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SUMMARY:Dispersion Interactions in Density-Functional Theory and Applicati
 on to Molecular Crystal-Structure Prediction - Professor Erin Johnson\, Da
 lhousie University
DTSTART:20190805T130000Z
DTEND:20190805T140000Z
UID:TALK126097@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The exchange-hole dipole moment (XDM) method is a density-func
 tional model of London dispersion based upon second-order perturbation the
 ory. The XDM dispersion coefficients are non-empirical and depend directly
  on the electron density and related properties\, allowing variation of th
 e atomic dispersion coefficients with changing chemical environment. XDM o
 ffers simultaneous high accuracy for a diverse range of chemical systems\,
  such as intermolecular complexes\, layered materials\, surface adsorption
 \, and molecular crystals. In this talk\, recent applications of XDM will 
 be presented\, with a focus on the use of low-cost and composite approache
 s for molecular crystal-structure prediction (CSP). In particular\, the ap
 plication of composite methods to chiral helicenes\, which have applicatio
 ns in organic electronics\, and to four pharmaceutical compounds: 5-fluoro
 uracil\, naproxen\, carbamanzapine\, and olanzapine\, will be illustrated.
  Finally\, the effect of the density-functional delocalisation error on CS
 P is highlighted for organic acid-base co-crystals.
LOCATION:Unilever Lecture Theatre\,  Department of Chemistry
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