Theory and simulation of atom tunneling in chemical reactions

Path Length Determines the Tunneling Decay of Substituted Carbenes

(2013) Johannes Kästner   CHEMISTRY-A EUROPEAN JOURNAL

Role of Tunneling in the Enzyme Glutamate Mutase

(2012) Judith B. Rommel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tunnelling control of chemical reactions – the organic chemist's perspective

(2012) David Ley et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

(2011) Stuart C. Althorpe   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Judith B. Rommel et al.   JOURNAL OF CHEMICAL PHYSICS

Locating Instantons in Many Degrees of Freedom

(2011) Judith B. Rommel et al.   Journal of Chemical Theory and Computation

Kinetic isotope effects calculated with the instanton method

(2011) Jan Meisner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling

(2011) T. P. M. Goumans et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen chemisorption on polycyclic aromatic hydrocarbons via tunnelling

(2011) T. P. M. Goumans   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Isotope effects for formaldehyde plus hydrogen addition and abstraction reactions: rate calculations including tunnelling

(2011) T. P. M. Goumans   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Simulation of surface processes

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

Methylhydroxycarbene: Tunneling Control of a Chemical Reaction

(2011) P. R. Schreiner et al.   SCIENCE

Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space

(2010) Theodorus P. M. Goumans et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

(2010) Shina Caroline Lynn Kamerlin et al.   FEBS LETTERS

Tunnelling in the O + CO reaction

(2010) T. P. M. Goumans et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde

(2009) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

(2009) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

(2009) Rubén Meana-Pañeda et al.   Journal of Chemical Theory and Computation

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

(2009) Stefan Andersson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The role of carbon grains in the deuteration of H2

(2008) S. Cazaux et al.   ASTRONOMY & ASTROPHYSICS

Origin of electronic structure and time-dependent state averaging in the multi-configuration time-dependent Hartree–Fock approach to electron dynamics

(2008) R. Padmanaban et al.   CHEMICAL PHYSICS LETTERS

Capture of hydroxymethylene and its fast disappearance through tunnelling

(2008) Peter R. Schreiner et al.   NATURE