Static and dynamic quantum effects in molecular liquids: a linearized path integral description of water
about
On the short-time limit of ring polymer molecular dynamics.Water properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field.Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths.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.Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids.Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations.Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions.Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics.A semiclassical study of the thermal conductivity of low temperature liquids.Approximate but accurate quantum dynamics from the Mori formalism. II. Equilibrium time correlation functions.Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics.Computing thermal Wigner densities with the phase integration method.Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane.A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.Path integral based calculations of symmetrized time correlation functions. II.Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential.Semiquantum molecular dynamics simulation of liquid water by time-dependent Hartree approach.Iterative linearized approach to nonadiabatic dynamics.Path-integral centroid dynamics for general initial conditions: a nonequilibrium projection operator formulation.Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.Path integral Liouville dynamics for thermal equilibrium systems.Quantum diffusion in liquid water from ring polymer molecular dynamics.SCOPE AND LIMITS OF MOLECULAR SIMULATIONSA comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
P2860
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P2860
Static and dynamic quantum effects in molecular liquids: a linearized path integral description of water
description
2005 nî lūn-bûn
@nan
2005 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Static and dynamic quantum eff ...... integral description of water
@ast
Static and dynamic quantum eff ...... integral description of water
@en
type
label
Static and dynamic quantum eff ...... integral description of water
@ast
Static and dynamic quantum eff ...... integral description of water
@en
prefLabel
Static and dynamic quantum eff ...... integral description of water
@ast
Static and dynamic quantum eff ...... integral description of water
@en
P2093
P2860
P356
P1476
Static and dynamic quantum eff ...... integral description of water
@en
P2093
Gunnar Nyman
Jens Aage Poulsen
Peter J Rossky
P2860
P304
P356
10.1073/PNAS.0408647102
P407
P577
2005-04-28T00:00:00Z