Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.
about
Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions.Systematic improvement of a classical molecular model of waterMicroscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.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.Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations.Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.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.Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: application to liquid para-hydrogen.Non-equilibrium dynamics from RPMD and CMD.Exact quantum statistics for electronically nonadiabatic systems using continuous path variables.A semiclassical study of the thermal conductivity of low temperature liquids.An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories.Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function.Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function.Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using multi-dimensional Gaussian wave packets.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.A variational principle in Wigner phase-space with applications to statistical mechanics.A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.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.Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".
P2860
Q35162142-67315893-9D28-4E75-B4FB-22CE2EAF6350Q37164266-1348BF37-84C6-44C0-A924-21F543FDE93DQ38127565-622B51B9-B8DC-43AC-A826-B08EB5F7BDC5Q39347725-B3B185D0-E422-4F3D-9708-A5CB49D02676Q39667040-177CD803-4A3B-44E3-9D03-0F8F05DD0401Q43786120-C86D81D4-D98B-4A4A-85CF-2F378EEC020DQ45010719-7DE94AED-ED2D-4CAA-946A-8A39585432E9Q46095054-EA2AF169-DF50-412C-BDEE-FA187C98864FQ46151307-492B371E-B710-4297-AAEB-A134F1F2D6E7Q46207720-7E256FD4-457A-47E4-93F3-75BF187D2314Q46262600-A7B70BC7-25B7-4B12-A813-F23C2B0E0FC0Q46347155-1FE6FE56-1E1E-4542-8416-A6309F572845Q46504007-81CE5855-48D0-4076-9427-4EBEAA2BFC6CQ46618854-EDA78CF2-23EB-4CFC-B675-4F23AB905E4CQ46683820-EA5FF85A-6941-42A6-8798-ECB746D74829Q47209430-C4744398-24F8-4148-899A-F1191C071A70Q50800773-10C8C45F-4ECF-40DF-ABB1-00252AB02B7AQ51300921-401074A5-A959-4DFC-AD2B-DE67CBB28901Q51549677-B2B90EDB-648A-486A-888E-8EB67AE346CCQ51579655-47E45297-0D97-402D-A9A8-FC8E9FD9F0E1Q51610412-0288025B-6B5F-4148-A17D-ECAB327AE253Q51612770-FC097528-AA0A-4F6F-A9A1-F931BB62CDD6Q52653793-14424D1D-8360-4706-AD3C-686627598EE2Q53483718-42EBE33B-5659-415A-89D3-A176FEE2AFADQ53525695-63196BB5-8E44-4735-BE95-D3DFBD0AF00BQ53550625-1707441D-3E99-4980-9248-2EF48BFB154E
P2860
Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
Quantum dynamical effects in l ...... infrared absorption spectrum.
@en
Quantum dynamical effects in l ...... infrared absorption spectrum.
@nl
type
label
Quantum dynamical effects in l ...... infrared absorption spectrum.
@en
Quantum dynamical effects in l ...... infrared absorption spectrum.
@nl
prefLabel
Quantum dynamical effects in l ...... infrared absorption spectrum.
@en
Quantum dynamical effects in l ...... infrared absorption spectrum.
@nl
P2093
P2860
P356
P1476
Quantum dynamical effects in l ...... e infrared absorption spectrum
@en
P2093
David A Case
Francesco Paesani
William H Miller
P2860
P304
P356
10.1063/1.3254372
P407
P50
P577
2009-10-01T00:00:00Z