Computational Chemistry Unit

The Computational Chemistry Unit, as part of the Department of Chemical Research Support, provides computational chemistry support to the experimental research groups at the Weizmann Institute of Science and elsewhere. While DFT with GTOs are the primary tool, other methods as needed can be used. Research in the Unit involves both understanding and predicting reaction mechanisms and properties.

Feel free to contact us to discuss research opportunities.

Alas I wish I had a conference to go to 😢 
Anywhere, Anyplace, ?-?.??.20??
61th Sanibel Symposium
St. Simon Island, GA. 20-25.02.2022


WATOC 2020
Vancouver, BC, Canada, 25-30.7.2021



Metal complexes form a challenging system for density functional theory. In a recent study, various functionals were compared to determined their accuracy in predicting reaction energies and barrier heights in a series of closed-shell transition metal complexes.


So what is the best method to calculate isotopic fractionation of organic molecules? Which DFT functional should I use? These answers and more are considered in a recent study.