All Stories

  1. Constraint Coordinate-Momentum Phase Space Formulations for Finite-State Quantum Systems: The Relation between Commutator Variables and Complex Stiefel Manifolds

    Article • Fundamental Research, September 2025, Elsevier

    Professor JIAN LIU

  2. Recent Developments in Amber Biomolecular Simulations

    Article • Journal of Chemical Information and Modeling, July 2025, American Chemical Society (ACS)

    Professor JIAN LIU

  3. An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric–Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations

    Article • Journal of Chemical Theory and Computation, June 2025, American Chemical Society (ACS)

    Professor JIAN LIU

  4. Twin-Space Representation of Classical Mapping Model in the Constraint Phase Space Representation: Numerically Exact Approach to Open Quantum Systems

    Article • Journal of Chemical Theory and Computation, June 2025, American Chemical Society (ACS)

    Professor JIAN LIU

  5. Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics

    Article • Journal of Chemical Theory and Computation, April 2025, American Chemical Society (ACS)

    Professor JIAN LIU

  6. Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space

    Article • The Journal of Physical Chemistry Letters, May 2024, American Chemical Society (ACS)

    Professor JIAN LIU

  7. A novel class of phase space representations for the exact population dynamics of two-state quantum systems and the relation to triangle window functions

    Article • Chinese Journal of Chemical Physics, April 2024, American Institute of Physics

    Professor JIAN LIU

  8. Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest

    Article • The Journal of Physical Chemistry Letters, January 2024, American Chemical Society (ACS)

    Professor JIAN LIU

  9. Correction to “Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics”

    Article • The Journal of Physical Chemistry A, January 2024, American Chemical Society (ACS)

    Professor JIAN LIU

  10. AmberTools

    Article • Journal of Chemical Information and Modeling, October 2023, American Chemical Society (ACS)

    Professor JIAN LIU

  11. Restriction of crossing conical intersections: the intrinsic mechanism of aggregation-induced emission

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor JIAN LIU

  12. Cover Image, Volume 12, Issue 6

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, November 2022, Wiley

    Professor JIAN LIU

  13. Transition Path Flight Times and Nonadiabatic Electronic Transitions

    Article • The Journal of Physical Chemistry Letters, July 2022, American Chemical Society (ACS)

    Professor JIAN LIU

  14. Coherent state representation of thermal correlation functions with applications to rate theory

    Article • The Journal of Chemical Physics, June 2022, American Institute of Physics

    Eli Pollak, Professor JIAN LIU

  15. Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian

    Article • The Journal of Physical Chemistry B, June 2022, American Chemical Society (ACS)

    Professor JIAN LIU

  16. Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator

    Article • Chinese Journal of Chemical Physics, June 2022, American Institute of Physics

    Professor JIAN LIU

  17. New phase space formulations and quantum dynamics approaches

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, May 2022, Wiley

    Professor JIAN LIU

  18. Accelerating ab initio QM/MM Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semi-empirical QM/MM Hamiltonian

    Article • April 2022, American Chemical Society (ACS)

    Professor JIAN LIU

  19. Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations

    Article • Chinese Journal of Chemical Physics, December 2021, American Institute of Physics

    Professor JIAN LIU

  20. Unified Formulation of Phase Space Mapping Approaches for Nonadiabatic Quantum Dynamics

    Article • Accounts of Chemical Research, November 2021, American Chemical Society (ACS)

    Professor JIAN LIU

  21. Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics

    Article • The Journal of Physical Chemistry A, August 2021, American Chemical Society (ACS)

    Professor JIAN LIU

  22. Machine learning phase space quantum dynamics approaches

    Article • The Journal of Chemical Physics, May 2021, American Institute of Physics

    Professor JIAN LIU

  23. Negative Zero-Point-Energy Parameter in the Meyer–Miller Mapping Model for Nonadiabatic Dynamics

    Article • The Journal of Physical Chemistry Letters, March 2021, American Chemical Society (ACS)

    Professor JIAN LIU

  24. Path integral Liouville dynamics simulations of vibrational spectra of formaldehyde and hydrogen peroxide

    Article • Chinese Journal of Chemical Physics, October 2020, American Institute of Physics

    Professor JIAN LIU

  25. Efficient “Middle” Thermostat Scheme for the Quantum/Classical Canonical Ensemble via Molecular Dynamics

    Article • January 2020, Springer Science + Business Media

    Professor JIAN LIU

  26. Mechanistic Study of Oxygen Reduction at Liquid/Liquid Interfaces by Hybrid Ultramicroelectrodes and Mass Spectrometry

    Article • Journal of the American Chemical Society, July 2019, American Chemical Society (ACS)

    Professor JIAN LIU

  27. A new perspective for nonadiabatic dynamics with phase space mapping models

    Article • The Journal of Chemical Physics, July 2019, American Institute of Physics

    Professor JIAN LIU, Xin He

  28. Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics

    Article • The Journal of Physical Chemistry A, May 2019, American Chemical Society (ACS)

    Professor JIAN LIU

  29. A semiclassical initial-value representation for quantum propagator and boltzmann operator

    Article • Journal of Computational Chemistry, December 2018, Wiley

    Professor JIAN LIU

  30. A leap-frog algorithm-based efficient unified thermostat scheme for molecular dynamics

    Article • Chinese Science Bulletin (Chinese Version), November 2018, Science China Press., Co. Ltd.

