The Computational Materials Science Group
Imperial College London,
Daresbury and Rutherford Appleton Laboratories
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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
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Dr Barbara Montanari Senior Research Scientist Development of the CRYSTAL code Ferromagnetism in carbon based materials |
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Dr Keith Refson Senior Research Scientist Development of the CASTEP code First principles simulation of minerals Hydrogen intercalation into light metallic alloys |
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Dr Barry Searle Research Scientist Development of the DLVisualize code The theory of X-ray adsorbtion spectroscopy Porting and optmisation of the CRYSTAL |
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Dr Leonardo Bernasconi Senior Research Scientist Time Dependent Density Functional Theory Development of the CRYSTAL code |
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Dr Dominik Jochym Research Scientist Development of time dependent density functional theory in the CASTEP code. |
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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
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Dr Giuseppe Mallia Postdoctoral Research Assistant CRYSTAL on High Performance Computers Defects, magnetism and surface chemistry of oxide materials |
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Dr Wei Wu Postdoctoral Research Assistant Molecular electronics Molecular magnetism and theory of magnetic resonance in organic materials |
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Dr Ruth Martinez Casado Newton Fellow He Scattering from Oxide Surfaces Periodic MP2 theory using CRYSTAL / CRYSCOR |
PhD Students
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Mr Ehsan Ahmad PhD Student PEM Fuel Cells Start: June 2010 Supervision: Prof Anthony Kucernak and Prof. Nicholas M Harrison |
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Ms Romi Kaur Korotana PhD student Magnetocaloric behaviour of perovskite manganates Start: October 2010 Supervision: Prof. Nicholas M Harrison |
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Mr Frederico Sanches PhD student Photovoltaic production of hydrogen - TiO2 anatase surfaces Start: October 2010 Supervision: Prof. Nicholas M Harrison |
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Ms Monica Patel PhD student Photovoltaic production of hydrogen - TiO2 rutile water interfaces Start: October 2011 Supervision: Prof. James Durrant, Prof. Nicholas M Harrison |
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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 |
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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 |
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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 |
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Mr Ross Webster PhD student Calculating excited states in condensed matter Start: October 2011 Supervision: Prof. Nicholas M Harrison |
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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 |
MSci and MRes Students
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Mr Karan Agrawal MRes in Nanomaterials Student 2011-12 Separation of carbon nanutubes based on charge affinity |
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Ms Chuan-Wen Kuo MRes in Nanomaterials Student 2011-12 |
Previous Members of the Group
- 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
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Dr Leandro Liborio Postdoctoral Research Assistant until September 20011 Now working in an Patent Office in Reading |
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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 |
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Ms Su Chew MRes in Nanomaterials Student 2009/10 |
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Mr Naunidh Virk MRes in Nanomaterials Student 2009/10 |
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Dr Giulia De Fusco PhD Student Ferromagnetism in metallo-organic systems Graduated 2011: Now modelling assurance risk for Willis Group, London ! |
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Dr Stanko Tomic Senior Research Scientist until 2011 Now a Reader in Physics at the University of Salford. |
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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 |
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Dr Wutthikrai Busayarporn PhD Student X-ray Adsorbtion Spectroscopy Graduated 2010 |
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Dr Leonardo Pisani 2005-2008 Now working for money in the city of London (sigh) |
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Dr Joanne Carr 2007-2009 Now working at the Open university Exploring Energy Landscapes Discrete Path Sampling Global Optimisation |
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Dr Sanghamitra Mukhopadhyay Postdoctoral Research Assistant Novel fluorination catalysts based on AlF3 Electronic structure and magnetism of doped transition metal silicides |
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Ms Anna Simon i Ampurdanes ERASMUS Student Visiting from Barcelona Co Substitution in TiO2 |