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Prof Sarah (Sally) Price
G18a
Christopher Ingold Building
20 Gordon St
London
WC1H 0AJ
Appointment
  • Professor of Chemistry
  • Dept of Chemistry
  • Faculty of Maths & Physical Sciences
Role
UCL Principal Supervisor
Biography
Sally, officially Sarah, Price trained as a theoretical chemist at the University of Cambridge, specialising in deriving models of the forces between molecules from their wavefunctions.  She worked at the Universities of Chicago and Cambridge, before becoming a lecturer at UCL (University College London), where she is now a Professor specialising in Computational Chemistry.
In developing the theory and computer codes to model the organic solid state, she has collaborated widely with experimental solid state chemists, pharmaceutical scientists, theoretical physicists and computational scientists, including leading the Basic Technology Project “Control and Prediction of the Organic Solid State”. She was awarded he RSC Interdisciplinary Prize in 2015 and elected to the Fellowship of the Royal Society in 2017 in recognition of the value of this collaborative work that has, and continues to, reveal the complexities of organic crystallisation.
Sally has written over 200 scientific publications, mainly in Chemistry journals but also in leading Pharmaceutical Science, Crystallography, and Physics journals. Those arising from the CPOSS work which form the basis of this lecture are on the website www.cposs.org.uk  . Many of these are multi-disciplinary arising from stimulating work with a large number of PhD students, PDRAs, and academic and industrial scientists from many disciplines.
Research Themes
Research Summary


Sally Price's group is concerned with modelling the intermolecular and intramolecular forces in organic molecules, such as pharmaceuticals, sufficiently realistically that they can be used for predicting the crystallization and solid state properties of the molecules.

The group has been developing computational  "Crystal Structure Prediction" (CSP) methods, to generate the crystal energy landscape, the set of crystal structures of an organic molecule which are thermodynamically plausible as polymorphs. These are contrasted with experimental searches for polymorphs, mostly through the multi-disciplinary Basic Technology project "Control and Prediction of the Organic Solid State", but also in collaboration with industrial scientists working in pharmaceutical development. These studies are developing the use of CSP methods as a complement to experimental searches for polymorphs. CSP can be used to aid structural characterisation of new polymorphs from powder diffraction data or solid state NMR data etc. It can also be used to suggest which new crystal structures could be found.

Since CSP often appears to predict more polymorphs than are observed, the group is seeking to determine which are artefacts of the approximations used in the CSP calculations, and which could be found if the right experiment were done, such as subliming onto an isomorphous template crystal, or crystallising under pressure or in a magnetic field. Thus, the group are interested in predicting the properties of organic crystals, such as solubility, morphology, elastic tensor, diamagnetic susceptibity, phonon, solid-state NMR and diffraction spectra etc.

Teaching Summary

Quantum mechanics
Academic Background
1980   Doctor of Philosophy University of Cambridge
1977   Bachelor of Arts (Honours) University of Cambridge
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