Saturday, July 25, 2009

Modelling complex molecular materials

Tomorrow I head down to the Gold Coast to attend MM2009, a conference on Molecular Modelling, mostly attended by computational chemists. There are several great international speakers. Some I look forward to hearing and talking to are:

Richard Catlow (UCL)
He has worked on many things, including cerium oxides. I want to talk to him about some recent results that Elvis Shoko recently obtained concerning charge distribution near oxygen vacancies in cerium oxides.

Weitau Yang (Duke)
Besides being the Y in B2LYP, he has recently written some really nice papers elucidating the limitations of density functional theory (DFT). This short paper in Science gives a nice introduction to the issues.

Abraham Nitzan (Tel Aviv)
Most of his research interests in and approach to chemical physics are similar to my own. He is also author of the only modern text I am aware of on the important topic , Chemical dynamics in condensed phases. I wish I had this when I started working in the area.

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