Shu-Hua Xia
Lecturer, Ph. D (BeijingNormalUniversity)
Postal address:College of Life and Environmental Sciences, Minzu University of China, 27 Zhongguancun South Avenue, Haidian district, Beijing 100081, P. R. China
E-mail: shuhua_xia@mail.bnu.edu.cn
Teaching
Frontier in Chemistry, Structural Chemistry, Physical Chemistry
Research Interests
Theoretical and computational chemistry
Application of computational chemistry in Minority Medicinal Plants and photophysical and photochemical mechanism of chemical, biological systems
Representative papers
1. Shu-Hua Xia, Ganglong Cui, Wei-Hai Fang, and Walter Thiel. How does Photoisomerization Drive Peptide Folding and Unfolding? Insights from QM/MM and MM Dynamics Simulations.Angew. Chem. Int. Ed.2016,128,2107-2112.
2. Shu-Hua Xia, Bin-Bin Xie, Qiu Fang, Ganglong Cui, and Walter Thiel. Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations.Phys. Chem. Chem. Phys.2015,17, 9687-9697.
3. Shu-Hua Xia, Xiang-Yang Liu, Qiu Fang, and Ganglong Cui. Photodissociation Dynamics of CH3C(O)SH in Argon Matrix: A QM/MM Nonadiabatic Dynamics Simulation.J. Chem. Phys.2015,143, 194303-194313.
4. Shu-Hua Xia, Xiang-Yang Liu, Qiu Fang, and Ganglong Cui. Excited-State Ring-Opening Mechanism of Cyclic Ketones: A MSCASPT2//CASSCF Study.J. Phys. Chem. A2015,119, 3569-3576.
5. Li-Hong Liu, Dan Wu,Shu-Hua Xia*, and Ganglong Cui*. Theoretical Study on Photooxidation Mechanism of Ruthenium Complex [Ru(II)-(bpy)2(TMBiimH2)]2+with Molecular Oxygen.J. Comput. Chem.2016,37, 2212-2219.
6. Shu-Hua Xia, Wei-Hai Fang, Ganglong Cui and Chantal Daniel. A theoretical study of ruthenium complexes with 2,2’-biimidazole-like ligands: structural, optical and emissive properties.Photochem. Photobiol. Sci.2016,15, 1138-1147.
7. Wenwen Gong, Xinhui Liu,Shu-Hua Xia, Baocui Liang and Wei Zhang*. Abiotic Reduction of Trifluralin and Pendimethalin by Sulfides in Black-Carbon-Amended Coastal Sediments.J. Hazard. Mater.2016,310, 125–134.
