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)