Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

Item
http://www.wikidata.org/entity/Q46095054
Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy.Molecular hydrogen solvated in water--A computational study.On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water.Non-equilibrium dynamics from RPMD and CMD.Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function.Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods.Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane.Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation.Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.Approximating Matsubara dynamics using the planetary model: Tests on liquid water and iceHigh order path integrals made easy
P2860

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

Item
http://www.wikidata.org/entity/Q46095054
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2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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name
Communication: On the consiste ...... pectra in the condensed phase.
@en
Communication: On the consiste ...... pectra in the condensed phase.
@nl
type
label
Communication: On the consiste ...... pectra in the condensed phase.
@en
Communication: On the consiste ...... pectra in the condensed phase.
@nl
prefLabel
Communication: On the consiste ...... pectra in the condensed phase.
@en
Communication: On the consiste ...... pectra in the condensed phase.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P818
P356
P1433
P1476
Communication: On the consiste ...... pectra in the condensed phase.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P818