Computational Chemistry Group

Kate Godinho

Kate did her undergraduate degree in Computational Chemistry in Trinity, graduating with a 1st class honors degree and a gold medal in June 2006. Her final year project involved research into the binding of aromatic molecules on carbon nanotubes and was carried out in the University of Bologna under the supervision of Prof. Francesco Zerbetto.

Kate joined the Watson group in October 2006 and is currently performing work on the electronic structure of transparent conducting oxides materials which are both transparent in the visible region of the spectrum while simultaneously having high conductivities. These materials have a wide range of electronics applications including solar cells, light emitting diodes and flat screen displays. Through density functional calculations we are investigating the mechanisms behind the conductivity in some of these materials such as SrCu₂O₂ and SnO₂.

Publications:

1. Godinho, K.G.; Watson, G.W.; Walsh, A.; Green, A. J. H.; Payne, D.J.; Harmer, J.; Egdell, R.G.; A comparative study of the electronic structures of SrCu₂O₂ and PbCu₂O₂ by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy. Journal of Materials Chemistry 2008, 18, 2798-2806


2. Godinho, K.G.; Walsh, A.; Watson G.W; Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO₂. Journal of Physical Chemistry C 2009, 113, 439-448