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.
Australian Symposium on Computational Chemistry: A Celebration in Honour of Leo Radom and Jan Martin
Perth, Australia, 1-2.12.2016
59th Sanibel Symposium
St. Simon Island, GA. 17-22.02.2019
Vancouver, BC, Canada, 16-28.8.2020
MY LATEST RESEARCH
Metal complexes form a challenging system for density functional theory. In a recent study, various functionals were compared to determined their accuracy in predicting the electronic state of a series of early and late transition metal bipyridine complexes.
So what is the best method to calculate NMR chemical shifts of organic molecules? There are many different options one can choose from. All the factors affecting these calculations were considered and the best method is recommended.