Control and Prediction of the Organic Solid State
Published crystal structure prediction studies
PhD & PDRA Opportunities related to CPOSS
PhD studentship: Crystal structure prediction of chiral molecules
Start October 2012, or earlier
Closing date 16 January 2012
Summary: A 48 month PhD position in Computational Chemistry in University College London in collaboration with The Max Planck Institute for the Dynamics of Complex Technical Systems Magdeburg, Germany, is available to develop crystal structure prediction and solution modelling techniques for application to chiral separation by crystallisation.
The separation of chiral molecules is of utmost importance for the pharmaceutical and speciality organic chemical industries, as most of their physical and chemical properties are identical, but they may display different biological effects. Many industrial processes rely on crystallisation for separating the chiral molecules and for producing a pure crystalline product with reproducible physical and biological properties. This PhD will test and develop the use of quantum-mechanically based models for the solution and crystalline properties of chiral molecules. This will be done as part of the long-term development of computer-assisted molecular process design to enable a directed and focused selection of crystallization parameters to obtain one pure enantiomer in one well defined, reproducible, crystal phase.
The student will be registered at UCL and work there on crystal structure modelling techniques under the supervision of Prof Sarah (Sally) Price. A significant part of the PhD studies will be spent working in Magdeburg with Dr Matthias Stein on solution modelling and interacting with the experimental group of Prof. Seidel-Morgenstern, who have generated considerable experimental data on chiral separation as part of the EU INTENANT project.
The position is only available to UK and EU nationals who will have graduated with a good degree in a relevant subject (Chemistry, Physics, Materials Science, Chemical Engineering). Research experience with theoretical chemistry or computational physics methods would be an advantage. The studentship covers fees and a maintenance grant at the standard EPSRC rate with London weighting.
Further background information on the activities of the research groups is available on www.cposs.org.uk and www.intenant.eu. Further information on the project is available on submission of a CV via email to s.l.price@ucl.ac.uk or matthias.stein@mpi-magdeburg.mpg.de.
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