Our research interests are listed below, with links to our webpages for further information.
Leadership Team
Core CDT staff
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Professor Neil Allan
University of Bristol
Computational solid-state chemistry, radiation damage and ion transport
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Professor William Barford
University of Oxford
Electronic and optical processes in macromolecular systems
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Professor David Clary
University of Oxford
Chemical reaction dynamics and quantum nuclear dynamics
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Professor Jonathan Doye
University of Oxford
Computational soft condensed matter and biological materials
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Professor Fernanda Duarte Gonzalvez
University of Oxford
Computational organic chemistry ,reaction mechanism,enzyme and biomimetric catalysis
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Professor Jon Essex
University of Southampton
TMCS Co-Director
Computer simulation approaches to biological systems
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Dr Natalie Fey
University of Bristol
Computational studies of homogeneous catalysis, maps of chemical space, catalytic pathways, multivariate prediction
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Professor Jeremy Frey
University of Southampton
Non-linear spectroscopies, x-ray scattering and eScience
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Dr Martin Galpin
University of Oxford
Many-body theories of quantum condensed matter systems
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Professor Feliciano Giustino
University of Oxford
Atomistic simulation methods for real materials
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Dr David Glowacki
University of Bristol
Reaction dynamics, energy transfer, non-equilibrium statistical mechanics
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Professor Syma Khalid
University of Southampton
Simulation of large biological systems
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Professor David Manolopoulos
University of Oxford
Quantum nuclear dynamics in condensed phases, semiclassical methods
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Professor John McGrady
University of Oxford
Computational inorganic chemistry, electronic structure, bonding, catalysis
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Professor Adrian Mulholland
University of Bristol
Computational enzymology and medicinal chemistry
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Professor Robert Paton
University of Oxford
Computational organic chemistry and rational catalyst design
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Professor Chris Skylaris
University of Southampton
Development and application of linear-scaling density functional theory
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Professor Jonathan Yates
University of Oxford
Computational electronic structure and solid-state spectroscopies
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