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Talks and Seminars

First Principles Monte Carlo Simulations of Phase, Sorption, and Reaction Equilibria

This talk will highlight recent developments enabling first principles Monte Carlo (FPMC) simulations for which energies are calculated on the fly using Kohn-Sham density functional theory. Applications of FPMC to the prediction of vapor-liquid equilibria for water, methanol, and methane, adsorption isotherms for gas molecules in a metal-organic framework with undercoordinated metal nodes, and reaction equilibria in compressed vapors and in porous materials will be discussed.

Further information


Sep 22nd 2017
14:00 to 15:00


Department of Chemistry, Cambridge, Unilever lecture theatre
(Getting to the Department)