Shuhua XIA
Position: Associate professor,
Address: 27 South Zhongguancun Street, Haidian District, Beijing
E-mail: shuhua_xia@muc.edu.cn
Website: https://www.researchgate.net/profile/Shuhua-Xia/research
Master Supervisor, Doctor of Science (Beijing Normal University) . She was awarded the Beijing Normal University Scholarship for Beijing Normal University Studies in 2016. She has published more than 30 research papers and served as a reviewer of journals such as Physical Chemistry Chemical Physics.
Teaching
“Physical chemistry”, “Structural chemistry” and “Frontiers in Chemistry”
Research Interests
Theoretical and computational chemistry in the study and application of photochemical reaction mechanisms in environmental, ecological, biological and chemical systems.
Scientific research projects
1. Young Science Foundation of National Natural Science Foundation of China: theoretical research on photochemical reaction mechanism of o-arylphenol compounds, 2018.01-2020.12, chair, completed;
2. Project of the Central University for Nationalities: theoretical research on the excited state proton transfer process of 2-naphthylphenol, 2019.01-2019.12, moderated, completed;
3. International (Regional) Cooperation and exchange project: QM/MM excited state method and its application in photochemistry of blue photoreceptors, 2015.01-2019.12, participated, completed;
4. Outstanding Youth Science Foundation Project: Theoretical and computational photochemistry, 2015.01-2017.12, participated, completed;
5. NSFC Youth Science Foundation Project: QM -LRB-AIMS)/MM non-adiabatic kinetic simulation of solution photochemical reactioJanuaryuary 2015-december 2017, participated, completed.
Publications
1. Jiahui Wu, Xinyu Zhang, Jinglin Xia, Zihao Zhou, and Shu-Hua Xia*,Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene, J. Phys. Chem. A, 2024, 128, 3801-3811.
2. Xiaohang Chen, XinYu Zhang, Juan Han, and Shu-Hua Xia*, Photochemical Mechanisms of Hydroxyquinoline Benzimidazole: Insights from Electronic Structure Calculations and Nonadiabatic Dynamics Simulations, J. Phys. Chem. A, 2024, 128, 1984-1992.
3. Shu-Hua Xia, Jihuan He, Zhuoqun Liu, Yunhan Liu, Yan Zhang, Yaoming Xie, Mitchell E. Lahm, Gregory H. Robinson, and Henry F. Schaefer III*, Structures and Energetics of E2H3+ (E = As, Sb, and Bi) Cations, J. Phys. Chem. A, 2024, 128, 563-571.
4. Xiaohang Chen, Wei Wang, Juan Han, Shu-Hua Xia*, Excited-state deactivation mechanisms of VIO system based on the non-adiabatic dynamics simulations, Chemical Physics, 2024, 581, 112251-112258.
5. Jiahui Wu, Jihuan He, Wei Wang, Xiaohang Chen and Shu-Hua Xia*, Excited-state relaxation mechanisms of 2,2’-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer? Phys. Chem. Chem. Phys., 2023, 25, 30679-30686.
6. Xiaohang Chen, Wei Wang, Dongyi Xiao, Shu-Hua Xia* and Yan Zhang* , Non-adiabatic dynamics simulations of the S1 excited-state relaxation of diacetyl phenylenediamine, Phys. Chem. Chem. Phys., 2023, 25, 19098-19105.
7. Peng Ling-Ya, Li Zi-Wen, Fang Qiu, Xie Bin-Bin, Xia Shu-Hua*, Cui Ganglong, Combined QM (MS-CASPT2)/MM studies on photocyclization and photoisomerization of a fulgide derivative in toluene solution, Phys. Chem. Chem. Phys., 2022, 24, 29918-29926.
8. Wu Jiahui, Chen Xiaohang, Xia Shu-Hua*, Cui Ganglong, Zhang Yan, Excited-state photochemistry dynamics of 2-(1-naphthyl) phenol: electronic structure calculations and non-adiabatic dynamics simulations, Phys. Chem. Chem. Phys., 2022, 24, 21358-21366.
9. Wu Jiahui, Chen Xiaohang, Peng Ling-Ya, Cui Ganglong, Xia Shu-Hua*, Excited-State Deactivation Mechanism of 3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazole: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations, J. Phys. Chem. A, 2022, 126, 4002-4012.
