Full Publications

1. Xinzijian Liu, Jian Liu, "Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water", Molecular Physics [https://doi.org/10.1080/00268976.2018.1434907 Invited article for the special topic issue "Molecular Physics in China"] Free eprints

2. Dezhang Li, Zifei Chen, Zhijun Zhang, Jian Liu, "Understanding molecular dynamics with stochastic processes via real or virtual dynamics", Chinese Journal of Chemical Physics, 30, 735 (2017) [http://dx.doi.org/10.1063/1674-0068/30/cjcp1711223 Invited article for the CJCP special topic issue on "Dynamics"]

3. Xinzijian Liu, Jian Liu, "Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems", Journal of Chemical Physics, 148, 102319 (2018) [https://doi.org/10.1063/1.5005059 Invited article for the JCP special topic issue on "Nuclear Quantum Effects"]

4. Dezhang Li, Xu Han, Yichen Chai, Cong Wang, Zhijun Zhang, Zifei Chen, Jian Liu, Jiushu Shao, "Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics", Journal of Chemical Physics, 147, 184104 (2017) [https://doi.org/10.1063/1.4996204] Supplementary material

5. Zhijun Zhang, Xinzijian Liu, Zifei Chen, Haifeng Zheng, Kangyu Yan, Jian Liu, "A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics", Journal of Chemical Physics, 147, 034109 (2017) [http://dx.doi.org/10.1063/1.4991621] Supplementary material

6. Jian Liu,"Isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian with only 1-electron interactions", Journal of Chemical Physics, 146, 024110 (2017) [http://dx.doi.org/10.1063/1.4973708]

7. Jian Liu,"A unified theoretical framework for mapping models for the multi-state Hamiltonian", Journal of Chemical Physics, 145, 204105 (2016) [http://dx.doi.org/10.1063/1.4967815]

8. Jian Liu, Dezhang Li, Xinzijian Liu, "A simple and accurate algorithm for path integral molecular dynamics", Journal of Chemical Physics, 145, 024103 (2016) [http://dx.doi.org/10.1063/1.4954990] Supplementary material

9. Jian Liu, Zhijun Zhang, "Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane", Journal of Chemical Physics, 144, 034307 (2016) [http://dx.doi.org/10.1063/1.4939953]

10. Jian Liu, Dezhang Li, Xinzijian Liu, "Further study of path integral Liouville dynamics", Scientia Sinica Chimica, 46, 27 (2016) [http://dx.doi.org/10.1360/N032015-00143 Invited article for the special issue for the Festschrift for Professor Lemin Li's 80th birthday]

11. Lihong Liu, Jian Liu, Todd Martinez, "Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base", Journal of Physical Chemistry B, 120, 1940 (2016) [http://dx.doi.org/10.1021/acs.jpcb.5b09838] Supporting Information

12. Jian Liu, "Recent advances in the linearized semiclassical initial value representation/classical Wigner model for the thermal correlation function", International Journal of Quantum Chemistry, 117(11), 657-670 (2015) [http://onlinelibrary.wiley.com/doi/10.1002/qua.24872/full Cover of this issue. Invited contribution to the special issue “Theoretical Chemsitry in China”.]

13. Jian Liu, "Path integral Liouville dynamics for thermal equilibrium systems", Journal of Chemical Physics, 140, 224107 (2014) [https://doi.org/10.1063/1.4881518 ]

14. Jian Liu, “Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics”, Journal of Chemical Physics, 134, 194110 (2011) [http://dx.doi.org/10.1063/1.3589406 ]

15. Jian Liu, William H. Miller, “An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics: II. Thermal correlation functions”, Journal of Chemical Physics, 134, 104102 (2011) [http://dx.doi.org/10.1063/1.3555274 ]

16. Jian Liu, William H. Miller, “An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics: I. Theories”, Journal of Chemical Physics, 134, 104101 (2011) [http://dx.doi.org/10.1063/1.3555273 ]

17. Jian Liu, William H. Miller, Georgios S. Fanourgakis, Sotiris S. Xantheas, Imoto Sho, and Shinji Saito “Insights in quantum dynamical effects in the Infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field”, Journal of Chemical Physics, 135, 244503 (2011) [http://dx.doi.org/10.1063/1.3670960 ]

18. Jian Liu, Berni J. Alder, William H. Miller, “A semiclassical study of the thermal conductivity of low temperature liquids” Journal of Chemical Physics, 135, 114105 (2011) [http://dx.doi.org/10.1063/1.3639107 ]

19. Jian Liu, William H. Miller, Francesco Paesani, Wei Zhang, and David Case, “Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum” Journal of Chemical Physics, 131, 164509 (2009) [http://dx.doi.org/10.1063/1.3254372 ]

20. Jian Liu, William H. Miller, “A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids”, Journal of Chemical Physics, 131, 074113 (2009) [http://dx.doi.org/10.1063/1.3202438 ]

21. Jian Liu, William H. Miller, “Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation”, Journal of Chemical Physics, 129, 124111 (2008) [http://dx.doi.org/10.1063/1.2981065 ]

22. Jian Liu, William H. Miller, “Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic scattering from liquid para-hydrogen”, Journal of Chemical Physics, 128, 144511 (2008) [http://dx.doi.org/10.1063/1.2889945 ]

23. Jian Liu, William H. Miller, “Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems”, Journal of Chemical Physics, 127, 114506 (2007) [http://dx.doi.org/10.1063/1.2774990 ]

24. Jian Liu, William H. Miller, “Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation”, Journal of Chemical Physics, 126, 234110 (2007) [http://dx.doi.org/10.1063/1.2743023 ]

25. Jian Liu, William H. Miller, “Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions”, Journal of Chemical Physics, 125, 224104 (2006) [http://dx.doi.org/10.1063/1.2395941 ]

26. Jian Liu, Akira Nakayama, Nancy Makri, “Long-time behavior of quantized distributions in forward-backward semiclassical dynamics”, Molecular Physics, 104, 1267 (2006) [http://dx.doi.org/10.1080/00268970500525754 ]

27. Jian Liu, Nancy Makri, “Symmetries and detailed balance in forward-backward semiclassical dynamics”, Chemical Physics, 322, 23 (2006) [http://dx.doi.org/10.1016/j.chemphys.2005.08.010 ]

28. Jian Liu, Nancy Makri, “Bohm’s formulation in imaginary time: Estimation of energy eigenvalues”, Molecular Physics, 103, 1083 (2005) [http://dx.doi.org/10.1080/00268970512331339387 ]

29. Jian Liu, Nancy Makri, “Monte Carlo Bohmian dynamics from trajectory stability properties”, Journal of Physical Chemistry A, 108, 5408 (2004) [http://dx.doi.org/10.1021/jp040149n ]