4.7 Article

Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

Related references

Note: Only part of the references are listed.
Review Chemistry, Physical

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

Scott Habershon et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)

Article Chemistry, Physical

Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics

Yury V. Suleimanov

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Article Chemistry, Physical

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H2 → MuH+H

Ricardo Perez de Tudela et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Physical

On the equivalence of two commonly used forms of semiclassical instanton theory

Stuart C. Althorpe

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature

Judith B. Rommel et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H+CH4 → H2+CH3

Yury V. Suleimanov et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Locating Instantons in Many Degrees of Freedom

Judith B. Rommel et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Multidisciplinary Sciences

Dynamics and dissipation in enzyme catalysis

Nicholas Boekelheide et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)

Article Chemistry, Physical

A practical implementation of semi-classical transition state theory for polyatomics

Thanh Lam Nguyen et al.

CHEMICAL PHYSICS LETTERS (2010)

Correction Chemistry, Physical

Bimolecular reaction rates from ring polymer molecular dynamics (vol 130, 174713, 2009)

Rosana Collepardo-Guevara et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Review Chemistry, Physical

Permutationally invariant potential energy surfaces in high dimensionality

Bastiaan J. Braams et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)

Article Chemistry, Physical

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4 Reaction Rate

Stefan Andersson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Proton transfer in a polar solvent from ring polymer reaction rate theory

Rosana Collepardo-Guevara et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Correlated double-proton transfer.: I.: Theory

Zorka Smedarchina et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Accurate quantum calculations of the reaction rates for H/D+ CH4

Rob van Harrevelt et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Quantum-instanton evaluation of the kinetic isotope effects -: art. no. 054108

J Vanícek et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

A refined ring polymer molecular dynamics theory of chemical reaction rates

IR Craig et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Chemical reaction rates from ring polymer molecular dynamics

IR Craig et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Quantum instanton approximation for thermal rate constants of chemical reactions

WH Miller et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Review Chemistry, Physical

A relationship between semiclassical and centroid correlation functions

Q Shi et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Physics, Multidisciplinary

Impenetrable barriers in phase-space

S Wiggins et al.

PHYSICAL REVIEW LETTERS (2001)