An alternative derivation of ring-polymer molecular dynamics transition-state theory
Published 2016 View Full Article
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Title
An alternative derivation of ring-polymer molecular dynamics transition-state theory
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 17, Pages 174107
Publisher
AIP Publishing
Online
2016-05-04
DOI
10.1063/1.4947589
References
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Related references
Note: Only part of the references are listed.- Can quantum transition state theory be defined as an exact t = 0+ limit?
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- Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
- (2013) Scott Habershon et al. Annual Review of Physical Chemistry
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- Direct simulation of proton-coupled electron transfer across multiple regimes
- (2013) Joshua S. Kretchmer et al. JOURNAL OF CHEMICAL PHYSICS
- Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing
- (2013) Stuart C. Althorpe et al. JOURNAL OF CHEMICAL PHYSICS
- Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
- (2013) Timothy J. H. Hele et al. JOURNAL OF CHEMICAL PHYSICS
- Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H
- (2012) Ricardo Pérez de Tudela et al. Journal of Physical Chemistry Letters
- Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects
- (2012) Yongle Li et al. Journal of Physical Chemistry Letters
- Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
- (2011) Artur R. Menzeleev et al. JOURNAL OF CHEMICAL PHYSICS
- Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3
- (2011) Yury V. Suleimanov et al. JOURNAL OF CHEMICAL PHYSICS
- Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
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- Proton transfer in a polar solvent from ring polymer reaction rate theory
- (2008) Rosana Collepardo-Guevara et al. JOURNAL OF CHEMICAL PHYSICS
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