夏淑华
汉族，副教授，硕士生导师，理学博士（北京师范大学）。曾获2016年北京师范大学优秀毕业生，北京师范大学学业一等奖学金。近年来在Angew. Chem. Int. ed., Phys. Chem. Chem. Phys.等重要期刊发表研究论文30多篇，担任Physical Chemistry Chemical Physics等期刊审稿人。
通信地址：北京市海淀区中关村南大街27号
邮箱：shuhua_xia@muc.edu.cn
个人主页：https://www.researchgate.net/profile/Shuhua-Xia/research
讲授课程
《物理化学》、《结构化学》、《化学前沿》
主要研究方向
理论与计算化学在环境、生态、生物和化学体系中光化学反应机理的研究及应用。
主持及参与的科研项目
1. 国家自然科学基金青年科学基金项目：邻芳基苯酚类化合物光化学反应机理的理论研究，2018.01-2020.12，主持，已结题；
2. 中央民族大学青年教师科研能力提升计划项目：2-萘基苯酚激发态质子转移过程的理论研究，2019.01-2019.12，主持，已结题；
3. 国际(地区)合作与交流项目：QM/MM 激发态方法及其在蓝光受体光化学中的应用，2015.01-2019.12，参加，已结题；
4. 优秀青年科学基金项目：理论及计算光化学，2015.01-2017.12，参加，已结题；
5. 国家自然科学基金青年科学基金项目：溶液光化学反应的QM(AIMS)/MM 非绝热动力学模拟，2015.01-2017.12，参加，已结题。
代表性论文
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.
