Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene.
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Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral MethodologyUnraveling quantum mechanical effects in water using isotopic fractionation.Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.Atom Tunneling in Chemistry.Shock-induced melting of (100)-oriented nitromethane: structural relaxation.Quantum fluctuations and isotope effects in ab initio descriptions of water.Semiclassical evaluation of kinetic isotope effects in 13-atomic system.Kinetic isotope effects and how to describe them.A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral.Calculation of chemical reaction rate constants using on-the-fly high level electronic structure computations with account of multidimensional tunneling.Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests.Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation.Efficient methods and practical guidelines for simulating isotope effects.Direct path integral estimators for isotope fractionation ratios.Der Tunneleffekt von Atomen in der ChemieQuantum Instanton Evaluations of the Thermal Rate Constants for Complex SystemsKinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations
P2860
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P2860
Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene.
description
2007 nî lūn-bûn
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2007年の論文
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2007年学术文章
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2007年学术文章
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name
Efficient estimators for quant ...... drogen transfer in pentadiene.
@en
Efficient estimators for quant ...... drogen transfer in pentadiene.
@nl
type
label
Efficient estimators for quant ...... drogen transfer in pentadiene.
@en
Efficient estimators for quant ...... drogen transfer in pentadiene.
@nl
prefLabel
Efficient estimators for quant ...... drogen transfer in pentadiene.
@en
Efficient estimators for quant ...... drogen transfer in pentadiene.
@nl
P2860
P356
P1476
Efficient estimators for quant ...... drogen transfer in pentadiene.
@en
P2093
Jirí Vanícek
William H Miller
P2860
P304
P356
10.1063/1.2768930
P407
P577
2007-09-01T00:00:00Z