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|Title:||ALS-CXRO Seminar Series | Angelos Michaelides|
|When:||10/23/2013 3:00 PM - 4:00 PM|
|Description:||ALS/CXRO Seminar Series|
Wed, Oct 23, 2013
15-253 Conf Rm
Thomas Young Centre, Department of Chemistry & London Centre for Nanotechnology, University College London, UK
Structure and dynamics of water at interfaces
Recent years have seen huge advances in the accuracy and realism of first principles simulations. It is now an exciting time that issues such the role of van der Waals dispersion forces, quantum nuclear effects, and thermal (dynamical) effects can all be explored with first principles approaches. In this talk some of our recent work in this area will be discussed. This includes a discussion on the importance of quantum nuclear effects in hydrogen-bonded clusters, crystals, and overlayers (PRL 104,
066102 (2010); PNAS 106, 6369 (2011)). Some of our work on the development of improved van der Waals functionals for DFT (JPCM 22, 022201 (2010); PRB 83, 195131(2011)) will be covered as well as the their application to problems relating to
water adsorption (PRL 106, 026101 (2011)) and high pressure ice (PRL 107, 185701 (2011)). Time permitting, our suggestion that the surface of crystalline ice has properties resembling that of an amorphous material will also be discussed (Nature
Mater. 10, 794 (2011)).
Angelos Michaelides obtained a PhD in Theoretical Chemistry in
2000 from The Queen's University of Belfast. Following this he
worked as a post-doctoral research associate and junior research fellow at the University of Cambridge and then at the Fritz Haber Institute, Berlin, as an Alexander von Humboldt research fellow. Subsequently he was promoted to staff scientist and research group leader at the Fritz Haber Institute. In 2006 he moved to University College London, where since 2009 he has been Professor of Theoretical Chemistry. He has received a number of honours and awards for his research including a European Young Investigator Award (2005), a European Research Council Startup Grant (ERC), and a Royal Society Wolfson Research Merit Award (2012). He was also the 2010 recipient of the Royal Society of Chemistry Marlow Award "For his innovative contributions in broad areas of surface and physical chemistry, with particular relevance to heterogeneous catalysis and improved understanding of the water-ice interface". In 2012 became a Fellow of the Royal Society of Chemistry.