itemm

Our research group (ITEMM, Interface Theory Experience: Mechanism & Modeling) approach relies on the synergistical interplay between theory and experience. To this goal, we employ state of the art computational methods to understand reaction mechanism, in collaboration with experimental partners. One of our main fields of interest is the mechanism study of metal catalysed reaction through computational approach.

Keywords

Molecular modeling: DFT, ab inito, docking, molecular dynamics.
Application in : Catalysis, organic synthesis, polymerization, organometallic chemistry, mechanism exploration, drug- and ligand-design.