Xiaosong Li

Representative Publications

Li, X. and Frisch, M. J., "Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method". J. Chem. Theory. Comput., 2006. 2: 835.

 

Li, X., Tully, J. C., Schlegel, H. B., and Frisch, M. J., "Ab Initio Ehrenfest Dynamics". J. Chem. Phys., 2005.

 

Li, X., Smith, S. M., Markevitch, A. N., Romanov, D. A., Levis, R. J., and Schlegel, H. B., "A Time-Dependent Hartree-Fock Approach for Studying the Electronic Optical Response of Molecules in Intense Fields". Phys. Chem. Chem. Phys., 2005. 7: 233.

 

Li, X. and Schlegel, H. B., "Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation". J. Phys. Chem. A, 2004. 108: 468.

 

Li, X., Millam, J. M., Scuseria, G. E., Frisch, M. J., and Schlegel, H. B., "Density Matrix Search Using Direct Inversion in the Iterative Subspace as a Linear Scaling Alternative to Diagonalization in Electronic Structure Calculations". J. Chem. Phys., 2003. 119: 7651.

 

Smith, S. M., Li, X., Markevitch, A. N., Romanov, D. A., Levis, R. J., and Schlegel, H. B., "A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime 2: Linear Polyene Cations". J. Phys. Chem. A, 2005. 109: 10527.

 

Smith, S. M., Li, X., Markevitch, A. N., Romanov, D. A., Levis, R. J., and Schlegel, H. B., "A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes". J. Phys. Chem. A, 2005. 109: 5176.

 

Li, J., Li, X., Shaik, S., and Schlegel, H. B., "Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O.-+CH3Cl". J. Phys. Chem. A, 2004. 108: 8526.

 

Smith, S. M., Markevitch, A. N., Romanov, D. A., Li, X., Levis, R. J., and Schlegel, H. B., "Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations". J. Phys. Chem. A, 2004. 108: 11063.

 

Li, X., Anand, S., Millam, J. M., and Schlegel, H. B., "An Ab Initio Direct Classical Trajectory Study of S-Tetrazine Photodissociation". Phys. Chem. Chem. Phys., 2002. 4: 2554.

 

Li, X., Liu, L., and Schlegel, H. B., "On the Physical Origin of Blue-Shifted Hydrogen Bonds". J. Am. Chem. Soc., 2002. 124: 9639.

 

Schlegel, H. B., Iyengar, S. S., Li, X., Millam, J. M., Voth, G. A., Scuseria, G. E., and Frisch, M. J., "Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. Iii. Comparison with Born-Oppenheimer Dynamics". J. Chem. Phys., 2002. 117: 8694.

 

Li, X., Millam, J. M., and Schlegel, H. B., "Glyoxal Photodissociation. An Ab Initio Direct Classical Trajectory Study of C2H2O2 -> H2+2CO". J. Chem. Phys., 2001. 114: 8897.

 

Li, X., Millam, J. M., and Schlegel, H. B., "Glyoxal Photodissociation. II. An Ab Initio Direct Classical Trajectory Study of C2H2O2 -> CO+H2CO". J. Chem. Phys., 2001. 115: 6907.

 

Li, X. and Schlegel, H. B., "Photodissociation of Glyoxal: Resolution of a Paradox". J. Chem. Phys., 2001. 114: 8.

 

Li, X., Millam, J. M., and Schlegel, H. B., "Ab Initio Molecular Dynamics Studies of the Photodissociation of Formaldehyde, H2CO -> H2+CO: Direct Classical Trajectory Calculations by MP2 and Density Functional Theory". J. Chem. Phys., 2000. 113: 10062.

 

Back to Research Interests

Back to Research Interests

Awards & Activities

Graduate Dissertation Fellowship, Wayne State University, 2003

Dan Trivich Memorial Award, Wayne State University, 2003

Thomas C. Rumble Fellowship, Wayne State University, 2002

Outstanding Student Leadership Award, University of Science and Technology of China, 1998

National Award for Major Scientific and Technological Contributions, the Bureau of Education, China, 1997

Award for Achievement in College Education, the Academy of Science, China, 1997

Guang-Hua Fellowship, University of Science and Technology of China, 1997

Outstanding Undergraduate Student Award, University of Science and Technology of China, 1995, 1998

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