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

A generalized reactive force field for nonlinear hydrogen bonds: Hydrogen dynamics and transfer in malonaldehyde

(2010) Yonggang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

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

One-dimensional tunneling calculations in the imaginary-frequency, rectilinear saddle-point normal mode

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert’s Variational Perturbation Theory

(2008) Kin-Yiu Wong et al.   Journal of Chemical Theory and Computation

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

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

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