10. Liu Yan, Xia Shu-Hua*, Zhang Yan, Photochemical and photophysical properties of cis-stilbene molecule by electronic structure calculations and nonadiabatic surface-hopping dynamics simulations, Chem. Phys., 2020, 539, 110957-110965.
11. Xia Shu-Hua, Che Meng, Liu Yan, Zhang Yan, Cui Ganglong, Photochemical mechanism of 1,5-benzodiazepin-2-one: electronic structure calculations and nonadiabatic surface-hopping dynamics simulations, Phys. Chem. Chem. Phys., 2019, 21, 10086-10094.
12. Che Meng, Gao Yuan-Jun, Zhang Yan, Xia Shu-Hua*, Cui Ganglong, Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101, Phys. Chem. Chem. Phys., 2018, 20, 6524-6532.
13. Xia Shu-Hua, Cui Ganglong, Fang Wei-Hai, Thiel Walter, How does Photoisomerization Drive Peptide Folding and Unfolding? Insights from QM/MM and MM Dynamics Simulations, Angew. Chem. Int. Ed., 2016, 128, 2107-2112.
14. Liu Li-Hong, Wu Dan, Xia Shu-Hua*, Cui Ganglong, Theoretical Study on Photooxidation Mechanism of Ruthenium Complex [Ru(II)-(bpy)2(TMBiimH2)]2+with Molecular Oxygen, J. Comput. Chem., 2016, 37, 2212-2219.
15. Xia Shu-Hua, Fang Wei-Hai, Cui Ganglong, Daniel Chantal, A theoretical study of ruthenium complexes with 2,2’-biimidazole-like ligands: structural, optical and emissive properties, Photochem. Photobiol. Sci., 2016, 15, 1138-1147.
16. Xia Shu-Hua, Xie Bin-Bin, Fang Qiu, Cui Ganglong, Thiel Walter, Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations, Phys. Chem. Chem. Phys., 2015, 17, 9687-9697.
17. Xia Shu-Hua, Liu Xiang-Yang, Fang Qiu, Cui Ganglong, Photodissociation Dynamics of CH3C(O)SH in Argon Matrix: A QM/MM Nonadiabatic Dynamics Simulation, J. Chem. Phys., 2015, 143, 194303-194313.
18. Xia Shu-Hua, Liu Xiang-Yang, Fang Qiu, Cui Ganglong, Excited-State Ring-Opening Mechanism of Cyclic Ketones: A MSCASPT2//CASSCF Study, J. Phys. Chem. A, 2015, 119, 3569-3576.
19. Hai Hao, Xing Xuan, Li Si, Xia Shu-Hua, Xia Jianxin, Electrochemical oxidation of sulfamethoxazole in BDD anode system: Degradation kinetics, mechanisms and toxicity evaluation, Science of the Total Environment, 2020, 738, 109909.
20. Ai Yuejie, Zhao Chaofeng, Xing Jinlu, Liu Yang, Wang Zhangxia, Jin Jiaren, Xia Shu-Hua, Cui Ganglong, Wang Xiangke, Excited-State Decay Pathways of Flavin Molecules in Five Redox Forms: The Role of Conical Intersections, J. Phys. Chem. A, 2018, 122, 7954-7961.
21. Ai Yuejie, Xia Shu-Hua, Liao Rong-Zhen, Theoretical Studies on the Photochemistry of Pentose Aminooxazoline, a Hypothetical Intermediate Product in the Prebiotic Synthetic Scenario of RNA Nucleotides, J. Phys. Chem. B, 2016, 120, 9329-9337.
22. Gong Wenwen, Liu Xinhui, Xia Shu-Hua, Liang Baocui, Zhang Wei, Abiotic Reduction of Trifluralin and Pendimethalin by Sulfides in Black-Carbon-Amended Coastal Sediments, J. Hazard. Mater., 2016, 310, 125-134.
23. Liu Xiang-Yang, Chang Xue-Ping, Xia Shu-Hua, Cui Ganglong, Thiel Walter, Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of a Locked GFP Chromophore, J. Chem. Theory Comput., 2016, 12, 2, 753-764.
24. Xie Bin-Bin, Xia Shu-Hua, Chang Xue-Ping, Cui Ganglong, Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations, Phys. Chem. Chem. Phys., 2016,18, 403-413.
25. Xie Bin-Bin, Xia Shu-Hua, Liu Li-Hong, Cui Ganglong, Surface-Hopping Dynamics Simulations of Malachite Green: A Triphenylmethane Dye, J. Phys. Chem. A, 2015, 119, 5607-5617.
