Accelrys MatScience Workshop

This workshop gives an introduction to the usage of the MaterialStudio software "From Do-It-Yourself to automated solutions in Materials Science", a free-of-charge Workshop about recent development in Computational Materials Science. The workshop covers new approaches to van-der-Waals interaction in DFT calculations, Structure-Activity Relations in Catalysis and how an Electronic Lab Notebook can be used in Materials Science. The list of confirmed speaker include Prof. Karsten Reuter, TU Munich; Dr. Andreas Jentys, Catalysis Research Center, Prof. Hans-Georg Frank, Ludwig Maximilians Universität Munich. The workshop is organised by Accelrys and the Leibniz Computer Center (LRZ)

Agenda:

• 09:15-09:45 Registration
• 09:45 Start Introduction, Momme and Kerstin
• 10:00-10:30 Dr Johan Carlsson, "Taking Materials Science to the next level: Recent developments in Materials Studio and Materials Studio Collection for Pipeline pilot" (abstract attached)
• 10:30-11:00 Prof Reuter/Dr Meyer, TU Munich, "Dispersion-corrected DFT approaches in CASTEP" (abstract attached)
• 11:00-11:15 Break
• 11:15-11:45 Dr Jentys, Catalysis Research Center, "Towards a better understanding of structure-activity relations in catalysis" (abstract attached)
• 11:45-12:15 Dr Johan Carlsson, Accelrys "The Electronic Lab Notebook (ELN) simplifying your materials research" Prof Hans-Georg Frank, LMU Munich, "How to overcome ELN implementation issues"(Johan's and Frank's abstract)
• 12:15-12:45 Dr Johan Carlsson, Accelrys, "Revealing the atomistic structure of grain boundaries in graphene by hierarchical simulations" (abstract attached)
• 12:45-14:00 Lunch and Networking Opportunity
• 14:00-16:00 Hands-on