    Professor JIAN LIU

  31. Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach

    Article • Chinese Journal of Chemical Physics, August 2018, American Institute of Physics

    Professor JIAN LIU

  32. Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems

    Article • The Journal of Chemical Physics, March 2018, American Institute of Physics

    Professor JIAN LIU

  33. Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water

    Article • Molecular Physics, February 2018, Taylor & Francis

    Professor JIAN LIU

  34. Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics

    Article • Chinese Journal of Chemical Physics, December 2017, American Institute of Physics

    Professor JIAN LIU

  35. Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics

    Article • The Journal of Chemical Physics, November 2017, American Institute of Physics

    Professor JIAN LIU

  36. A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics

    Article • The Journal of Chemical Physics, July 2017, American Institute of Physics

    Professor JIAN LIU

  37. Isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian with only 1-electron interactions

    Article • The Journal of Chemical Physics, January 2017, American Institute of Physics

    Professor JIAN LIU

  38. A unified theoretical framework for mapping models for the multi-state Hamiltonian

    Article • The Journal of Chemical Physics, November 2016, American Institute of Physics

    Professor JIAN LIU

  39. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat

    Article • The Journal of Chemical Physics, July 2016, American Institute of Physics

    Professor JIAN LIU

  40. Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Modeltrans-Protonated Schiff Base

    Article • The Journal of Physical Chemistry B, March 2016, American Chemical Society (ACS)

    Professor JIAN LIU, Todd Martinez

  41. Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

    Article • The Journal of Chemical Physics, January 2016, American Institute of Physics

    Professor JIAN LIU

  42. Further study of path integral Liouville dynamics

    Article • Scientia Sinica Chimica, January 2016, Science China Press., Co. Ltd.

    Professor JIAN LIU

  43. Review on the linearized semiclassical initial value representation

    Article • International Journal of Quantum Chemistry, February 2015, Wiley

    Professor JIAN LIU

  44. Path integral Liouville dynamics for thermal equilibrium systems

    Article • The Journal of Chemical Physics, June 2014, American Institute of Physics

    Professor JIAN LIU

  45. 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

    Article • The Journal of Chemical Physics, December 2011, American Institute of Physics

    Professor JIAN LIU

  46. A semiclassical study of the thermal conductivity of low temperature liquids

    Article • The Journal of Chemical Physics, September 2011, American Institute of Physics

    Professor JIAN LIU

  47. Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics

    Article • The Journal of Chemical Physics, May 2011, American Institute of Physics

    Professor JIAN LIU

  48. An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Professor JIAN LIU

  49. An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Professor JIAN LIU

  50. Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

    Article • The Journal of Chemical Physics, October 2009, American Institute of Physics

    Professor JIAN LIU

  51. A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids

    Article • The Journal of Chemical Physics, August 2009, American Institute of Physics

    Professor JIAN LIU

  52. Linearized semiclassical initial value representation and maximum entropy analytic continuation

    Article • The Journal of Chemical Physics, September 2008, American Institute of Physics

    Professor JIAN LIU

  53. Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Professor JIAN LIU

  54. Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems

    Article • The Journal of Chemical Physics, September 2007, American Institute of Physics

    Professor JIAN LIU

  55. Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Professor JIAN LIU

  56. Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions

    Article • The Journal of Chemical Physics, December 2006, American Institute of Physics

    Professor JIAN LIU

  57. Long-time behaviour of quantized distributions in forward–backward semiclassical dynamics

    Article • Molecular Physics, April 2006, Taylor & Francis

    Professor JIAN LIU

  58. Symmetries and detailed balance in forward–backward semiclassical dynamics

    Article • Chemical Physics, March 2006, Elsevier

    Professor JIAN LIU

  59. Bohm's formulation in imaginary time: estimation of energy eigenvalues

    Article • Molecular Physics, March 2005, Taylor & Francis

    Professor JIAN LIU

  60. Monte Carlo Bohmian Dynamics from Trajectory Stability Properties

    Article • The Journal of Physical Chemistry A, June 2004, American Chemical Society (ACS)

    Professor JIAN LIU