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CATEGORIES:Extra Theoretical Chemistry Seminars
SUMMARY:Dispersion Interactions in Density-Functional Theo
 ry and Application to Molecular Crystal-Structure 
 Prediction - Professor Erin Johnson\, Dalhousie Un
 iversity
DTSTART;TZID=Europe/London:20190805T140000
DTEND;TZID=Europe/London:20190805T150000
UID:TALK126097AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/126097
DESCRIPTION:The exchange-hole dipole moment (XDM) method is a 
 density-functional model of London dispersion base
 d upon second-order perturbation theory. The XDM d
 ispersion coefficients are non-empirical and depen
 d directly on the electron density and related pro
 perties\, allowing variation of the atomic dispers
 ion coefficients with changing chemical environmen
 t. XDM offers simultaneous high accuracy for a div
 erse range of chemical systems\, such as intermole
 cular complexes\, layered materials\, surface adso
 rption\, and molecular crystals. In this talk\, re
 cent applications of XDM will be presented\, with 
 a focus on the use of low-cost and composite appro
 aches for molecular crystal-structure prediction (
 CSP). In particular\, the application of composite
  methods to chiral helicenes\, which have applicat
 ions in organic electronics\, and to four pharmace
 utical compounds: 5-fluorouracil\, naproxen\, carb
 amanzapine\, and olanzapine\, will be illustrated.
  Finally\, the effect of the density-functional de
 localisation error on CSP is highlighted for organ
 ic acid-base co-crystals.
LOCATION:Unilever Lecture Theatre\,  Department of Chemistr
 y
CONTACT:Lisa Masters
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