Theoretical studies on pyridoxal 5'-phosphate-dependent transamination of alpha-amino acids. - Rong-Zhen Liao; Wan-Jian Ding; Jian-Guo Yu; Wei-Hai Fang; Ruo-Zhuang Liu (J. Comput. Chem., 2008)

Theoretical studies of spin state-specific [2 + 2] and [5 + 2] photocycloaddition reactions of n-(1-penten-5-yl)maleimide. - Xiang-Yang Liu; Pin Xiao; Wei-Hai Fang; Ganglong Cui (J. Comput. Chem., 2017)

Mechanism of the O2(1Δg) generation from the Cl2/H2O2 basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation. - Ya-Ting Wang; Xiang-Yang Liu; Wei-Hai Fang (J. Comput. Chem., 2019)

Development of Coarse-Grained Force Field by Combining Multilinear Interpolation Technique and Simplex Algorithm. - Mingwei Wan; Junjie Song; Wenli Li; Lianghui Gao; Wei-Hai Fang (J. Comput. Chem., 2020)

Understanding the Excited-State Relaxation Mechanisms of Xanthophyll Lutein by Multi-configurational Electronic Structure Calculations. - Bo-Wen Yin; Jie-Lei Wang; Pu-Jie Xue; Teng-Shuo Zhang; Bin-Bin Xie; Lin Shen; Wei-Hai Fang (J. Chem. Inf. Model., 2023)