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SUMMARY:Theory of photon- and electron-stimulated surface chemistry - Dr R
 einhard Maurer\, University of Warwick
DTSTART:20181115T141500Z
DTEND:20181115T151500Z
UID:TALK108613@talks.cam.ac.uk
CONTACT:Bartomeu Monserrat
DESCRIPTION:A fundamental understanding of molecular structure and chemica
 l reactivity at complex interfaces is key to many technological applicatio
 ns ranging from single molecule electronics to functionalized surfaces and
  light- and electron-enhanced heterogeneous catalysis. Predictive ab-initi
 o electronic structure methods enable to gain such understanding through a
 n accurate description of interface structure\, spectroscopy\, and reactiv
 ity. On prototypical example systems such as the photo-induced isomerizati
 on of metal-adsorbed molecules\, I will explain the computational techniqu
 es and methodological underpinnings that enable a computational interface 
 characterization and description of surface spectroscopy measurements and 
 our recent efforts to translate this description to larger length and time
  scales. I will furthermore present recently developed coupled electron-nu
 clear dynamics simulation methods that enable a direct simulation of elect
 ron- and light-driven chemical transformations at surfaces.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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