Xiaosong Li

Representative Publications

Badaeva, E.; May, J. W.; Ma, J.; Gamelin, D. R.; Li, X. “Characterizations of Excited-state Magnetic Exchange in Mn2+-doped ZnO Quantum Dots using Time-Dependent Density Functional Theory.” J. Phys. Chem. C 2011, 115, 20986.


Liang, W.; Li, X.; Dalton, L. R.; Robinson, B. H.; Eichinger, B. E. “Solvents Level Dipole Moments.” J. Phys. Chem. B 2011, 115, 12566.


Liang, W.; Fischer, S. A.; Frisch, M. J.; Li, X. “Energy-specific linear response TDHF/TDDFT for calculating high-energy excited states.” J. Chem. Theory Comput. 2011, 7, 3540.


Ding, F.; Liang, W.; Chapman, C. T.; Li, X. “On the Gauge Invariance of the Time-dependent Hartree-Fock and Kohn-Sham Electronic Dynamic.” J. Chem. Phys. 2011, 135, 164101.


Fischer, S. A.; Chapman, C. T.; Li, X. “Surface Hopping with Ehrenfest Excited Potential,” J. Chem. Phys. 2011, 135, 144102.


Chapman, C. T.; Liang, W.; Li, X. “Ultrafast Coherent Electron-hole Separation Dynamics in a Fullerene Derivative.” J. Phys. Chem. Lett. 2011, 2, 1189.


Liang, W.; Chapman, C. T.; Li, X. “Efficient First-Principles Electronic Dynamics.” J. Chem. Phys. 2011, 134, 184102.


Bale, D. H.; Eichinger, B. E.; Liang, W.; Li, X.; Dalton, L. R.; Robinson, B. H.; Reid, P. J. “Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores.” J. Phys. Chem. B 2011, 115, 3505.


Chapman, C. T.; Liang, W.; Li, X. “Open-system Electronic Dynamics and Thermalized Electronic Structure.” J. Chem. Phys. 2011, 134, 024118.

 

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.; Frisch, M. J. "Ab Initio Ehrenfest Dynamics." J. Chem. Phys. 2005, 123, 084106.

 

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

 

Smith, S. M.; Li, X.; Markevitch, A. N.; Romanov, D. A.; Levis, R. J.; 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.; 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.; 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.; 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.; 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.; Frisch, M. J. "Ab Initio Molecular Dynamics: I. Propagating the Density Matrix with Gaussian Orbitals. II. Comparison with Born-Oppenheimer Dynamics." J. Chem. Phys. 2002, 117, 8694.

 

Li, X.; Millam, J. M.; 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.; 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.; 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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