- Theoretical and Computational Chemistry
- Simulation of Complex Biological Systems and Enzyme Catalized Mechanism Research
Github Link: https://github.com/Alfred-YQLi & https://github.com/nnutcc
Publications
2026
7. Xueyi Ji; Ziyue Huang; Yingqi Li; Xi Chen; Jiawei Xu*; Haiyan Wei*, JMJD5 Dioxygenase Inhibition Mechanism by 2-Hydroxyglutarate: A QM/MM Study. ACS Physical Chemistry Au 2026, ASAP.
6. Zijian Chen; Yingqi Li; Xiaotian Zhang; Yong Wu*; Hongyan Ren*; Jiawei Xu*, Asynchronous Radical Addition-Coupled Two-Electron Transfer in P450-Catalyzed Arene Oxidation. ACS Organic & Inorganic Au 2026, ASAP.
5. Ziyue Huang; Yingqi Li; Xiaotian Zhang; Xi Chen; Jiawei Xu*; Haiyan Wei*, Elucidating the Oxygen-Activation Mechanism in Nonheme MnII-, FeII-, or CoII-Containing MOFs Mimicking FeII/2-Oxoglutarate-Dependent Complexes. Inorganic Chemistry 2026, 65 (22), 12206–12219.
4. Wei Deng#; Jiawei Xu#; Junyi Yu; Yingqi Li; Min Zhao; Xianfeng Huang*, Self-Driven-Formed Cu(III) Enables Rapid Decomplexation of Cu(II)-EDTA in UV/Peroxymonosulfate under Acidic Conditions. ACS ES&T Water 2026, 6 (2), 913–921.
2025
3. Ziwei Wang#; Yingqi Li#; Han Zhang; Nan Jiang*; Jiawei Xu*; Dongxia Zhu; Martin R. Bryce*, Non-Traditional Luminescent Polyurethanes of n–π Electron Hybrid Structures with Varying Separation of Aromatic Rings. ACS Applied Polymer Materials 2025, 7 (18), 12337–12344.
2. Yajie Meng; Ziyue Huang; Xi Chen; Yingqi Li; Xueyuan Yan*; Jiawei Xu*; Haiyan Wei*, Curvature-Influenced Electrocatalytic NRR Reactivity by Heme-like FeN4-Site on Carbon Materials. Molecules 2025, 30 (8), 1670.
1. Yajie Meng; Xi Chen; Yingqi Li; Yunlong Shang; Yulin Guo; Yong Wu*; Haiyan Wei*; Jiawei Xu*, Marcus Inverted Region in Organic Long-Persistent Luminescence Host–Guest Systems Designed from a Thermally Activated Delayed Fluorescence Molecule: A Mechanism Study. Journal of Materials Chemistry C 2025, 13 (1), 260–272.