HOME GROUP RESEARCH TEACHING

The Computational Materials Science Group
Imperial College London,
Daresbury and Rutherford Appleton Laboratories

Picture of Nicholas Harrison 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

Picture of Barbara Montanari Dr Barbara Montanari
Senior Research Scientist
Development of the CRYSTAL code
Ferromagnetism in carbon based materials

Picture of Keith Refson Dr Keith Refson
Senior Research Scientist
Development of the CASTEP code
First principles simulation of minerals
Hydrogen intercalation into light metallic alloys

Picture of Barry Searle Dr Barry Searle
Research Scientist
Development of the DLVisualize code
The theory of X-ray adsorbtion spectroscopy
Porting and optmisation of the CRYSTAL

Picture of Leonardo Bernasconi Dr Leonardo Bernasconi
Senior Research Scientist
Time Dependent Density Functional Theory
Development of the CRYSTAL code

Picture of Dominik Jochym Dr Dominik Jochym
Research Scientist
Development of time dependent density functional theory in the CASTEP code.

Picture of Daniel Jones 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

Picture of Giuseppe Mallia Dr Giuseppe Mallia
Postdoctoral Research Assistant
CRYSTAL on High Performance Computers
Defects, magnetism and surface chemistry of oxide materials

Picture of Wei Wu Dr Wei Wu
Postdoctoral Research Assistant
Molecular electronics
Molecular magnetism and theory of magnetic resonance in organic materials

Picture of Ruth Martinex Casado Dr Ruth Martinez Casado
Newton Fellow
He Scattering from Oxide Surfaces
Periodic MP2 theory using CRYSTAL / CRYSCOR

PhD Students

Picture of Ehsan Ahmad Mr Ehsan Ahmad
PhD Student
PEM Fuel Cells
Start: June 2010
Supervision: Prof Anthony Kucernak and Prof. Nicholas M Harrison

Picture of Romi Kaur Korotana Ms Romi Kaur Korotana
PhD student
Magnetocaloric behaviour of perovskite manganates
Start: October 2010
Supervision: Prof. Nicholas M Harrison

Picture of Frederico Sanchez Mr Frederico Sanches
PhD student
Photovoltaic production of hydrogen - TiO2 anatase surfaces
Start: October 2010
Supervision: Prof. Nicholas M Harrison

Picture of Monica Patel Ms Monica Patel
PhD student
Photovoltaic production of hydrogen - TiO2 rutile water interfaces
Start: October 2011
Supervision: Prof. James Durrant, Prof. Nicholas M Harrison

Picture of Nina Kearsey 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

Picture of Tim Zuehlsdorff 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

Picture of Mohammed Ibrahim 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

Picture of Ross Webster Mr Ross Webster
PhD student
Calculating excited states in condensed matter
Start: October 2011
Supervision: Prof. Nicholas M Harrison

Picture of k 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

Picture of Karan Agrawal Mr Karan Agrawal
MRes in Nanomaterials Student 2011-12
Separation of carbon nanutubes based on charge affinity

Picture of Wendy Kuo Ms Chuan-Wen Kuo
MRes in Nanomaterials Student 2011-12

Previous Members of the Group

Gallery - Photographs of the Group Working Hard - and Not So Hard

2007