Time-domain calculations of the polarized Raman spectra, the transient infrared absorption anisotropy, and the extent of delocalization of the OH stretching mode of liquid water.
about
Dissecting the THz spectrum of liquid water from first principles via correlations in time and space.Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction.Coherent infrared multidimensional spectra of the OH stretching band in liquid water simulated by direct nonlinear exciton propagation.Nonlinear response of vibrational excitons: simulating the two-dimensional infrared spectrum of liquid water.Local order and vibrational coupling of the C=O Stretching Mode of γ-Caprolactone in liquid binary mixtures.Localization-delocalization transition of the instantaneous normal modes of liquid water.Interactions between halide anions and a molecular hydrophobic interface.Water structural transformation at molecular hydrophobic interfaces.Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.Non-equilibrium dynamics from RPMD and CMD.Calculation of absorption spectra involving multiple excited states: approximate methods based on the mixed quantum classical Liouville equation.Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function.Delocalization and stretch-bend mixing of the HOH bend in liquid water.Multidimensional OH local mode calculations for OH(-)(H2O)3--importance of intermode anharmonicity.Theoretical study on the difference of OH vibrational spectra between OH- (H2O)3 and OH- (H2O)4.Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants.Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters.Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.Two-dimensional infrared spectroscopy and ultrafast anisotropy decay of water.Local orientational order in liquids revealed by resonant vibrational energy transfer.Sum frequency generation surface spectra of ice, water, and acid solution investigated by an exciton model.The Raman spectrum of isolated water clusters
P2860
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P2860
Time-domain calculations of the polarized Raman spectra, the transient infrared absorption anisotropy, and the extent of delocalization of the OH stretching mode of liquid water.
description
2006 nî lūn-bûn
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2006年の論文
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2006年学术文章
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name
Time-domain calculations of th ...... retching mode of liquid water.
@en
Time-domain calculations of th ...... retching mode of liquid water.
@nl
type
label
Time-domain calculations of th ...... retching mode of liquid water.
@en
Time-domain calculations of th ...... retching mode of liquid water.
@nl
prefLabel
Time-domain calculations of th ...... retching mode of liquid water.
@en
Time-domain calculations of th ...... retching mode of liquid water.
@nl
P356
P1476
Time-domain calculations of th ...... retching mode of liquid water.
@en
P2093
Hajime Torii
P304
P356
10.1021/JP062033S
P407
P577
2006-08-01T00:00:00Z