The Computational Materials Science Group
Imperial College London,
Daresbury and Rutherford Appleton Laboratories
Professor Nicholas Harrison
Head of Group
Electronic structure of strongly correlated systems.
First principles materials discovery.Members of the Group at Daresbury and Rutherford Appleton Laboratories
Dr Barbara Montanari
Senior Research Scientist
Development of the CRYSTAL code
Ferromagnetism in carbon based materials
Dr Keith Refson
Senior Research Scientist
Development of the CASTEP code
First principles simulation of minerals
Hydrogen intercalation into light metallic alloys
Dr Barry Searle
Research Scientist
Development of the DLVisualize code
The theory of X-ray adsorbtion spectroscopy
Porting and optmisation of the CRYSTAL
Dr Leonardo Bernasconi
Senior Research Scientist
Time Dependent Density Functional Theory
Development of the CRYSTAL code
Dr Dominik Jochym
Research Scientist
Development of time dependent density functional theory in the CASTEP code.
Dr Daniel Jones
Research Scientist
Development of a massively parallel (divide and conquer) version of the CRYSTAL code.
Members of the Group at Imperial College
Research Fellows
Dr Giuseppe Mallia
Postdoctoral Research Assistant
CRYSTAL on High Performance Computers
Defects, magnetism and surface chemistry of oxide materials
Dr Wei Wu
Postdoctoral Research Assistant
Molecular electronics
Molecular magnetism and theory of magnetic resonance in organic materials
Dr Ruth Martinez Casado
Newton Fellow
He Scattering from Oxide Surfaces
Periodic MP2 theory using CRYSTAL / CRYSCOR
PhD Students
Mr Ehsan Ahmad
PhD Student
PEM Fuel Cells
Start: June 2010
Supervision: Prof Anthony Kucernak and Prof. Nicholas M Harrison
Ms Romi Kaur Korotana
PhD student
Magnetocaloric behaviour of perovskite manganates
Start: October 2010
Supervision: Prof. Nicholas M Harrison
Mr Frederico Sanches
PhD student
Photovoltaic production of hydrogen - TiO2 anatase surfaces
Start: October 2010
Supervision: Prof. Nicholas M Harrison
Ms Monica Patel
PhD student
Photovoltaic production of hydrogen - TiO2 rutile water interfaces
Start: October 2011
Supervision: Prof. James Durrant, Prof. Nicholas M Harrison
Ms Nina Kearsey
PhD student
Theory and simulation of spin transport in organic semiconductor devices
Start: October 2011
Supervision: Dr Arash Mostofi, Prof. Andrew Fisher (UCL), Prof. Nicholas M Harrison
Mr Tim Zuehlsdorff
PhD student
Theory and simulation of metal/semiconductor nanoparticle interfaces for solar energy storage
Start: October 2011
Supervision: Dr Peter Haynes, Dr James Spencer, Dr Jason Riley, Prof. Nicholas M Harrison
Mr Mohammed Ibrahim
PhD student
Mechanical properties and decohesion laws of crystalline titania-based smart coatings: a multiscale investigation
Start: October 2011
Supervision: Dr Daniele Dini, Prof. Alessandro de Vita (KCL), Prof. Nicholas M Harrison
Mr Ross Webster
PhD student
Calculating excited states in condensed matter
Start: October 2011
Supervision: Prof. Nicholas M Harrison
Mr Michael Parkes
PhD student
Theoretical Studies of chemical reactions at interfaces in solid oxide fuel cells
Start: October 2011
Supervision: Prof. Nicholas M Harrison, Prof Nigel Brandon
Mr Vincent Chen
PhD student
Theoretical Study of Surface Processes in Chemical Heap Leaching of Chalcopyrite
Start: October 2012
Supervision: Prof. Nicholas M Harrison and Dr Tricia Hunt
Mr Thomas Edwards
PhD student
A Multiscale Study of Extremely Thin Absorber solar cells
Start: October 2012
Supervision: Dr Andrew Horsfield Prof. Nicholas M Harrison
Mr Bruno Camino
PhD student
An ab initio study of photoemission from surfaces.
Start: October 2013
Supervision: Prof. Nicholas M Harrison
MSci and MRes Students
Mr Karan Agrawal
MRes in Nanomaterials Student 2011-12
Separation of carbon nanutubes based on charge affinity
Ms Chuan-Wen Kuo
MRes in Nanomaterials Student 2011-12
Previous Members of the Group
Dr Leandro Liborio
Postdoctoral Research Assistant until September 20011
Now working in an Patent Office in Reading
Dr Christine Hough (nee Bailey)
Research Scientist & Part-time PhD Student
Graduated 2011
Quantitative Analyst at Haven Power
Development of methods for locating transition states in complex energy surfaces
Novel fluorination catalysts based on AlF3
Ms Su Chew
MRes in Nanomaterials Student 2009/10
Mr Naunidh Virk
MRes in Nanomaterials Student 2009/10
Dr Giulia De Fusco
PhD Student
Ferromagnetism in metallo-organic systems
Graduated 2011: Now modelling assurance risk for Willis Group, London !
Dr Stanko Tomic
Senior Research Scientist until 2011
Now a Reader in Physics at the University of Salford.
Dr Ling Ge
Graduated 2009
Now a postdoctoral researcher - Department of Chemistry, Imperial College London
Electron Transport in Carbon Peapod Structures
Simulations of ionic liquids
Dr Wutthikrai Busayarporn
PhD Student
X-ray Adsorbtion Spectroscopy
Graduated 2010
Dr Leonardo Pisani
2005-2008 Now working for money in the city of London (sigh)
Dr Joanne Carr
2007-2009 Now working at the Open university
Exploring Energy Landscapes
Discrete Path Sampling
Global Optimisation
Dr Sanghamitra Mukhopadhyay
Postdoctoral Research Assistant
Novel fluorination catalysts based on AlF3
Electronic structure and magnetism of doped transition metal silicides
Ms Anna Simon i Ampurdanes
ERASMUS Student Visiting from Barcelona
Co Substitution in TiO2
- Dr Jennifer Chan, National Renewable Energy Laboratory, Golden, Colarado, USA
- Dr Joe Muscat, Unilever
- Dr Mike Towler, Theory of Condensed Matter, University of Cambridge
- Dr Marina Koudriachova, Department of Chemistry, University College London
Gallery - Photographs of the Group Working Hard - and Not So Hard
2007