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BCA Spring Meeting 2006

Lancaster University

Tuesday 4 April to Thursday 6 April 2006

Scientific Program

Parallel Session: Topology & Topology Workshop

Wednesday 5 April, 10:15 - 12:00, 13:50 - 15:10, 15:30 - 16:45

Chair: Jacqui Cole (Cambridge)

The two parallel sessions will be followed by a topology workshop run by Professor Mark Spackman using the Crystal Explorer software. Crystal Explorer is designed to calculate display and colour the Hirshfeld surface for a chosen molecule within a crystal. Visit the Crystal Explorer website at the University of Western Australia for more information: http://www.theochem.uwa.edu.au/crystal_explorer

Some features of the software are outlined below:

  1. Crystal Explorer can display a two dimensional representation of the Hirshfeld surface, which is referred to as a "fingerprint" of the crystal. This can help uniquely classify, even polymorphic crystals.
  2. The Hirshfeld surfaces in Crystal Explorer give a novel alternative view of the crystal, which may enable you to see trends that are not apparent otherwise.
  3. Crystal Explorer enables you to view a CIF containing multiple crystal structures, and measure distances and angles within the crystal. All molecules and surfaces are displayed in three dimensions; with rotation, translation and zooming of the viewpoint.
  4. Crystal Explorer is interfaced to the free software Tonto. As a result, it can calculate SCF energies of and obtain molecular orbitals for any fragments of the crystal. Once molecular orbitals re obtained, they can be used to generate quantum mechanical isosurfaces which are then displayed.
A brief overview of the software and how to operate it will be given. Attendees will then be encouraged to work through examples. Numbers are limited, therefore pre-registration is essential. For more information and a registration form please contact Richard Cooper ([email protected])

Detailed Programme:

10:15 Simon Parsons (University of Edinburgh) The Effect of High Pressure on the Topologies of Molecular Crystals

10:50 Elna Pidcock (CCDC) Taking a Broad View of Crystal Packing

11:25 Thomas Gelbrich (University of Southampton) Supramolecular Constructs - Unbiased Descriptors of Crystal Packing

          Lunch & Exhibition (12:00-13:00) plus AGM: CCG (12:00-12:30)

13:50 German Sastre (University of Valencia) Ring Topology and Strain in Zeolites

14:30 Caroll Johnson (ORNL) Orbifolded Thermal Motion Critical Net Topology

          Tea & Exhibition (15:10-15:25)

15:25 Topology Workshop

          Close (16:45)