All Stories

  1. Machine learning phase space quantum dynamics approaches
  2. Mechanistic Study of Oxygen Reduction at Liquid/Liquid Interfaces by Hybrid Ultramicroelectrodes and Mass Spectrometry
  3. A new perspective for nonadiabatic dynamics with phase space mapping models
  4. Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics
  5. A semiclassical initial-value representation for quantum propagator and boltzmann operator
  6. 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
  7. Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems
  8. Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water
  9. Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics
  10. Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics
  11. A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics
  12. Isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian with only 1-electron interactions
  13. A unified theoretical framework for mapping models for the multi-state Hamiltonian
  14. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat
  15. Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Modeltrans-Protonated Schiff Base
  16. Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane
  17. Further study of path integral Liouville dynamics
  18. Review on the linearized semiclassical initial value representation
  19. Path integral Liouville dynamics for thermal equilibrium systems
  20. 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
  21. A semiclassical study of the thermal conductivity of low temperature liquids
  22. Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics
  23. An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories
  24. An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions
  25. Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum
  26. A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids
  27. Linearized semiclassical initial value representation and maximum entropy analytic continuation
  28. Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen
  29. Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems
  30. Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation
  31. Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions
  32. Long-time behaviour of quantized distributions in forward–backward semiclassical dynamics
  33. Symmetries and detailed balance in forward–backward semiclassical dynamics
  34. Bohm's formulation in imaginary time: estimation of energy eigenvalues
  35. Monte Carlo Bohmian Dynamics from Trajectory Stability Properties