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
Dr. Francesco Aprile
Prof. Michael Bearpark
Prof. Michael Bearpark
Spectroscopy / Photochemistry / Computational Chemistry
Prof. Fernando Bresme
Prof. Fernando Bresme
Biophysics / Materials Chemistry / Computational Chemistry
Prof. Mark Crimmin
Prof. Mark Crimmin
Catalysis / Organometallics / Energy
Dr Clotilde Cucinotta
Dr Clotilde Cucinotta
Computational Electrochemistry / Interfaces / Nanomaterials / Energy / Molecular Electronics
Dr Rebecca Greenaway
Dr Rebecca Greenaway
Synthesis / High-throughput automation / Porous materials / Supramolecular chemistry
Prof. Nicholas Harrison
Prof. Nicholas Harrison
Nanomaterials / Materials Chemistry / Theoretical Chemistry
Prof. Mimi Hii
Prof. Mimi Hii
Catalysis / Synthesis / Flow Chemistry
Prof. Kim Jelfs
Prof. Kim Jelfs
Computational Chemistry / Porous Materials / Supramolecular Chemistry
Prof. Alexei Kornyshev
Prof. Alexei Kornyshev
Chemical Physics / Electrochemistry / Energy Conversion / Biophysics
Dr João P Malhado
Dr João P Malhado
Senior teaching fellow (physical section)
Dr Jarvist Moore Frost
Dr Jarvist Moore Frost
Theoretical chemistry / Machine learning / Photovoltaics / Semiconductors
Prof. Nick Quirke
Prof. Nick Quirke
Emeritus Professor
Prof. Mike Robb
Prof. Mike Robb
Quantum Chemistry / Computational Chemistry
Prof. Henry Rzepa
Prof. Henry Rzepa
Emeritus Professor of Computational Chemistry
Prof. Ramón Vilar Compte
Prof. Ramón Vilar Compte
Bioinorganic Chemistry / Chemical Biology / Supramolecular Chemistry
Prof. Sophia Yaliraki
Prof. Sophia Yaliraki
Theoretical Chemistry / Self-assembling Systems