A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum–classical approximation. II. Proton transfer reaction in non-polar solvent

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

(2014) Atsushi Yamada et al.   JOURNAL OF CHEMICAL PHYSICS

Barrierless tautomerization of Criegee intermediates via acid catalysis

(2014) Manoj Kumar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excess protons in mesoscopic water-acetone nanoclusters

(2012) Rocío Semino et al.   JOURNAL OF CHEMICAL PHYSICS

A Theory−Experiment Conundrum for Proton Transfer

(2008) Kevin S. Peters   ACCOUNTS OF CHEMICAL RESEARCH

A quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution based on the framework of mixed quantum-classical molecular dynamics

(2008) Atsushi Yamada et al.   JOURNAL OF CHEMICAL PHYSICS

Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry†

(2008) Sharon Hammes-Schiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How Does an SN2 Reaction Take Place in Solution? Full Ab Initio MD Simulations for the Hydrolysis of the Methyl Diazonium Ion

(2008) Makoto Sato et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers

(2008) Ayako Furuhama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS