Xiang-Yuan Li

14 papers Journal 14

Year	Rank	Type	Title / Venue / Authors
2011	J	`jnl`	Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane. J. Comput. Chem. Hua-Qing Yang, Chang-Wei Hu, Chao Gao, Meng-Yao Yang, Fang-Ming Li, Cai-Qin Li, Xiang-Yuan Li
2010	J	`jnl`	Accurate prediction of enthalpies of formation for a large set of organic compounds. J. Comput. Chem. Cun-Xi Liu, Hai-Xia Wang, Ze-Rong Li, Chong-Wen Zhou, Hanbing Rao, Xiang-Yuan Li
2010	J	`jnl`	Identification of small molecule aggregators from large compound libraries by support vector machines. J. Comput. Chem. Hanbing Rao, Ze-Rong Li, Xiang-Yuan Li, Xiaohua Ma, Choong Yong Ung, Hu Li, Xianghui Liu, Yuzong Chen
2009	J	`jnl`	Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration. J. Comput. Chem. Cun-Xi Liu, Ze-Rong Li, Chong-Wen Zhou, Xiang-Yuan Li
2008	J	`jnl`	A study on orientation and absorption spectrum of interfacial molecules by using continuum model. J. Comput. Chem. Jian-Yi Ma, Jing-Bo Wang, Xiang-Yuan Li, Yao Huang, Quan Zhu, Ke-Xiang Fu
2006	J	`jnl`	Continuous medium theory for nonequilibrium solvation: IV. Solvent reorganization energy of electron transfer based on conductor-like screening model. J. Comput. Chem. Ke-Xiang Fu, Quan Zhu, Xiang-Yuan Li, Zhen Gong, Jian-Yi Ma, Rong-Xing He
2005	J	`jnl`	Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity. J. Comput. Chem. Quan Zhu, Ke-Xiang Fu, Xiang-Yuan Li, Zhen Gong, Jian-Yi Ma
2004	J	`jnl`	Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium. J. Comput. Chem. Xiang-Yuan Li, Ke-Xiang Fu
2004	J	`jnl`	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. Xiang-Yuan Li, Ke-Xiang Fu, Quan Zhu, Min-Hua Shan
2002	J	`jnl`	Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes. J. Comput. Chem. Xiang-Yuan Li, Chun-Xiu Hu
2001	J	`jnl`	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. Xiang-Yuan Li, Ji-Feng Liu
2001	J	`jnl`	Electron transfer between tryptophan and tyrosine: Theoretical calculation of electron transfer matrix element for intramolecular hole transfer. J. Comput. Chem. Xiang-Yuan Li
1999	J	`jnl`	Electron transfer between biphenyl and biphenyl anion radicals: Reorganization energies and electron transfer matrix elements. J. Comput. Chem. Xiang-Yuan Li, Fu-Cheng He
1996	J	`jnl`	Electron transfer integral between two zero-overlap states. J. Comput. Chem. Xiang-Yuan Li, An-Min Tian, Fu-Cheng He, Guo-Sen Yan