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SUMMARY:Energy landscapes of Zeolitic Imidazolate Frameworks (ZIFs) - Arun
  Kumar Rajasekaran\, University of Cambridge
DTSTART:20230208T150000Z
DTEND:20230208T153000Z
UID:TALK193825@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Zeolitic imidazolate frameworks (ZIFs) are a class of porous m
 aterials with a vast potential to be employed in several exciting applicat
 ions\, including carbon sequestration. Given the comprehensive database of
  available framework topologies\, possible structure modifications\, and c
 omplex polymorphism\, it becomes important to incorporate computational st
 udies to understand their structures. We use the basin-hopping global opti
 misation technique to understand the structure from the potential energy s
 urface. In this talk\, I will be discussing our progress\, including bench
 marking of various potentials\, pore metric calculations\, and other inter
 esting findings so far. 
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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