Kinetic isotope effects calculated with the instanton method

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

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

Modeling the Reactions Catalyzed by Coenzyme B12-Dependent Enzymes

(2010) Gregory M. Sandala et al.   ACCOUNTS OF CHEMICAL RESEARCH

Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space

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

Hydrogen Tunneling in Adenosylcobalamin-Dependent Glutamate Mutase: Evidence from Intrinsic Kinetic Isotope Effects Measured by Intramolecular Competition

(2010) Miri Yoon et al.   BIOCHEMISTRY

Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular12C/13C Kinetic Isotope Effects

(2010) Ollie M. Gonzalez-James et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Investigating Inner-Sphere Reorganization via Secondary Kinetic Isotope Effects in the C−H Cleavage Reaction Catalyzed by Soybean Lipoxygenase: Tunneling in the Substrate Backbone as Well as the Transferred Hydrogen

(2010) Matthew P. Meyer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tunnelling in the O + CO reaction

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

The role of quantum effects in proton transfer reactions in enzymes: quantum tunneling in a noisy environment?

(2010) Jacques P Bothma et al.   NEW JOURNAL OF PHYSICS

Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors

(2009) Thomas B. Adler 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

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

Calculations Predict a LargeInverseH/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical

(2009) Xue Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Examination of Enzymatic H-Tunneling through Kinetics and Dynamics

(2009) Jigar N. Bandaria et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An embedded cluster study of the formation of water on interstellar dust grains

(2009) T. P. M. Goumans et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations Predict Rapid Tunneling by Carbon from the Vibrational Ground State in the Ring Opening of Cyclopropylcarbinyl Radical at Cryogenic Temperatures

(2008) Ayan Datta et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tunneling splitting and decay of metastable states in polyatomic molecules: invariant instanton theory

(2008) Gennady Mil’nikov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS