Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.
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Biochemistry and theory of proton-coupled electron transferOpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular SimulationEvaluation of quantum correlation functions from classical data: Anharmonic models.Quantum dynamics of complex molecular systemsAmplification of anharmonicities in multiphoton vibrational action spectra.On the short-time limit of ring polymer molecular dynamics.Multiscale modeling of biological functions.Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectraDynamics and dissipation in enzyme catalysisUnraveling quantum mechanical effects in water using isotopic fractionation.Theoretical and experimental investigations of rate coefficients of O((1)D) + CH4 at low temperature.Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.From macromolecules to electrons-grand challenges in theoretical and computational chemistry.Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics.Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths.Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)).Inclusion of trial functions in the Langevin equation path integral ground state method: application to parahydrogen clusters and their isotopologues.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.Simulating water with rigid non-polarizable models: a general perspective.Efficient stochastic thermostatting of path integral molecular dynamics.Bimolecular reaction rates from ring polymer molecular dynamics.An efficient ring polymer contraction scheme for imaginary time path integral simulations.Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function.OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.Finite temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules: path-integral molecular dynamics.Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.Proton vibrational dynamics in lithium imide investigated through incoherent inelastic and Compton neutron scattering.Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.Hyperfine coupling of the hydrogen atom in high temperature water.Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations.An analysis of quantum effects on the thermodynamic properties of cryogenic hydrogen using the path integral method.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.A ring polymer molecular dynamics study of the Cl + O3 reaction.On the mode-coupling treatment of collective density fluctuations for quantum liquids: para-hydrogen and normal liquid helium.A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction.Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions.
P2860
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P2860
Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.
description
2004 nî lūn-bûn
@nan
2004 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Quantum statistics and classic ...... ng polymer molecular dynamics.
@ast
Quantum statistics and classic ...... ng polymer molecular dynamics.
@en
Quantum statistics and classic ...... ng polymer molecular dynamics.
@nl
type
label
Quantum statistics and classic ...... ng polymer molecular dynamics.
@ast
Quantum statistics and classic ...... ng polymer molecular dynamics.
@en
Quantum statistics and classic ...... ng polymer molecular dynamics.
@nl
prefLabel
Quantum statistics and classic ...... ng polymer molecular dynamics.
@ast
Quantum statistics and classic ...... ng polymer molecular dynamics.
@en
Quantum statistics and classic ...... ng polymer molecular dynamics.
@nl
P2860
P356
P1476
Quantum statistics and classic ...... ng polymer molecular dynamics.
@en
P2093
Ian R Craig
P2860
P304
P356
10.1063/1.1777575
P407
P577
2004-08-01T00:00:00Z