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Xiang-Yuan Li
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2010 – 2019
- 2011
- [j14]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): 3440-3455 (2011) - 2010
- [j13]Hanbing Rao, Ze-Rong Li, Xiang-Yuan Li, Xiao Hua Ma, Choong Yong Ung, Hu Li, Xianghui Liu, Yuzong Chen
:
Identification of small molecule aggregators from large compound libraries by support vector machines. J. Comput. Chem. 31(4): 752-763 (2010) - [j12]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): 2585-2592 (2010)
2000 – 2009
- 2009
- [j11]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): 1007-1015 (2009) - 2008
- [j10]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): 198-210 (2008) - 2006
- [j9]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): 368-374 (2006) - 2005
- [j8]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): 399-409 (2005) - 2004
- [j7]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): 500-509 (2004) - [j6]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): 835-842 (2004) - 2002
- [j5]Xiang-Yuan Li, Chun-Xiu Hu:
Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes. J. Comput. Chem. 23(9): 874-886 (2002) - 2001
- [j4]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): 565-579 (2001) - [j3]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): 1067-1081 (2001)
1990 – 1999
- 1999
- [j2]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): 597-603 (1999) - 1996
- [j1]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): 1108-1111 (1996)
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