Our research interests are listed below, with links to our webpages for further information.

Leadership Team
 

Professor David Logan

University of Oxford
TMCS Director

Quantum many-body theory in condensed matter

Professor Fred Manby

University of Bristol
TMCS Co-director

Electronic structure methods for molecular and solid-state systems

Professor Graeme Day

University of Southampton
TMCS Co-Director

Methods for crystal structure and property prediction

Professor Mark Wilson

University of Oxford
TMCS Deputy Director

Atomistic models for simulation of condensed phases

 

Core CDT staff
 

Professor Neil Allan

University of Bristol

Computational solid-state chemistry, radiation damage and ion transport

Professor William Barford

University of Oxford

Electronic and optical processes in macromolecular systems

Professor David Clary

University of Oxford

Chemical reaction dynamics and quantum nuclear dynamics

Professor Jonathan Doye

University of Oxford

Computational soft condensed matter and biological materials

Professor Jon Essex

University of Southampton
TMCS Co-Director

Computer simulation approaches to biological systems

Dr Natalie Fey

University of Bristol

Computational studies of homogeneous catalysis, maps of chemical space, catalytic pathways, multivariate prediction

Professor Jeremy Frey

University of Southampton

Non-linear spectroscopies, x-ray scattering and eScience

Dr Martin Galpin

University of Oxford

Many-body theories of quantum condensed matter systems

Professor Feliciano Giustino

University of Oxford

Atomistic simulation methods for real materials

Dr David Glowacki

University of Bristol

Reaction dynamics, energy transfer, non-equilibrium statistical mechanics

Professor Syma Khalid

University of Southampton

Simulation of large biological systems

Professor David Manolopoulos

University of Oxford

Quantum nuclear dynamics in condensed phases, semiclassical methods

Professor John McGrady

University of Oxford

Computational inorganic chemistry, electronic structure, bonding, catalysis

Professor Adrian Mulholland

University of Bristol

Computational enzymology and medicinal chemistry

Professor Robert Paton

University of Oxford

Computational organic chemistry and rational catalyst design

Professor Chris Skylaris

University of Southampton

Development and application of linear-scaling density functional theory

Dr David Tew

University of Bristol

Methods in electronic structure and quantum dynamics

Professor Jonathan Yates

University of Oxford

Computational electronic structure and solid-state spectroscopies

 

EPSRC University of Oxford University of Bristol University of Southampton