Tao's Group
Theoretical chemistry and materials

Publications

Representative Publications

1.Guohua Tao, “A multi-state trajectory method for non-adiabatic dynamics simulations”, J. Chem. Phys. 2016, 144 (9), 094108.

2.Guohua Tao, “Nonequilibrium and electron coupled lithium diffusion in LiFePO4: Nonadiabatic Dynamics with Multistate Trajectory Approach”, J. Phys. Chem. C 2016, 120 (13), 6938-6952.

3.Guohua Tao, “Electronically Nonadiabatic Dynamics in Singlet Fission: A Quasi-Classical Trajectory Simulation”, J. Phys. Chem. C 2014, 118 (31), 17299-17305.

4.Guohua Tao, “Electronically Non-Adiabatic Dynamics in Complex Molecular Systems: An Efficient and Accurate Semiclassical Solution”, J. Phys. Chem. A 2013, 117 (28), 5821-5825.

5.Feng Pan and Guohua Tao*, “Importance sampling including path correlation in semiclassical initial value representation calculations for time correlation functions”, J. Chem. Phys. 2013, 138 (9), 091101.

All Publications

  • 20. Guohua Tao, “Nonequilibrium and electron coupled lithium diffusion in LiFePO4: Nonadiabatic Dynamics with Multistate Trajectory Approach”, J. Phys. Chem. C 2016, 120 (13), 6938-6952.
  • 19. Guohua Tao, “A multi-state trajectory method for non-adiabatic dynamics simulations”, J. Chem. Phys. 2016, 144 (9), 094108.
  • 18. Boyang Hu, and Guohua Tao*, “Molecular Dynamics Simulations on Lithium Diffusion in LiFePO4: the effect of anti-site defects”, Journal of Materials Chemistry A, 2015, 3, 20399-20407.
  • 17. Guohua Tao, “Understanding Electronically Non-Adiabatic Relaxation Dynamics in Singlet Fission”, Journal of Chemical Theory and Computation, 2015, 11 (1), 28-36.
  • 16. Guohua Tao, “Bath Effect in Singlet Fission Dynamics”, J. Phys. Chem. C 2014,118 (47), 27258-27264.
  • 15. Guohua Tao, “Electronically Nonadiabatic Dynamics in Singlet Fission: A Quasi-Classical Trajectory Simulation”, J. Phys. Chem. C 2014, 118 (31), 17299-17305.
  • 14. Guohua Tao, “Efficient importance sampling in semiclassical initial value representation calculations for time correlation functions”, Theoretical Chemistry Accounts, 2014, 133, 1448.
  • 13. Guohua Tao, “Electronically Non-Adiabatic Dynamics in Complex Molecular Systems: An Efficient and Accurate Semiclassical Solution”, J. Phys. Chem. A 2013, 117 (28), 5821-5825.
  • 12. Feng Pan and Guohua Tao*, “Importance sampling including path correlation in semiclassical initial value representation calculations for time correlation functions”, J. Chem. Phys. 2013, 138 (9), 091101.
  • 11. Guohua Tao and William H. Miller, “Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. III. A state-resolved implementation to electronically non-adiabatic dynamics”, Molecular Physics, 111, 1987-1993 (2013).
  • 10. Guohua Tao and William H. Miller, “Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation”, J. Chem. Phys., 137, 124105 (2012).
  • 9. Guohua Tao and William H. Miller, “Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions”, J. Chem. Phys., 135, 024104 (2011).
  • 8. Joerg Tatchen, Eli Pollak, Guohua Tao, and William Miller, “Renormalization of the frozen Gaussian approximation to the quantum propagator”, J. Chem. Phys. 134, 134104 (2011).
  • 7. Guohua Tao and William H. Miller, “Semiclassical Description of Electronic Excitation Population Transfer in a Model Photosynthetic System” J. Phys. Chem. Lett. 1, 891 (2010).
  • 6. Guohua Tao and William H. Miller, “Gaussian Approximation for the Structure Function in Semiclassical Forward-Backward Initial Value Representations of Time Correlation Functions”, J. Chem. Phys., 131, 224107 (2009).
  • 5. Guohua Tao and William H. Miller, “Semiclassical description of vibrational quantum coherence in a three dimensional I2Arn(n<=6) cluster: A forward-backward initial value represetation implemetation”, J. Chem. Phys., 130, 184108 (2009).
  • 4. Guohua Tao and Richard M. Stratt, “Anomalously Slow Solvent Structural Relaxation Accompanying High-Energy Rotational Relaxation”, (James T. (Casey) Hynes Festschrift), J. Phys. Chem. B, 112, 369 (2008).
  • 3. Guohua Tao and Richard M. Stratt, “The Molecular Origins of Nonlinear Response in Solute Energy Relaxation: The Example of High-energy Rotational Relaxation”, J. Chem. Phys., 125, 114501, (2006).
  • 2. Amy C. Moskun, Askat E. Jailaubekov, Stephen E. Bradforth, Guohua Tao and Richard M. Stratt, “ Rotational Coherence and a Sudden Breakdown in Linear Response Seen in Room-Temperature Liquids”, Science, 311, 1907 (2006).
  • 1. Guohua Tao and Richard M. Stratt, “Why Does the Intermolecular Dynamics of Liquid Biphenyl so Closely Resemble that of Liquid Benzene? Molecular Dynamics Simulation of the Optical-Kerr-Effect Spectra”, J. Phys. Chem. B, 110, 976 (2006).