Computational Chemistry Group

Natasha M. Galea

After obtaining her Chemistry BSc (Hons) degree from Cardiff University in Wales (UK) in 1999, Natasha remained at the university until 2003 to pursue a computational Chemistry PhD titled 'DFT Studies of the Aziridination of Alkenes Catalysed by Cu(oxazoline)'. Her first post-doctoral research position involved the study of 'Copolymerization of ethylene and acrylonitrile using gas phase DFT' and 'Overcoming the detrimental effects of coking and sulfur poisoning on SOFC anode surfaces using periodic DFT', undertaken at the University of Calgary in Alberta (Canada) over the course of four years. Natasha started in this group in December 2007, commencing her second post-doctoral research position, looking at 'QM/MM studies of isolated surface defects on Ceria'.

Publications while in the Watson research group at TCD

1. The DFT+U Study of the Reduction of Ceria Surfaces and their Partial Reoxidation through NO₂ Adsorption N.M. Galea, D.O. Scanlon, B.J. Morgan and G.W. Watson, Molecular Simulations, 2008 (accepted for publication).


2. Testing Interatomic Potentials for QM/MM Embedded-Cluster Calculations on Ceria Surfaces N.M. Galea, D.O. Scanlon, P. Martin, P. Sherwood and G.W. Watson, e-Journal of Surf. Science and Technology (2008) [online journal], URL: http://www.sssj.org/ejssnt (accepted for publication).


3. Defect Ceria Surfaces : Comparing Interatomic Potentials with Density Functional Theory N.M. Galea, D.O. Scanlon, P. Martin and G.W. Watson, Theoretical Aspects of Catalysis, eds. G. Vayssilov, T. Mineva, Heron Press, Sofia, 2008 (accepted for publication).