Academics and research interests - Theory and Modelling in Chemical Sciences

TMCS Academic Staff

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

Leadership Team

Professor Mark Wilson

University of Oxford
TMCS Director

Atomistic models for simulation of condensed phases

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 David Logan

University of Oxford
TMCS Former Director

Quantum many-body theory in condensed matter

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 Sir David Clary University of Oxford Chemical reaction dynamics and quantum nuclear dynamics		Professor Volker Deringer University of Oxford Machine-learning-driven modelling of inorganic materials
	Professor Jonathan Doye University of Oxford Computational soft condensed matter and biological materials		Professor Fernanda Duarte Gonzalvez University of Oxford Computational organic chemistry ,reaction mechanism,enzyme and biomimetric catalysis
	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
	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
	Dr Robert Penfold University of Oxford Our research is concerned with the physical structure and chemistry of food materials		Professor Chris Skylaris University of Southampton Development and application of linear-scaling density functional theory
	Professor Jonathan Yates University of Oxford Computational electronic structure and solid-state spectroscopies