Xiang-Yuan Li

Publication Activity (10 Years)

Years Active: 1996-2011
Publications (10 Years): 0

Publications

Hua-Qing Yang, Chang-Wei Hu, Chao Gao, Meng-Yao Yang, Fang-Ming Li, Cai-Qin Li, Xiang-Yuan Li
Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane. J. Comput. Chem. 32 (16) (2011)
Hanbing Rao, Ze-Rong Li, Xiang-Yuan Li, Xiao Hua Ma, Choong Yong Ung, Hu Li, Xianghui Liu, Yu Zong Chen
Identification of small molecule aggregators from large compound libraries by support vector machines. J. Comput. Chem. 31 (4) (2010)
Cun-Xi Liu, Hai-Xia Wang, Ze-Rong Li, Chong-Wen Zhou, Hanbing Rao, Xiang-Yuan Li
Accurate prediction of enthalpies of formation for a large set of organic compounds. J. Comput. Chem. 31 (14) (2010)
Cun-Xi Liu, Ze-Rong Li, Chong-Wen Zhou, Xiang-Yuan Li
Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration. J. Comput. Chem. 30 (7) (2009)
Jian-Yi Ma, Jing-Bo Wang, Xiang-Yuan Li, Yao Huang, Quan Zhu, Ke-Xiang Fu
A study on orientation and absorption spectrum of interfacial molecules by using continuum model. J. Comput. Chem. 29 (2) (2008)
Ke-Xiang Fu, Quan Zhu, Xiang-Yuan Li, Zhen Gong, Jian-Yi Ma, Rong-Xing He
Continuous medium theory for nonequilibrium solvation: IV. Solvent reorganization energy of electron transfer based on conductor-like screening model. J. Comput. Chem. 27 (3) (2006)
Quan Zhu, Ke-Xiang Fu, Xiang-Yuan Li, Zhen Gong, Jian-Yi Ma
Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity. J. Comput. Chem. 26 (4) (2005)
Xiang-Yuan Li, Ke-Xiang Fu
Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium. J. Comput. Chem. 25 (4) (2004)
Xiang-Yuan Li, Ke-Xiang Fu, Quan Zhu, Min-Hua Shan
Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single-sphere model for spectral shift. J. Comput. Chem. 25 (6) (2004)
Xiang-Yuan Li, Chun-Xiu Hu
Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes. J. Comput. Chem. 23 (9) (2002)
Xiang-Yuan Li
Electron transfer between tryptophan and tyrosine: Theoretical calculation of electron transfer matrix element for intramolecular hole transfer. J. Comput. Chem. 22 (6) (2001)
Xiang-Yuan Li, Ji-Feng Liu
A theoretical study of solvent effect and reaction mechanism of electron transfer reaction between indole side chain and phenol side chain of peptide involving tryptophan and tyrosine. J. Comput. Chem. 22 (10) (2001)
Xiang-Yuan Li, Fu-Cheng He
Electron transfer between biphenyl and biphenyl anion radicals: Reorganization energies and electron transfer matrix elements. J. Comput. Chem. 20 (6) (1999)
Xiang-Yuan Li, An-Min Tian, Fu-Cheng He, Guo-Sen Yan
Electron transfer integral between two zero-overlap states. J. Comput. Chem. 17 (9) (1996)