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SUMMARY:First Principles Monte Carlo Simulations of Phase\, Sorption\, and
  Reaction Equilibria - Professor Ilja Siepmann\, University of Minnesota
DTSTART:20170911T130000Z
DTEND:20170911T140000Z
UID:TALK80971@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:This talk will highlight recent developments enabling first pr
 inciples Monte Carlo (FPMC) simulations for which energies are calculated 
 on the fly using Kohn-Sham density functional theory.  Applications of FPM
 C to the prediction of vapor-liquid equilibria for water\, methanol\, and 
 methane\, adsorption isotherms for gas molecules in a metal-organic framew
 ork with undercoordinated metal nodes\, and reaction equilibria in compres
 sed vapors and in porous materials will be discussed.\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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