Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.
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Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimerUnraveling quantum mechanical effects in water using isotopic fractionation.Analysis of the Spectral Characteristics of Pure Moxa Stick Burning by Hyperspectral Imaging and Fourier Transform Infrared Spectroscopy.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.Finite temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules: path-integral molecular dynamics.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water.Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water.A quantum molecular dynamics study of aqueous solvation dynamics.Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: application to liquid para-hydrogen.Non-equilibrium dynamics from RPMD and CMD.An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures.Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis.Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods.Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function.Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.Accelerated path-integral simulations using ring-polymer interpolation.Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space.Structure and vibrational spectra of small water clusters from first principles simulations.Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium.Ring polymer dynamics for rigid tops with an improved integrator.The Nosé-Hoover looped chain thermostat for low temperature thawed Gaussian wave-packet dynamics.Role of sampling in evaluating classical time autocorrelation functions.Ring polymer dynamics in curved spaces.Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models.Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane.Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.First-Principles Framework to Compute Sum-Frequency Generation Vibrational Spectra of Semiconductors and Insulators.Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential.Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method.Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation.Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculationsApproximating Matsubara dynamics using the planetary model: Tests on liquid water and iceHow to remove the spurious resonances from ring polymer molecular dynamics
P2860
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P2860
Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Comparison of path integral mo ...... tion spectrum of liquid water.
@en
Comparison of path integral mo ...... tion spectrum of liquid water.
@nl
type
label
Comparison of path integral mo ...... tion spectrum of liquid water.
@en
Comparison of path integral mo ...... tion spectrum of liquid water.
@nl
prefLabel
Comparison of path integral mo ...... tion spectrum of liquid water.
@en
Comparison of path integral mo ...... tion spectrum of liquid water.
@nl
P2860
P356
P1476
Comparison of path integral mo ...... tion spectrum of liquid water.
@en
P2093
George S Fanourgakis
P2860
P304
P356
10.1063/1.2968555
P407
P577
2008-08-01T00:00:00Z