Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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наукова стаття, опублікована в грудні 2012

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Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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P1476

Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

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P2093

Wenji Wang

http://www.w3.org/2001/XMLSchema#string

Yi Zhao

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P2860

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene.

Quantum instanton evaluations of surface diffusion, interior migration, and surface-subsurface transport for H/Ni.

On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation.

Optimal choice of dividing surface for the computation of quantum reaction rates.

Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent.

Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene.

Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space.

Test of the quantum instanton approximation for thermal rate constants for some collinear reactions.

Quantum-instanton evaluation of the kinetic isotope effects.

P304

1-16

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P31

scholarly article

P356

10.1155/2012/483504

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P478

2012

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P577

2012-12-11T00:00:00Z

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