Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies

Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies

Item
http://www.wikidata.org/entity/Q57402282
A path integral approach to molecular thermochemistryAn automated integration-free path-integral method based on Kleinert's variational perturbation theory.Anharmonic state counts and partition functions for molecules via classical phase space integrals in curvilinear coordinates.Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.Accurate treatment of two-dimensional non-separable hindered internal rotors.Classical to path-integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling.A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energiesImproved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methaneStatistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximationsAccurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations
P2860

Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies

Item
http://www.wikidata.org/entity/Q57402282
description
im Juli 2001 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2001
@uk
name
Displaced-points path integral ...... lo evaluation of free energies
@en
Displaced-points path integral ...... lo evaluation of free energies
@nl
type
label
Displaced-points path integral ...... lo evaluation of free energies
@en
Displaced-points path integral ...... lo evaluation of free energies
@nl
prefLabel
Displaced-points path integral ...... lo evaluation of free energies
@en
Displaced-points path integral ...... lo evaluation of free energies
@nl
P1433
P1476
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P356
P1433
P1476
Displaced-points path integral ...... lo evaluation of free energies
@en
P2860
P304
P31
P356
P407
P433
P478
P50
P577