International Journal of Molecular Sciences, Volume 5, Issue 1

Ab initio and density functional theory methods have been applied to study the molecular structure and interaction of water with N-methyl-2-propenylidenimine and Nmethyl- 2-butenylidenimine molecules. The most possible reactive sites of the above mol...

Fundamental molecular issues in lubrication chemistry were reviewed under categories of solution chemistry, contact chemistry and tribochemistry. By introducing the Density Functional Theory(DFT)-derived chemical reactivity parameters (chemical poten...