Xiang-Yuan Li
According to our database1,
Xiang-Yuan Li
authored at least 14 papers
between 1996 and 2011.
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Bibliography
2011
Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane.
J. Comput. Chem., 2011
2010
Identification of small molecule aggregators from large compound libraries by support vector machines.
J. Comput. Chem., 2010
J. Comput. Chem., 2010
2009
Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration.
J. Comput. Chem., 2009
2008
A study on orientation and absorption spectrum of interfacial molecules by using continuum model.
J. Comput. Chem., 2008
2006
Continuous medium theory for nonequilibrium solvation: IV. Solvent reorganization energy of electron transfer based on conductor-like screening model.
J. Comput. Chem., 2006
2005
Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity.
J. Comput. Chem., 2005
2004
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., 2004
Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium.
J. Comput. Chem., 2004
2002
Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes.
J. Comput. Chem., 2002
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.
J. Comput. Chem., 2001
Electron transfer between tryptophan and tyrosine: Theoretical calculation of electron transfer matrix element for intramolecular hole transfer.
J. Comput. Chem., 2001
1999
Electron transfer between biphenyl and biphenyl anion radicals: Reorganization energies and electron transfer matrix elements.
J. Comput. Chem., 1999
1996