Trinity College Dublin

Research

Research of the Computational Chemistry Group

Research in the Computational Chemistry group covers a wide range of topics including surfaces structure, reactivity and catalysis, the structure and electronic structure of ceramics, molecular properties and the structure and activity of proteins.

This research utilizes a range of techniques including simple forcefield approaches which allow simulations on thin films and proteins with more than 50,000 atoms to periodic quantum mechanics (DFT and HF) to post HF techniques such as MP2,CC, and MCSCF for looking at the excited states of molecular systems

The links in the table on the left will provide more information on specific topics.