Simon Parsons


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My research in a nutshell

  • Chemical crystallography
  • Structural chemistry under extreme conditions of temperature and pressure
  • Modelling intermolecular interactions and phase transitions
  • Crystallographic computing

Current Research Interests

We are interested in understanding the effects of pressures (up to 10 GPa ~ 100 000 atm) on molecular solids.  Structural changes at high pressure can be followed experimentally with single-crystal and powder diffraction, using both X-rays and neutrons, and modelled using periodic density functional theory or semi-empirical methods to yield a precise picture of how and why materials respond to extreme conditions. Beyond the immediate area of extreme conditions research, this work has led to advances in experimental and computational crystallographic methodologies in areas such as modelling of twinned crystal structures and absolute structure determination.  High pressure can also be used as a direct probe of structure-property relationships, particularly in coordination compounds, where properties including magnetism and colour are intimately dependant on pressure-sensitive structural features such as metal-ligand bond distances and angles.

Administrative Roles

Head of Inorganic Chemistry Section.

Convenor, College of Science and Engineering Library Committee

Convenor, University Radiation Protection Committee

Co-Editor, Acta Crystallographica, Section B.

Education/Academic qualification

Doctor of Philosophy (PhD), The Synthesis and Characterisation of Some Novel Dithiazolium and Trithiazolium Ring Systems, University of New Brunswick

Award Date: 1 Jan 1991

Bachelor of Science, Durham University

Award Date: 1 Jan 1987


  • QD Chemistry
  • Crystallography
  • High Pressure


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