The Computational Materials Science Group : People

Current Members of the Group

Professor Nicholas Harrison
Principle Investigator
Electronic structure of strongly correlated systems.
First principles materials discovery.

Research Fellows and Research Assistants

Dr Giuseppe Mallia
Senior Computational Scientist
Materials Chemsitry
Dr Paolo Restuccia
Research Fellow
Materials Ageing
Dr Ehsan Ahmad
Research Fellow
Catalysis and Corrosion

Graduate Students

Picture of Victor Chang Mr Victor Chang
Photoelectron Spectroscopy
Picture of Carles Belles Mr Carles Belles
Multiscale Modelling of Corrosion Scale Growth
Ms Zainab Alaithan
Optimisation of zeolite catalysts
Mr Chris Sewell
Automated modelling of surface and interface chemistry
Picture of Bingxin Li Mr Bingxin Li
Corrosion of Mg Surfaces - Negative Difference Effect
Picture of Rashid al-eidos Mr Rashid al-Heidos
Corrosion of Al Surfaces

Former Members of the Group


Former Members of Staff

Mr Vic Saunders
A world leading computational chemist
A primary developer of CRYSTAL
Sadly Vic passed away at the age of 74 in 2007
Dr Adrian Wander
Surfaces and Interfaces
Senior Research Scientist 1999-2008
Dr Keith Refson
Development of CASTEP and interpretation of inelastic neutron scattering.
Senior Research Scientist 2001-2014
Dr Barry Searle
Development of the DLVisualize code : now STFC Computational Scientist
Senior Computational Scientist
Dr Joanne Carr
Exploring Energy Landscapes, Discrete Path Sampling, Global Optimisation
Research Scientist 2007-2009
Picture of Stanko Tomic Dr Stanko Tomic
Semiconductor Physics
Senior Research Scientist 2003-2011
Dr Dominik Jochym
Development of TDDFT in CASTEP, now STFC Computational Scientist
Research Scientist
Picture of Leonardo Bernasconi Dr Leonardo Bernasconi
Time Dependent Density Functional Theory in the CRYSTAL code
Senior Research Scientist 2008-2018

Former Research Fellows and Research Assistants

Picture of Barbara Montanari Dr Barbara Montanari
Ferromagnetism in carbon based materials
Joined STFC in 2004 now Head of Comp. Sci. and Eng. Division
Picture of Leonardo Pisani Dr Leonardo Pisani
2D Materials
EPSRC PDRA 2005-2008
Dr Sanghamitra Mukhopadhyay
Novel fluorination catalysts based on AlF3
Magnetism of doped transition metal silicides
EPSRC PDRA 2005-2009
Dr Mariana Koudrichova
Solid state battery anodes3
Newton Fellow, 2006-2010
Picture of Leandro Liborio Dr Leandro Liborio
Nanostructured Functional Materials
EPSRC PDRA, 2009-2011
Picture of Wei Wu Dr Wei Wu
Molecular electronics
EPSRC PDRA 2009-2013
Picture of Ruth Martinex Casado Dr Ruth Martinez Casado
He Scattering from Oxide Surfaces
Newton Fellow 2013-2017
Picture of Ehsan Ahmad Dr Ehsan Ahmad
PEM Fuel Cells, Catalysis, Corrosion
EPSRC PDRA 2000-2020

Former Doctoral Students

Dr Mike Towler
Electron correlation and magnetism in Mott Insulators2
Graduated from Univ. of Bristol 1994
Dr Joe Muscat
Phase stability and surface science of TiO2
Graduated from Univ. of Manchester, 1999
Dr Jenny Chan
Magnetism in carbon polymorphs
Graduated 2006
Dr Ling Ge
Electron Transport in Carbon Peapod Structures
Graduated 2009
Dr Wutthikrai Busayarporn
X-ray Adsorbtion Spectroscopy
Graduated 2010
Dr Giulia De Fusco
Ferromagnetism in metallo-organic systems
Graduated 2011
Dr Christine Hough (nee Bailey)
Novel fluorination catalysts based on AlF3
Graduated 2011
Picture of Romi Kaur Korotana Ms Romi Kaur Korotana
Magnetocaloric behaviour of perovskite manganates
Graduated 2014
Picture of Frederico Sanchez Mr Frederico Sanches
Photovoltaic production of hydrogen - TiO2 anatase surfaces
Graduated 2014
Picture of Monica Patel Ms Monica Patel
Photovoltaic production of hydrogen - TiO2 rutile water interfaces
Graduated 2014
Picture of Tim Zuehlsdorff Dr Tim Zuehlsdorff
Implementation of linear scaling TDDFT in the ONETEP code
Graduated 2014
Picture of Mohammed Ibrahim Dr Mohammed Ibrahim
Mechanical properties and decohesion laws of crystalline titania-based smart coatings: a multiscale investigation

Picture of Ross Webster Dr Ross Webster
Excited states in condensed matter
Graduated 2015
Dr Michael Parkes
Theoretical Studies of chemical reactions at interfaces in solid oxide fuel cells
Graduated 2015
Dr Thomas Edwards
A Multiscale Study of Extremely Thin Absorber solar cells
Graduated 2015
Dr Vincent Chen
Theoretical Study of Surface Processes in Chemical Heap Leaching of Chalcopyrite
Graduated 2016
Dr Bruno Camino
An ab initio study of photoemission from surfaces.
Graduated 2016
Dr Andy McMahon
Hybrid perovskite photovoltaics
Graduated 2018
Dr Mariana Hilderbrand
2D Materials - organic electronics
Graduated 2019