Dongxia Zhao

10PUBLICATIONS
6CO-AUTHORS
Main group metal chemistryChemical thermodynamics and energeticsChemical and thermal processes in energy and combustionTheoretical quantum chemistrySurface water quality processes and contaminated sediment assessment
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Publications (10)

|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 <i>c</i>-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 <i>J</i>-coupling constants for Ala, Gly, and Val peptides demonstrated using ABEEM polarizable force field <i>in vacuo</i> and an aqueous solution.

Chao Zhang, Dong-Xia Zhao, Yue Feng

|May 21, 2021
Water-Mediated Oxidation of Guanine by a Repair Enzyme: Simulation Using the ABEEM Polarizable Force Field.

Cui Liu, Change Lv, Yu-Ying Yao

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Frequent Collaborators

9 joint publications

Zhong-Zhi Yang

3 joint publications

Cui Liu

2 joint publications

Chong-Li Zhao

1 joint publications

Jian Zhao