Group Members

meet the group, left-to-right:

Rebecca Clements; Joshua Dickman; Eleanor Soper; James Bramley; Jennie Martin; Graeme Day; Jay Johal; Joe Glover; Ramón Cuadrado; Patrick Butler; Chris Taylor. (missing: Joe Arnold) photo: May, 2022.

Postdoctoral Researchers

Dr Lucia Gigli

Working on the ERC project ADAM (Autonomous Discovery of Advanced Materials) "Active Learning for Computational Polymorph Landscape Analysis", a collaboration with Prof. Andrew Cooper (Liverpool) and Prof. Dr. Kerstin Thurow (Rostock).


Dr James Brixey

Currently working on the EPSRC funded Programme Grant "Digital navigation of chemical space for function", a collaboration with Liverpool and Imperial College London.


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 Joe Glover (2020 - )

Working on the ERC project ADAM (Autonomous Discovery of Advanced Materials) "Active Learning for Computational Polymorph Landscape Analysis", a collaboration with Prof. Andrew Cooper (Liverpool) and Prof. Dr. Kerstin Thurow (Rostock).

Dr Ramón Cuadrado (2020 - )

Working on the ERC project ADAM (Autonomous Discovery of Advanced Materials) "Active Learning for Computational Polymorph Landscape Analysis", a collaboration with Prof. Andrew Cooper (Liverpool) and Prof. Dr. Kerstin Thurow (Rostock).

PhD Students

Patrick Butler (2021 - )

Developing computational methods for characterising crystal energy landscapes

Funded by a University of Southampton Presidential Scholarship

Jay Johal (2021 - )

Incorporating crystal structure prediction into molecular discovery.

Working on the ERC project ADAM (Autonomous Discovery of Advanced Materials) "Active Learning for Computational Polymorph Landscape Analysis", a collaboration with Prof. Andrew Cooper (Liverpool) and Prof. Dr. Kerstin Thurow (Rostock).

Jennifer Martin (2021 - )

The Generalised Convex Hull for the Identification of Synthesisable Predicted Materials

Funder by the Leverhulme Research Centre for Functional Materials Design. co-supervised by Prof. Michele Ceriotti (EPFL)

Eleanor Soper (2021 - )

IComputational Modelling of Crystal Sponges

co-supervised by Prof. Simon Coles, in collaboration with Merck

Joe Arnold (2020 - )

Computational screening and structure prediction of energetic materials

Funded by the Air Force Office of Scientific Research.

James Bramley (2020 - )

Crystal Structure Prediction: Predicting Synthesizable Polymorphs

Funded by an EPSRC Industrial CASE studentship with Johnson Matthey.

Rebecca Clements (2020 - )

Machine learning models for crystal structure prediction

Funded by the EPSRC Centre for Doctoral Training in Next Generation Computational Modelling

Joshua Dickman (2020 - )

Including synthesisability measures in computer-guided materials discovery

School of Chemistry funded studentship and teaching assistantship

Chi Cheng (2018 - 2022)

Developing evolutionary methods for the design of molecular materials.

Funded by the Centre for Doctoral Training in Theory and Modelling in Chemical Sciences.

publications:

Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery, Chi Y. Cheng, Josh E. Campbell and Graeme M. Day, Chemical Science, 11, 4922-4933 (2020)

Shiyue Yang (2018 - 2021)

Developing advanced methods for global exploration of lattice energy surfaces.

Funded by the Chinese Scholarship Council.

publications:

Exploration and optimization in crystal structure prediction: combining basin hopping with quasi-random sampling, Shiyue Yang and Graeme M. Day, J. Chem. Theory Comput., (2021) 17, 3, 1988-1999.

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.

Alumni

PhD students

David McDonagh (2020) - Fragment-Based Energy Models and Machine Learning Methods for the Computational Study of Organic Molecular Crystals

Jonas Nyman - Computational Predictions of Structures, Inclusion Behaviour and Properties of Organic Molecular Crystals

Joshua Campbell - Crystal Structure Prediction of Organic Semiconductors

Thomas Gee - Incorporating 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


postdoc alumni

Dr Peter Spackman

Dr Olga Egorova

Dr Roohollah Hafizi

Dr Angeles Pulido

Dr Jack Yang

Dr David McMahon

Dr David Case

Dr Sridhar Neelamraju

Dr Julien Lejeune

Dr Peter Bygrave

Dr Tim Cooper


Dr Marta Dudek (visiting researcher)