The research focus of the TCDC theme encompasses all areas of modern chemistry, including computational chemistry and modelling; theoretical chemistry and data-driven approaches to chemistry, including machine learning and AI. Computational chemistry and modelling in the theme cuts across different areas such as the design and study of catalysts and small molecules, modelling electrochemical processes, predicting and designing properties of new materials and studying the structure and function of biomolecules. A wide range of computational methods and software are being developed from quantum mechanical approaches to molecular dynamics and non-equilibrium computer simulations. Members of the theme are also actively involved in developing new theoretical approaches to rationalise and predict molecular structures and reactivity. A rapidly evolving area within the theme is the application of data-driven approaches to chemistry; some examples of this include the use of machine learning to predict reactions’ outcomes, application of unsupervised learning to biomolecular systems and artificial intelligence to predict properties of new materials.
The coordinator for this theme is Prof. Kim Jelfs. For general enquiries about this theme please contact her at k.jelfs@imperial.ac.uk or feel free to contact any members of the theme listed below for more specific enquiries.
Academic staff
Dr. Francesco Aprile
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Dr. Francesco Aprile
Prof. Michael Bearpark
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Prof. Michael Bearpark
Spectroscopy / Photochemistry / Computational Chemistry
Prof. Fernando Bresme
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Prof. Fernando Bresme
Biophysics / Materials Chemistry / Computational Chemistry
Prof. Mark Crimmin
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Prof. Mark Crimmin
Catalysis / Organometallics / Energy
Dr Clotilde Cucinotta
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Dr Clotilde Cucinotta
Computational Electrochemistry / Interfaces / Nanomaterials / Energy / Molecular Electronics
Dr Rebecca Greenaway
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Dr Rebecca Greenaway
Synthesis / High-throughput automation / Porous materials / Supramolecular chemistry
Prof. Nicholas Harrison
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Prof. Nicholas Harrison
Nanomaterials / Materials Chemistry / Theoretical Chemistry
Prof. Mimi Hii
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Prof. Mimi Hii
Catalysis / Synthesis / Flow Chemistry
Prof. Kim Jelfs
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Prof. Kim Jelfs
Computational Chemistry / Porous Materials / Supramolecular Chemistry
Prof. Alexei Kornyshev
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Prof. Alexei Kornyshev
Chemical Physics / Electrochemistry / Energy Conversion / Biophysics
Dr João P Malhado
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Dr João P Malhado
Senior teaching fellow (physical section)
Dr Jarvist Moore Frost
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Dr Jarvist Moore Frost
Theoretical chemistry / Machine learning / Photovoltaics / Semiconductors
Prof. Nick Quirke
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Prof. Nick Quirke
Emeritus Professor
Prof. Mike Robb
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Prof. Mike Robb
Quantum Chemistry / Computational Chemistry
Prof. Henry Rzepa
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Prof. Henry Rzepa
Emeritus Professor of Computational Chemistry
Prof. Ramón Vilar Compte
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Prof. Ramón Vilar Compte
Bioinorganic Chemistry / Chemical Biology / Supramolecular Chemistry
Prof. Sophia Yaliraki
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Prof. Sophia Yaliraki
Theoretical Chemistry / Self-assembling Systems