Xiaosong Li

Representative Publications

A. Petrone, D. B. Lingerfelt, D. B. Williams-Young, X. Li, “Ab Initio Transient Vibrational Spectral Analysis.” J. Phys. Chem. Lett. 20167, 4501.

 

D. Williams-Young, F. Egidi, X. Li, “Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation.” J. Chem. Theory Comput. 201612, 5379.

 

D. Williams-Young, J. J. Goings, X. Li, “Accelerating Real-Time Time-Dependent Density Functional Theory with a Non-Recursive Chebyshev Expansion of the Quantum Propagator.” J. Chem. Theory Comput. 2016, 12, 5333.

 

A. Petrone, J. J. Goings, X. Li, “Quantum Confinement Effects on Optical Transitions in Nanodiamonds Containing Nitrogen Vacancies.” Phys. Rev. B 2016, 94, 165402.

 

G. Donati, D. B. Lingerfelt, A. Petrone, N. Rega, X. Li, ““Watching” Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics.” J. Phys. Chem. A 2016, 120, 7255–7261.

 

J. J. Goings, J. Kasper, F. Egidi, S. Sun, X. Li, “Real Time Propagation of the Exact Two Component Time-Dependent Density Functional Theory." J. Chem. Phys. 2016, 145, 104107.

 

F. Egidi, J. J. Goings, M. Frisch, X. Li, “Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures.” J. Chem. Theory Comput. 2016, 12, 3711.

 

J. J. Goings, X. Li, “An Atomic Orbital Based Real-Time Time-Dependent Density Functional Theory for Computing Electronic Circular Dichroism Band Spectra.” J. Chem. Phys. 2016, 144, 234102.

 

D. B. Lingerfelt, D. B. Williams-Young, A. Petrone, X. Li, “Direct Ab Initio (Meta-)Surface-Hopping Dynamics.” J. Chem. Theory Comput.2016, 12, 935–945.

 

Fischer, S. A.; Lingerfelt, D. B.; May, J. W.; Li, X. “Non-adiabatic Molecular Dynamics Investigation of Photoionization State Formation and Lifetime in Mn2+-Doped ZnO Quantum Dots.” Phys. Chem. Chem. Phys. 2014, 16, 17507.

 

Ding, F.; Guidez, E.; Aikens, C.; Li, X. “Quantum Coherent Plasmon in Silver Nanowires: a Real-time TDDFT Study.” J. Chem. Phys. 2014, 140, 244705.

 

Lestrange, P. J.; Ding, F.; Peng, B.; Trucks, G. W.; Frisch, M. J.; Li, X. “Density of States Guided Møller-Plesset Perturbation Theory.” J. Chem. Theory Comput. 2014, 10, 1910.

 

Goings, J. J.; Ding, F.; Li, X. “Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors.” Adv. Quantum Chem. 2014, 68, 77-86.

 

Peng, B.; Van Kuiken, B. E.; Li, X. “A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes.” J. Chem. Theory Comput. 2013, 9, 3933.

 

Chapman, C. T.; Liang, W.; Li, X. “Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative.” J. Phys. Chem. A 2013, 117, 2687.

 

Ding, F.; Van Kuiken, B.; Eichinger, B.; Li, X. “An Efficient Method for Calculating Dynamical Hyperpolarizabilities using Real-time Time-dependent Density Functional Theory.” J. Chem. Phys. 2013, 138, 064104.

 

Nguyen, P.; Ding, F.; Fischer, S. A.; Liang, W.; Li, X. “Solvated First-principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation.” J. Phys. Chem. Lett. 2012, 3, 2898.

 

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 Nonperturbative Electronic Dynamics Using the Time-dependent Hartree-Fock and Time-dependent Kohn-Sham.” 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 Two-Component 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.

 

Smith, S. M.; Li, X.; Markevitch, A. N.; Romanov, D. A.; Levis, R. J.; Schlegel, H. B. "Numerical Simulation of Nonadiabatic 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 Nonadiabatic 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.

 

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

 

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.; 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.

 

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: Propagating the Density Matrix with Gaussian Orbitals. III. 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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