Dr. Saroj Nayak, Dr. Marcel Nooijen and Dr. Steve Bernasek.
Transition metals play a crucial role in many catalytic processes.
Their use is ubiquitous in both chemistry and biology, but much of their chemistry is still very poorly understood. Computational and theoretical methods will be essential tools to gain further insight, but at present it is still difficult to get an adequate picture of the electronic structure aspects. Moreover, it is likely that in many reactions involving transition metals multiple states are involved. In the proposed research we will tackle a variety of computational problems involving transition metals and transition metal compounds, and stay in close contact with actual experimental situations. We will also use new Multi-reference Coupled Cluster methods that are currently being developed in the group of Dr. Nooijen.