Computational simulation

Computer-simulated structureConsidered complementary to experimental techniques, ab initio computational methods enable structural properties of molecules and molecular systems to be determined. They can also offer a unique insight into mechanistic details of chemical reaction pathways.

The EML has access to high performance computing facilities which allow us to perform quantum mechanical calculations on bioinorganic systems in order to calculate their chemical and spectroscopic properties and to predict and analyse transition states in chemical reactions.

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