(Q46184229)

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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

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scholarly article

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

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 (English)

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

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based on heuristic

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William H. Miller

3

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William H Miller

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

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Yi Zhao

1

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

Takeshi Yamamoto

2

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

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publication date

1 February 2004

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

120

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

7

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

3100-3107

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Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

Fate of the false vacuum: Semiclassical theory

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

On the Simulation of Quantum Systems: Path Integral Methods

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

Path integrals in the theory of condensed helium

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

Path integral simulations of atomic and molecular systems

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

An adaptive umbrella sampling procedure in conformational analysis using molecular dynamics and its application to glycol

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval

1 reference

https://api.crossref.org/works/10.1063%2F1.1641006

21 January 2018

Identifiers

10.1063/1.1641006

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/15268462

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