People

Current group members

group photo - June 2016:
Group photo

  • Graeme M. Day

    Dr Graeme M. Day

    Group leader, Reader in Computational Modelling of Molecular Systems
  • Postdoctoral researchers

  • Jack Yang

    Dr Jack Yang


    postdoctoral researcher (2013 - )

    funded by ERC grant ANGLE - Accelerated design and discovery of Novel molecular materials via Global Lattice Energy minimisation

  • Julien Lejeune

    Dr Julien Lejeune


    postdoctoral researcher (2013 - )

    funded by EPSRC grant EP/K018132/1 "Porous Organic Crystals: From Prediction to Synthesis and Function"

  • Angeles Pulido

    Dr Angeles Pulido


    postdoctoral researcher (2013 - )

    funded by ERC grant RobOT - Robust Organic Tectonics

  • David Case

    Dr David Case


    postdoctoral researcher (2012 - )

    funded by ERC grant ANGLE - Accelerated design and discovery of Novel molecular materials via Global Lattice Energy minimisation

  • Peter Bygrave

    Dr Peter Bygrave


    postdoctoral researcher (2012 - )

    funded by EPSRC grant EP/J01110X/1 "Directed Covalent Assembly in the Solid State: towards Predictable Solvent-free Synthesis"

  • PhD students

  • Tom Gee

    Tom Gee


    PhD student (2014 - )

    Treatment of molecular flexibility in crystal structure prediction

    funded by the EPRSC

  • Jonas Nyman

    Jonas Nyman


    PhD student (2013 - )

    Structure prediction or porous molecular crystals

    funded by ERC grant ANGLE - Accelerated design and discovery of Novel molecular materials via Global Lattice Energy minimisation

  • Josh Campbell

    Joshua Campbell


    PhD student (2013 - )

    Crystal structure prediction studies of organic molecular semiconductors

    funded by ERC grant ANGLE - Accelerated design and discovery of Novel molecular materials via Global Lattice Energy minimisation

  • Hugh Thompson

    Hugh Thompson


    PhD student (2010 - )

    Predictive methods for crystal structure prediction of flexible pharmaceutical molecules.


    funded by the Pfizer Institute for Pharmaceutical Materials Science

  • Mateusz Zelazny

    Mateusz Zelazny


    PhD student (2012 - ),
    co-supervised with Prof. Henning Sirringhaus, Cavendish Laboratory, Cambridge.

    Effect of lattice fluctuations on charge and spin transport in high mobility organic semiconductors.

Former group members

  • Eloisa Angeles-Tactay

    Eloisa Angeles-Tactay

    PhD student (2008 - 2014)
    funded by the Pfizer Institute for Pharmaceutical Materials Science

    Predicting hydrate formation and stability.

  • Edward Pyzer-Knapp

    Edward Pyzer-Knapp


    PhD student (2010 - 2013)

    Developing computational methods for analysing porous molecular solids.

    Ed's personal page
  • Daniele Tomerini

    Daniele Tomerini

    PhD student (2008 - 2012)

    Modelling studies of structure-property relationships in the TeraHertz spectra of molecular organic crystals.

  • Andreas Stegmüller

    Andreas Stegmüller

    MPhil student (2010 - )

    Modelling studies of molecular adsorption and monolayer structures on graphite surfaces.

  • Radoslaw Kaminski

    Radoslaw Kaminski

    visiting researcher (2011)
    visiting from the research group of Prof. Krzysztof Wozniak at the University of Warsaw

    Modelling studies of boronic esters.

  • Katarzyna Hejczyk

    Katarzyna Hejczyk

    PhD student (2006 - 2010)
    funded by the Pfizer Institute for Pharmaceutical Materials Science

    Crystal structure modelling and predictive tools for organic molecular salt structures.

  • Sebastian Parker

    Sebastian Parker

    Undergraduate research student (2009 - 2010)

    Model potential parameterisation for hydrogen and halogen bonds.

  • Jonathan Birtwell

    Jonathan Birtwell

    Undergraduate research student (2008 - 2009)

    Lattice vibrational energy contributions to the crystal energy landscape.

  • Roel Sanchez-Carrera

    Roel Sanchez-Carrera

    visiting researcher (2007)
    visiting from the research group of Prof. Jean-Luc Bredas at the Georgia Institute of Technology

    Lattice dynamical studies of electron-phonon coupling in organic semiconductors.

  • Aurora J. Cruz-Cabeza

    Aurora J. Cruz-Cabeza

    PhD student (2004 - 2008)
    funded by the Pfizer Institute for Pharmaceutical Materials Science

    Crystal structure modelling of cocrystal and solvate formation in molecular organic crystals.

  • Tim Cooper

    Dr Tim Cooper

    Postdoctoral Research Associate (2005 - 2008)
    Funded by the Pfizer Institute for Pharmaceutical Materials Science

    Developing methods for the prediction of crystal structures of conformationally flexible organic molecules.

Group Photos

Southampton - March 2014:
Group photo March 2010

Cambridge - March 2010:
Group photo March 2010

Cambridge - March 2008:
Group photo March 2008

Cambridge - September 2006:
Group photo September 2006