Group Members
Postdoctoral Researchers
Dr Chris Taylor
Currently working on the EPSRC funded project "A Supramolecular Gel Phase Crystallisation Strategy", a collaboration with Prof. Jon Steed (Durham).
Developing crystal structure prediction methodologies, and applications to polymorph screening of pharmaceutical molecules.
Previously working on the ERC ANGLE project developing crystal structure prediction of multi-component materials.
Dr Roohollah Hafizi
Working on the EPSRC funded project "Active Learning for Computational Polymorph Landscape Analysis", a collaboration with Prof. Dave Woods (Southampton Statistical Sciences Research Institute).
Developing machine learning methods for evaluating accurate energies of molecular crystals, and global analysis of their energy landscapes.
Dr Peter Spackman
Funded through our work with the Leverhulme Research Centre for Functional Materials Design.
Code development, applications of computational methods to materials discovery, in collaboration with Andy Cooper's group at the University of Liverpool.
Dr Olga Egorova
Based in the Southampton Statistical Sciences Research Institute. Working on the EPSRC funded project "Active Learning for Computational Polymorph Landscape Analysis", a collaboration with Prof. Dave Woods.
Developing machine learning methods for evaluating accurate energies of molecular crystals, and global analysis of their energy landscapes.
PhD Students
David McDonagh
Working on machine learning applications in crystal structure prediction.
Funded by the Centre for Doctoral Training in Theory and Modelling in Chemical Sciences.
Shiyue Yang
Developing advanced methods for global exploration of lattice energy surfaces.
Funded by the Chinese Scholarship Council.
Victor Do Nascimento
Developing methods to predict the formation of crystalline hydrates.
Part of the Centre for Doctoral Training in Theory and Modelling in Chemical Sciences. Funded by Pfizer and the Cambridge Crystallographic Data Centre.
Chi Cheng
Developing evolutionary methods for the design of molecular materials.
Funded by the Centre for Doctoral Training in Theory and Modelling in Chemical Sciences.
Alumni
PhD students
Jonas Nyman - Computational Predictions of Structures, Inclusion Behaviour and Properties of Organic Molecular Crystals
Joshua Campbell - Crystal Structure Prediction of Organic Semiconductors
Thomas Gee - Inforporating Molecular Flexibility and Conformational Variability into Crystal Structure Prediction
Hugh Thompson (University of Cambridge) - Extending Crystal Structure Prediction Methods towards Flexible Molecules
Edward Pyzer Knapp (University of Cambridge) - Exploring the Crystal Energy Landscapes of Porous Molecular Crystals
Daniele Tomerini (University of Cambridge) - A Computational Anaysis of the Vibrational Absorption of Molecular Solids in the Terahertz Range
Eloisa Angeles (University of Cambridge) - Computational Prediction of Hydrate Formation in Organic Crystal Structures
Katarzyna Hejczyk (University of Cambridge) - Application of Crystal Structure Prediction to Salts and Cocrystals
Aurora Cruz Cabeza (University of Cambridge) - On the Prediction, Rationalisation and Discovery of New Crystal Forms
postdocs
Angeles Pulido
Jack Yang
David McMahon
David Case
Sridhar Neelamraju
Julien Lejeune
Peter Bygrave
Tim Cooper
Marta Dudek (visiting researcher)