Recent 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. 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

11. 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]

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 ]

* Corresponding Author(s)