaces.

Jian Zhao, Zun-Wei Zhu, Dong-Xia Zhao

|Feb 08, 2022
Energetics and J-coupling constants for Ala, Gly, and Val peptides demonstrated using ABEEM polarizable force field in vacuo and an aqueous solution.

Chao Zhang, Dong-Xia Zhao, Yue Feng

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Frequent Collaborators

10 joint publications

Zhongzhi Yang

3 joint publications

Cui Liu

2 joint publications

Chong-Li Zhao

2 joint publications

Jian Zhao