陶国华课题组
新能源材料人工设计重点实验室

文章著作


代表文章

5.  Guohua Tao, and Na Shen, “Mapping State Space to Quasiclassical Trajectory Dynamics in Coherence-Controlled Nonadiabatic Simulations for Condensed Phase Problems.”, J. Phys. Chem. A 2017, 121(8), 1734.

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

3.  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.

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

1.  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.

 

全部文章

2017

25. Guohua Tao*, “Multi-state trajectory approach to non-adiabatic dynamics: General formalism and the active state trajectory approximation”, J. Chem. Phys. 147(4), 044107.

24. Lianxi Hou, and Guohua Tao*, “A First-Principles Study of Bulk and Surface Sn-doped LiFePO4: the Role of Intermediate Valence Component in the Multivalent Doping”, Physica Status Solidi B, 2017, 1700041.

23.  Na Shen, and Guohua Tao*, “Charge Transfer and Interface Engineering of the Pentacene and MoS2 Monolayer Complex”, Advanced Materials Interfaces 2017, 4(6), 1601083.

22.  Guohua Tao, and Na Shen, “Mapping State Space to Quasiclassical Trajectory Dynamics in Coherence-Controlled Nonadiabatic Simulations for Condensed Phase Problems.” J. Phys. Chem. A 2017, 121(8), 1734.

2016

21.  Guohua Tao, “Coherence-Controlled Nonadiabatic Dynamics via State-Space Decomposition: A Consistent Way To Incorporate Ehrenfest and Born–Oppenheimer-Like Treatments of Nuclear Motion“, J. Phys. Chem. Lett. 2016, 7 (21), 4335-4339.

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.

2015

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.

2014

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.

2013

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, 2013, 111, 1987-1993

2012 and before

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. 2012, 137, 124105.

9.  Guohua Tao and William H. Miller, “Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions”, J. Chem. Phys. 2011, 135, 024104.

8.  Joerg Tatchen, Eli Pollak, Guohua Tao, and William Miller, “Renormalization of the frozen Gaussian approximation to the quantum propagator”, J. Chem. Phys. 2011, 134, 134104.

7.  Guohua Tao and William H. Miller, “Semiclassical Description of Electronic Excitation Population Transfer in a Model Photosynthetic System” J. Phys. Chem. Lett. 2010, 1, 891.

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. 2009, 131, 224107.

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. 2009, 130, 184108.

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, 2008, 112, 369.

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. 2006, 125, 114501.

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, 2006, 311, 1907.

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, 2006, 110, 976.