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SUMMARY:Covalent and Non-Covalent Interactions in Molecular Systems - Prof
 essor Alexandre Tkatchenko\, University of Luxembourg
DTSTART:20171206T141500Z
DTEND:20171206T151500Z
UID:TALK75001@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:This talk will concern the development of efficient\, yet pote
 ntially very accurate\, models to describe covalent and non-covalent (van 
 der Waals) interactions in molecular systems. For chemical bonds\, we use 
 symmetrized force-based machine learning techniques that allow to achieve 
 the "gold standard” quantum chemical accuracy in the description of pote
 ntial-energy surfaces of small and mid-sized molecules. For non-covalent i
 nteractions\, we have developed coarse grained quantum-mechanical models f
 or interatomic potentials based on coupled harmonic oscillators. The accur
 acy\, efficiency\, and insight that can be obtained from both approaches w
 ill be demonstrated. Future directions for integrating these models into n
 ext-generation quantum force fields for complex molecular systems will be 
 discussed. All our developments are firmly motivated by challenging experi
 mental observations\, and we make connections to experiments throughout th
 e talk.\n\nBIO:\nAlexandre Tkatchenko is a Professor of Theoretical Chemic
 al Physicsat the University of Luxembourg. He obtained his bachelor degree
  in Computer Science and a Ph.D. in Physical Chemistry at the Universidad 
 Autonoma Metropolitana in Mexico City. In 2008−2010\, he was an Alexande
 r von Humboldt Fellow at the Fritz Haber Institute (FHI) of the Max Planck
  Society in Berlin. Between 2011 and 2016\, he led an independent research
  group at FHI. Tkatchenko has given more than 100 invited talks plus 80 se
 minars and colloquia worldwide\, published more than 100 articles in peer-
 reviewed academic journals\, and serves on the editorial board of Science 
 Advances -- an open-access journal in the Science family. He has received 
 a number of awards\, including the Gerhard Ertl Young\nInvestigator Award 
 of the German Physical Society in 2011\, and two leading grants from the E
 uropean Research Council: a Starting Grant in 2011 and a Consolidator Gran
 t in 2016.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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