Professor Nora H. de Leeuw

Contact Info:


Cardiff University, Main Building, Park Place, Cardiff CF10 3AT


Phone:+44 (0)29 2087 0658



Academic Qualifications and Appointments

–B.Sc. (Hons)–1994


–Lecturer in Physical Chemistry, University of Reading–2000

–EPSCR Advanced Research Fellowship–2002

–Reader in Computational Materials Science, School of

Crystallography, Birkbeck College London–2004

Professor of Computational Materials Science, University                College London – 2007

–Royal Society Wolfson Research Merit Award–2009

–Invited Professor at the University of Paris-Est, France–2011

–Professor of Theoretical Geochemistry and Mineralogy,

–Department of Earth Sciences, Utrecht University, The     Netherlands–2012

–Royal Society Industry Fellowship, University College London & AWE–2014

–William Penny Fellowship, AWE–2014

–Pro Vice-Chancellor, International and Europe, Cardiff University, Wales–2015


Field of Specialization

Computational materials chemistry, focused on (i) Sustainable energy: CO2 capture, storage and utilisation; Nuclear energy materials; Biomass conversion, (ii) Biomaterials; (iii) Surface science & Catalysis; (iv) Mineral nucleation and crystal growth.

Present Research

Development and application of computational techniques to investigate materials properties in the following broad research areas:

-Catalysis for energy applications

-Surface sorption and reactivity

-Crystal growth & nucleation



My research interests include computational investigations of transition metal catalysts for partial oxidation processes; sulfide catalysts for CO2 conversion into  chemical feedstock molecules; metal hydrides for hydrogen storage and nuclear fuel; nucleation and growth of carbonates for CO2 sequestration; biomineralisation  and templated growth; structure/property relationships in natural bone tissue and bio-active glasses; nuclear fission track annealing and He diffusion in radiation  damaged materials; and organic/inorganic composites.  The computational methods used cover a range of techniques, from very accurate ab initio calculations of relatively small systems to interatomic potential-based simulations of large bulk and surface systems, including solvent and solvated ions and molecules. An important part of our research programme is the necessary

development of reliable models for the complex systems under investigation.  I interact strongly with experimental groups, both in the UK (UCL, Sheffield, Leeds) and abroad (Universities of Muenster, Utrecht, Arizona, Paris-Est) providing fruitful synergy between computation and experiment.

Representative Publications

S.S. Tafreshi, A. Roldan, N.Y. Dzade, N.H. de Leeuw, Adsorption of hydrazine on the perfect and defective Cu (111) surface: A dispersion-corrected DFT study. Surf. Sci. (2014) 622, 1-8.


S. Haider, D. Di Tommaso, N.H. de Leeuw, Density Functional Theory simulations of the structure, stability and dynamics of iron sulphide clusters in water. Phys. Chem. Chem. Phys. (2013) 15, 4310-4319.


R.I. Ainsworth, D. Di Tommaso, J.K. Christie, N.H. de Leeuw, Polarizable force field development and molecular dynamics study of phosphate-based glasses. J. Chem. Phys. (2012) 137, 234502.


S. Irrera, N.H. de Leeuw, A Density Functional Theory study of the adsorption of

uracil on the Au(100) surface. Proc. Royal Soc. A (2011) 467, 1959-1969.


N.H. de Leeuw, C.R.A. Catlow, H.E. King, A. Putnis, K. Muralidharan, P. Deymier, M. Stimpfl, M.J. Drake, Where on Earth has our water come from? Chem. Commun. (2010) 46, 8923-8925.


© Copyright 2017. All rights reserved

Webmaster: Richard Tia