Understanding the reaction between muonium atoms and hydrogen molecules: zero point energy, tunnelling, and vibrational adiabaticity

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

A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction

(2013) Yury V. Suleimanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

(2012) Yu.V. Suleimanov et al.   COMPUTER PHYSICS COMMUNICATIONS

Communication: Rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited

(2012) Zahra Homayoon et al.   JOURNAL OF CHEMICAL PHYSICS

State-Selected Reaction of Muonium with Vibrationally Excited H2

(2012) Pavel Bakule et al.   Journal of Physical Chemistry Letters

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

Dynamics of the reactions of muonium and deuterium atoms with vibrationally excited hydrogen molecules: tunneling and vibrational adiabaticity

(2012) P. G. Jambrina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

(2011) Donald G. Fleming et al.   JOURNAL OF CHEMICAL PHYSICS

Can quasiclassical trajectory calculations reproduce the extreme kinetic isotope effect observed in the muonic isotopologues of the H + H2 reaction?

(2011) P. G. Jambrina et al.   JOURNAL OF CHEMICAL PHYSICS

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

Dynamics and dissipation in enzyme catalysis

(2011) N. Boekelheide et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

(2011) D. G. Fleming et al.   SCIENCE

Quantum reactive scattering calculations of H+F2 and Mu+F2 reactions on a new ab initio potential energy surface

(2010) Tomokazu Tanaka et al.   CHEMICAL PHYSICS LETTERS

Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3†

(2009) Steven L. Mielke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

Toward the first study of chemical reaction dynamics of Mu with vibrational-state-selected reactants in the gas phase: The reaction by stimulated Raman pumping

(2008) Pavel Bakule et al.   PHYSICA B-CONDENSED MATTER