X
Xiaosong Li
Researcher at University of Washington
Publications - 292
Citations - 11492
Xiaosong Li is an academic researcher from University of Washington. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 49, co-authored 250 publications receiving 9133 citations. Previous affiliations of Xiaosong Li include Wayne State University & Nanjing University of Posts and Telecommunications.
Papers
More filters
Journal ArticleDOI
On the physical origin of blue-shifted hydrogen bonds.
TL;DR: For blue-shifted hydrogen-bonded systems, the hydrogen stretching frequency increases rather than decreases on complexation, and in computations at various levels of theory, the blue-shift in the archetypical system, F(3)C-H, is reproduced at the Hartree-Fock level, indicating that electron correlation is not the primary cause.
Journal ArticleDOI
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics
H. Bernhard Schlegel,Srinivasan S. Iyengar,Xiaosong Li,John M. Millam,Gregory A. Voth,Gustavo E. Scuseria,Michael J. Frisch +6 more
TL;DR: In this article, an extended Lagrangian is used to propagate the density matrix in a basis of atom centered Gaussian functions, and the results of trajectory calculations obtained by this method are compared with the Born-Oppenheimer approach (BO), in which the density is converged at each step rather than propagated.
Journal ArticleDOI
Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method.
Xiaosong Li,Michael J. Frisch +1 more
TL;DR: The hybrid method presented in this paper results in smooth, well-behaved optimization processes and the optimization speed is the fastest among the methods considered.
Journal ArticleDOI
Improved charge transport and absorption coefficient in indacenodithieno[3,2-b]thiophene-based ladder-type polymer leading to highly efficient polymer solar cells.
Yun-Xiang Xu,Chu-Chen Chueh,Hin-Lap Yip,Feizhi Ding,Yongxi Li,Chang-Zhi Li,Xiaosong Li,Wen-Chang Chen,Alex K.-Y. Jen +8 more
TL;DR: A novel ladder-type donor (IDTT) is developed by substituting the two outward thiophenes of the IDT donor with two thieno[3,2-b]thiophene, which improves electron delocalization along the polymer backbone and charge mobility.
Journal ArticleDOI
Ab initio Ehrenfest dynamics.
TL;DR: The amount of nonadiabaticity, suggested by the amplitude of the coherent progression of the excited and ground electronic states, is observed to be directly related to the strength of the electron-nuclear coupling and is seen to have a significant effect on the dynamics compared with the adiabatic approximation.