Electron transfer integral between two zero-overlap states. - Xiang-Yuan Li; An-Min Tian; Fu-Cheng He; Guo-Sen Yan (J. Comput. Chem., 1996)

Electron transfer between biphenyl and biphenyl anion radicals: Reorganization energies and electron transfer matrix elements. - Xiang-Yuan Li; Fu-Cheng He (J. Comput. Chem., 1999)

Electron transfer between tryptophan and tyrosine: Theoretical calculation of electron transfer matrix element for intramolecular hole transfer. - Xiang-Yuan Li (J. Comput. Chem., 2001)

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. - Xiang-Yuan Li; Ji-Feng Liu (J. Comput. Chem., 2001)

Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes. - Xiang-Yuan Li; Chun-Xiu Hu (J. Comput. Chem., 2002)

Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium. - Xiang-Yuan Li; Ke-Xiang Fu (J. Comput. Chem., 2004)

Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single-sphere model for spectral shift. - Xiang-Yuan Li; Ke-Xiang Fu; Quan Zhu; Min-Hua Shan (J. Comput. Chem., 2004)

Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity. - Quan Zhu; Ke-Xiang Fu; Xiang-Yuan Li; Zhen Gong; Jian-Yi Ma (J. Comput. Chem., 2005)

Continuous medium theory for nonequilibrium solvation: IV. Solvent reorganization energy of electron transfer based on conductor-like screening model. - Ke-Xiang Fu; Quan Zhu; Xiang-Yuan Li; Zhen Gong; Jian-Yi Ma; Rong-Xing He (J. Comput. Chem., 2006)

A study on orientation and absorption spectrum of interfacial molecules by using continuum model. - Jian-Yi Ma; Jing-Bo Wang; Xiang-Yuan Li; Yao Huang; Quan Zhu; Ke-Xiang Fu (J. Comput. Chem., 2008)

Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration. - Cun-Xi Liu; Ze-Rong Li; Chong-Wen Zhou; Xiang-Yuan Li (J. Comput. Chem., 2009)

Accurate prediction of enthalpies of formation for a large set of organic compounds. - Cun-Xi Liu; Hai-Xia Wang; Ze-Rong Li; Chong-Wen Zhou; Hanbing Rao; Xiang-Yuan Li (J. Comput. Chem., 2010)

Identification of small molecule aggregators from large compound libraries by support vector machines. - Hanbing Rao; Ze-Rong Li; Xiang-Yuan Li; Xiaohua Ma 003; Choong Yong Ung; Hu Li; Xianghui Liu; Yuzong Chen 002 (J. Comput. Chem., 2010)

Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane. - Hua-Qing Yang; Chang-Wei Hu; Chao Gao; Meng-Yao Yang; Fang-Ming Li; Cai-Qin Li; Xiang-Yuan Li (J. Comput. Chem., 2011)