Ab initio molecular dynamics simulations on the hydrolysis of methyl chloride with explicit consideration of three water moleculesMisako Aida; Hiroshi Yamataka; Michel Dupuis · 1998

One transition state leading to two product states: ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chlorideHiroshi Yamataka; Misako Aida; Michel Dupuis · 1999

Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecules: a comparison of MD trajectories with the IRC pathMisako Aida; Hiroshi Yamataka; Michel Dupuis · 1999

Ab initio molecular dynamics studies on substitution vs electron transfer reactions of substituted ketyl radical anions with chloroalkanes: how do the two products form in a borderline mechanism?Hiroshi Yamataka; Misako Aida; Michel Dupuis · 2003