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夏淑华

【来源: | 发布日期:2016-11-01 】

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20多篇,担任Phys. Chem. Chem. Phys.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. 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.

2. 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.

3. 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.

4. 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.

5. 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.

6. 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.

7. 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.

8. 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.

9. 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.

10. 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.

11. 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.

12. 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.

13. 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.

14. 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.

15. 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.

16. 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.

17. 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.

18. 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.

19. 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.

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