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SUMMARY:Homogenous and heterogeneous catalysis:  two challenges for modern
  quantum chemistry
DTSTART:20161220T171500
DTEND:20161220T181500
DTSTAMP:20260414T175459Z
UID:6d4f583631f51ce793a18f4e8bcc60252e51b19588ad7b01e8a0fc48
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Laura Gagliardi\, University of Minnesota\, USA\nBio: Re
 search Interests : Chemical Physics\, Chemical Theory & Computation\, Inor
 ganic & Organometallic Chemistry\, Nanoscience & Materials Chemistry\, Ene
 rgy & Catalysis.\nQuantum chemistry is a fundamental tool for the understa
 nding and prediction of catalytic processes. I will discuss our computatio
 nal studies on homo- and heterobimetallic compounds featuring metal-metal 
 multiple bonds and their reactivity. Various quantum chemical methods are 
 employed to study these systems\, ranging from Kohn-Sham density functiona
 l theory to our newly developed multireference version of density function
 al theory. I will then discuss our recent investigations of supported Ni a
 nd Co catalysts at the Zr6 node of the metal-organic framework NU-1000. Th
 ese systems exhibit interesting properties in catalyzing ethylene dimeriza
 tion and hydrogenation. Computational studies reveal important insights re
 garding the possible mechanisms of the catalysis. A library of transition 
 metals is now under investigation\, in order to screen for the best cataly
 st\, and structure-function relationships are beginning to emerge from com
 putational screening.\n\nEighth NCCR MARVEL "Distinguished Lecture"\nNCCR 
 MARVEL - Events
LOCATION:MXF 1 https://plan.epfl.ch/?room==MXF%201
STATUS:CONFIRMED
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