Computational Chemistry Research Services

We apply state of the art computational tools in the framework of the Density Functional Theory, DFT, to study properties of molecules and materials.
These include and are not limited to:


Chemical Reactivity
Reaction mechanisms
Homogeneous and heterogeneous catalysis


Solid State Chemistry
Band gap and band structure
Mechanical response of materials
Polymorph stabilities
Ionic diffusion in structured solids


Energy Viable Materials
Reduction and oxidation potentials
Voltage of an electrode


IR, Raman
Optical absorption spectra


Monica Kosa, PhD
Computational Chemistry Unit, Organic Chemistry Department,
Schulich Faculty of Chemistry, Technion, Haifa, Israel
Tel. +97248291552 Room 416