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
Electrocatalysis

 

Characterization
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
E-mail: kmonica@technion.ac.il
Email: monica.kosa.shtaif@gmail.com
https://www.researchgate.net/profile/Monica_Kosa