Ab Initio MD Simulations on the Prototype of Methyl Chloride Hydrolysis with Explicit Consideration of Three Water Molecules: A Comparison of MD Trajectories with the IRC Path

June 30, 1999

Journal Article

Ab Initio MD Simulations on the Prototype of Methyl Chloride Hydrolysis with Explicit Consideration of Three Water Molecules: A Comparison of MD Trajectories with the IRC Path

Abstract

There is no abstract currently available for this item

Revised: April 7, 2011 | Published: June 30, 1999

Citation

Aida M., H. Yamataka, and M. Dupuis. 1999. Ab Initio MD Simulations on the Prototype of Methyl Chloride Hydrolysis with Explicit Consideration of Three Water Molecules: A Comparison of MD Trajectories with the IRC Path. Theoretical Chemistry Accounts 102, no. 1-6:262-271. PNNL-SA-30109.