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Projects and supervisors

The Departments and academics contributing to the CDT and a list of projects.

The University Departments and the academics participating in the CDT, together with subjects areas suitable for PhD study from 2nd year, are listed below. Projects which are co-supervised by industrial partner are indicated by asterisk. Please note that the project areas are subject to change, and further projects will be added as the Centre develops.

Department of Chemistry

Ali Alavi, Stuart Althorpe, Andreas Bender, Stephen Elliott, Daan Frenkel ForMemRS, Robert Glen, Steve Jenkins, Michiel Sprik, Alex Thom, Michele Vendruscolo, David WalesJonathan Goodman

Project Title (click on link for detailed description)Contact
Self-assembly of mesoscopic structures and nanodevices David Wales
Free energy landscapes and observation time scales David Wales
Structure prediction and machine learning for variable pathogens David Wales
Density functional theory modelling of electric double layers at oxide/electrolyte interfaces Michiel Sprik
Development of a single electrode electrochemical cell Michiel Sprik
Activation of the discharge of species adsorbed on oxide surfaces Michiel Sprik
Heat control in electronic circuits at the nanoscale Stephen Elliott
In silico materials design Stephen Elliott
Non-Collinear Magnetism at Chiral Surfaces Steve Jenkins
Kinetics of Surface Reconstruction Steve Jenkins
Parametrisation of electronic energies via reduced density matrices using machine learning techniques Ali Alavi/ (Eng)


Department of Engineering

David Cebon, Fehmi Cirak, Gábor CsányiVikram Deshpande, Norman Fleck FRS, Volker Deringer, John Bigging

Project TitleContact
Parametrisation of electronic energies via reduced density matrices using machine learning techniques /Ali Alavi (Chem)
Patterned shape changes in liquid crystal elastomers: when the material is the machine
Surface-tension driven deformations in soft solids
Tensile elastic instabilities


Department of Materials Science & Metallurgy

Paul Bristowe, Sir Harry Bhadeshia FRS, James Elliott, Chris Pickard

Project TitleContact
The future of materials visualisation Chris Pickard
Structure prediction of interfaces in two-dimensional materials Chris Pickard / Georg Schusteritsch
Structure determination of interfaces in complex oxides Chris Pickard / Georg Schusteritsch
Compaction and flow of organic crystalline powder materials
Mechanical, electrical and thermal properties of carbon nanotube fibres
Multiscale modelling of nanoparticle interactions in rubbers


Department of Physics

Emilio ArtachoJacqui Cole, Gareth Conduit, Rosana Collepardo-Guevara, Ulrich Keyser, Austen Lamacraft, Richard Needs, Nikos Nikiforakis, Mike Payne FRS,

Project TitleContact
Theory and simulation of electronic stopping power for radiation damage Emilio Artacho
Water in the nanoscale Emilio Artacho
Electrons in materials with two-dimensional confinement Emilio Artacho
Materials Discovery for Dye-Sensitized Solar Cells: Coupling Data-Mining with Machine Learning Jacqui Cole
Predicting New Materials for Magnetism: Employing Data Science with Machine Learning Jacqui Cole
Functionalising the Dye-Sensitized Solar Cell: Molecular Dynamics of Dye/TiO2 Interfaces Jacqui Cole
A new multi-scale model to explore the link between epigenomes and genome organization at the nanoscale level Rosana Collepardo-Guevara
A new computational strategy to learn how to rationally design novel chromatin nanostructures Rosana Collepardo-Guevara
Computer simulations to design new responsive DNA origami nanopores Rosana Collepardo-Guevara/Ulrich Keyser

Exploring the energy landscape of histone tail proteins: structural disorder, epigenetic effects, and DNA binding

Rosana Collepardo-Guevara/David Wales
Inter-atomic forces in Quantum Monte Carlo Gareth Conduit
Design of metallic materials for additive manufacturing applications using artificial intelligence approach Gareth Conduit
Accelerating first-principles simulations on emerging computer architectures Mike Payne / Phil Hasnip (York)
Computational drug discovery by combining physics with deep learning Alpha Lee
Accelerating chemical synthesis through machine learning and rational experiment design (with Professor Matthew Gaunt, Department of Chemistry) Alpha Lee
Data-driven design of soft materials using machine learning Alpha Lee
Understanding the structure of concentrated electrolytes in bulk and in confinement (with Professor Susan Perkin, University of Oxford) Alpha Lee

Topological materials at finite temperature

Bartomeu Monserrat
Photovoltaics at finite temperature Bartomeu Monserrat
Superconductivity at extreme pressures Bartomeu Monserrat


The CDT is closely associated with the Lennard-Jones (LJ) Centre for Computational Material Science (link opens in a new window), established in 2011 via a strategic investment from the University. Through the LJ Centre, the CDT students can readily access an existing community of researchers across the physical sciences throughout the University in a seamless and efficient way. The LJ Centre also provides a forum for students to disseminate their results, organize their own scientific meetings and invite visiting researchers drawn by its high international standing.

Inter-atomic forces in Quantum Monte Carlo