PhD in the computational prediction of synthetically accessible supramolecular materials

Career overview

Professor Kim Jelfs is a member of the Department of Chemistry at Imperial College London, where they hold the position of Professor in Computational Materials Chemistry. Their research focuses on utilising computational approaches to enable the discovery of functional molecular materials. Specifically, Professor Jelfs investigates the prediction of these materials'' assembly as individual units and how this affects self-assembly and properties. Their work aims to apply large-scale computational screening of precursor libraries, creating databases of viable, functional materials. Professor Jelfs collaborates closely with synthetic chemists to realise the predictions made through computational methods. Their research interests include porous molecular materials, organic electronics, and membrane materials. Professor Jelfs'' work is supported by various funding bodies, including the Royal Society, the Engineering and Physical Sciences Research Council (EPSRC), the Leverhulme Trust, and the European Research Council (ERC), as well as industry partnerships.

Research interests

Professor Jelfs'' research focuses on computational approaches for enabling functional molecular material discovery. They investigate the prediction of materials'' assembly as individual units and how this affects self-assembly and properties. Their work aims to apply large-scale computational screening of precursor libraries, creating databases of viable, functional materials. Professor Jelfs'' research includes a strong emphasis on porous molecular materials, organic electronics, and membrane materials. They maintain strong collaborations with synthetic partners to realise their predictions and are currently funded by the Royal Society, the Engineering and Physical Sciences Research Council (EPSRC), the Leverhulme Trust, the European Research Council (ERC), and industry.