about
Vibrational energy relaxation in proteinsSemiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules.Some quantum weirdness in physiology.Multi-resolution simulation of biomolecular systems: a review of methodological issues.Coarse-grained representation of the quasi adiabatic propagator path integral for the treatment of non-Markovian long-time bath memory.Relaxation pathways of the OD stretch fundamental of HOD in liquid H2O.A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca(2+)-ATPase.On the mode-coupling treatment of collective density fluctuations for quantum liquids: para-hydrogen and normal liquid helium.Quantum statistical mechanics with Gaussians: equilibrium properties of van der Waals clusters.Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems.A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral.Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra.Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics.Generalized quantum Fokker-Planck equation for photoinduced nonequilibrium processes with positive definiteness condition.Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics.Generalized master equation with non-Markovian multichromophoric Förster resonance energy transfer for modular exciton densities.A stochastic reorganizational bath model for electronic energy transfer.Golden rule kinetics of transfer reactions in condensed phase: the microscopic model of electron transfer reactions in disordered solid matrices.Basis expansion leaping: a new method to solve the time-dependent Schrödinger equation for molecular quantum dynamics.Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using multi-dimensional Gaussian wave packets.Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests.Non-Markovian modification of the golden rule rate expression.Transport properties of normal liquid helium: comparison of various methodologies.Semiquantum molecular dynamics simulation of liquid water by time-dependent Hartree approach.A restricted quantum reaction path Hamiltonian: theory, discrete variable representation propagation algorithm, and applications.Critical appraisal of the fewest switches algorithm for surface hopping.A local coherent-state approximation to system-bath quantum dynamics.A new time evolving Gaussian series representation of the imaginary time propagator.Homogeneity and Markovity of electronic dephasing in liquid solutions.Nonequilibrium quantum dynamics in the condensed phase via the generalized quantum master equation.Surface hopping simulation of the vibrational relaxation of I2 in liquid xenon using the collective probabilities algorithm.Interpreting nonlinear vibrational spectroscopy with the classical mechanical analogs of double-sided Feynman diagrams.A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism.A semiclassical generalized quantum master equation for an arbitrary system-bath coupling.Mean field Ehrenfest quantum/classical simulation of vibrational energy relaxation in a simple liquid.The importance of the pre-exponential factor in semiclassical molecular dynamics.Tunneling dynamics with a mixed quantum-classical method: quantum corrected propagator combined with frozen Gaussian wave packets.The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight bindingNumerical Path Integral Approach to Quantum Dynamics and Stationary Quantum States
P2860
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P2860
description
1999 nî lūn-bûn
@nan
1999年の論文
@ja
1999年論文
@yue
1999年論文
@zh-hant
1999年論文
@zh-hk
1999年論文
@zh-mo
1999年論文
@zh-tw
1999年论文
@wuu
1999年论文
@zh
1999年论文
@zh-cn
name
Time-dependent quantum methods for large systems.
@ast
Time-dependent quantum methods for large systems.
@en
type
label
Time-dependent quantum methods for large systems.
@ast
Time-dependent quantum methods for large systems.
@en
prefLabel
Time-dependent quantum methods for large systems.
@ast
Time-dependent quantum methods for large systems.
@en
P1476
Time-dependent quantum methods for large systems.
@en
P2093
P304
P356
10.1146/ANNUREV.PHYSCHEM.50.1.167
P577
1999-01-01T00:00:00Z