NEW DATE: Wednesday, February 13, 2013
Speaker: David Wales, University Professor of Chemical Physics at the University of
Cambridge
NEW LOCATION: Maxwell-Dworkin G115, 33 Oxford Street, Cambridge, MA 02138
Time: Informal lunch with speaker, 12:30pm. Talk, 1:00pm.
Title: Exploring Energy Landscapes: From Molecules to Nanodevices
Abstract:
In molecular science, a computational framework for investigating structure, dynamics and
thermodynamics can be provided by coarse-graining a potential energy surface into the
basins of attraction of local minima. Steps between local minima form the basis for global
optimisation and for calculating thermodynamic properties. To treat global dynamics, we
must include transition states of the potential energy surface. These link local minima
via steepest-descent paths. We may then apply discrete path sampling, which provides
access to rate constants for rare events. In large systems the paths between minima with
unrelated structures may involve hundreds of stationary points of the potential energy
surface. New algorithms have been developed for both geometry optimization and finding
connections between distant local minima. Applications will be presented for a range of
different examples, including atomic and molecular clusters, biomolecules, condensed
matter, and coarse-grained models of mesoscopic structures.
Speaker bio:
David Wales is University Professor of Chemical Physics and Deputy Head of the Department
of Chemistry at the University of Cambridge. Author or co-author of 301 research papers
and two books, he is interested in energy landscapes and their applications to chemical
biology, spectroscopy, clusters, solids and surfaces. Wales earned his bachelor's
degree and PhD in chemistry at Cambridge and subsequently conducted postdoctoral research
as a Lindemann Trust Fellow, Lloyd's of London Tercentenary Fellow, Royal Society
Research Fellow and Research Fellow of Downing College before being named University
Lecturer in 1998. He is a Fellow of the Royal Society of Chemistry and winner of the
Society's Meldola Medal and Prize. He has been a Visiting Professor at Harvard, the
French universities of Paris-Sud, Paul Sabatier and Lyon, and Boston University. He
recently chaired the inaugural Energy Landscapes Meeting convened by the European Science
Foundation. Homepage:
http://www-wales.ch.cam.ac.uk
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