Kim Jelfs completed her PhD in Computational Chemistry at University College London, working on the development and application of modelling to understand zeolite crystal growth and was awarded the Ramsay Medal for the best completing PhD student. She was subsequently a visiting researcher at the Universitat de Barcelona, working with Prof. Stefan Bromley on the prediction of silicate cluster formation, before moving to the University of Liverpool, working as a PDRA across the experimental groups of Profs. Matt Rosseinsky and Andy Cooper. She was focused upon modelling porous materials, with my expertise spanning zeolites, metal-organic frameworks, polymers and porous molecular materials. Several of her computational predictions were experimentally realised. She began at Imperial in 2013 as a Royal Society University Research Fellow (URF) and since 2022 is a Professor of Computational Material Chemistry. Kim was awarded a 2018 Royal Society of Chemistry Harrison-Meldola Memorial Prize, a 2019 Philip Leverhulme Prize in Chemistry and was named the 2022 UK Blavatnik Awards Laureate in Chemistry. Kim holds an ERC Starting Grant and is an Associate Editor for Chemical Communications.

Austin completed her PhD at the University of Oregon in the United States where she focused on developing open source postprocessing software to enhance data analysis of solid-state and molecular calculations and modelling defects in MOFs. Austin is now developing methods for the realization of novel porous liquids. Austin will be an Imperial I-X fellow working in closed loop optimisation for chemical discovery from Oct 2023.

Gokay completed his PhD in Materials Science and Engineering at Koc University in Turkey, working on high throughput screening of metal organic frameworks for gas capture and membrane applications. As part of Kim’s ERC Grant, he focuses on discovery of novel porous organic materials utilizing a wide range of molecular simulation and artificial intelligence methods.

Charlotte joined the group in 2019 firstly as an MRes student with a particular interest in sustainable energy materials. Her PhD project from October 2020 will focus on the modelling of polymer membranes for energy conversion and storage and will be co-supervised by Dr Qilei Song, Prof. Anthony Kucernak, and Prof. Nigel Brandon.

Annabel joined the group in 2020, having received her MChem degree from the University of Manchester. She is undertaking a REACT CDT programme on automating reaction condition prediction of supramolecular organic assemblies and is co-supervised by Dr Becky Greenaway, carrying out a mixture of experimental and computational research.

Jiajun joined the group in 2021 having received a Master’s degree at Imperial College London and a Bachelor’s degree at University of Nottingham. His PhD focuses on using machine learning methods to discover novel supramolecular materials.

Yijie got his Master's degree at University College London. His PhD is to focus on using data-driven methods to model and discover polymer membranes.

Piotr joined the group in 2022 after completing his MChem degree at the University of Edinburgh. He is undertaking a PhD programme with CDT React looking into machine learning driven synthesis of carbon dots and is co-supervised by Prof. Magda Titirici

Gaopeng joined the group in October 2023 with an Imperial President’s Scholarship after completing a Master's degree in Chemical Engineering at Zhejiang University. His PhD focus on leveraging machine learning technique to identify and design novel ionic and porous liquids.

Dat joined the group in 2023, having carried out his MSci at Imperial. He is undertaking a REACT CDT programme on exploring materials for redox flow batteries.

Alex joined the group in 2023 as a PhD student with the REACT CDT, co-supervised by Dr. Rebecca Greenaway and Prof. Mark Crimmin. Previously he had obtained a joint MSc with the National University of Singapore/Technical University of Munich and did his BSc at Russian State University of Oil and Gas. His PhD is focused on a design of a closed-loop catalysts design systems, both computational and experimental.

Joe joined the group in 2024 after completing his MSci degree in Chemistry at Imperial. His PhD research centres around the development of coarse-grained models to be used alongside AI to predict the crystal structures of novel materials.

Tingting joined the group in 2024 after receiving her MSc degree from University College London. Her PhD research focuses on developing computational methods to simulate the solvation effect on the packing of porous organic cages.