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Last update: 22 March 2006

Xiaosong Li

Email: li@chem.washington.edu

Assistant Professor, University of Washington
Ph.D, Physical Chemistry (Quantum), Wayne State University, 2003
B.Sc., University of Science and Technology of China, China, 1999

Contributions to Gaussian: Ab initio direct dynamics; linear scaling SCF using direct inversion in the iterative subspace; first order simultaneous optimization

• Development and applications of ab initio direct dynamics
• Simultaneous optimization of nuclear coordinates and wavefunction
• Ehrenfest dynamics

XS. Li ,J. M. Millam, G. E. Scuseria, M. J. Frisch, and H. B. Schlegel, "Linear scaling direct inversion in the Iterative space for first principles electronic structure" J. Chem. Phys., 119, (2003), 7651

H. B. Schlegel, S. S. Iyengar, XS. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, "Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics" J. Chem. Phys., 117, (2002), 8694

XS. Li, L. Liu, and H. B. Schlegel, "On the physical origin of blue-shifted hydrogen bonds" J. Am. Chem. Soc., 124, (2002), 9639

XS. Li and H. B. Schlegel, "Photodissociation of glyoxal: Resolution of a paradox" J. Chem. Phys., 114, (2001), 8

XS. Li, J. M. Millam, and H. B. Schlegel, "Glyoxal photodissociation. An ab initio direct classical trajectory study of C2H2O2 -> H2+2 CO" J. Chem. Phys., 114, (2001), 8897

X. Li, J. M. Millam, and H. B. Schlegel, "Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O -> CO+H2CO" J. Chem. Phys., 115, (2001), 6907