Prof. Kim Jelfs

Kim completed her PhD in Computational Chemistry at University College London, working on the development and application of modelling to zeolite crystal growth. After being a visiting researcher at the Universitat de Barcelona, she worked as a PDRA at the University of Liverpool. Kim 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 2019 Philip Leverhulme Prize in Chemistry, was named the 2022 UK Blavatnik Awards Laureate in Chemistry and won a 2025 Royal Society of Chemistry Corday Morgan Prize. Kim held an ERC Starting Grant, is an Associate Editor for Chemical Communications, Co-Director of AIchemy, EPSRC AI hub for Chemistry, and Co-Director of DigiFAB, Imperial’s Institute for Molecular Design and Fabrication. Kim currently holds a Royal Society Faraday Discovery Fellowship.

Dr. James Green

James completed his PhD at University College London in advancing tight-binding methods for rapid calculation of electronically excited states of molecular dimers and organic radicals. He now works as a PDRA in the Jelfs group, funded by the EPSRC programme grant: Digital navigation of chemical space for function, where he is focussed on simulation and screening of the electronic properties of molecular crystalline materials.

Dr. David Bodesheim

David focused during his PhD at TU Dresden in Germany on the electronic, elastic, and stacking behaviour of 2D covalent organic frameworks. David is now funded by the Royal Society Faraday Discovery Fellowship grant, where he helps to predict synthesizability of materials using various atomistic computational chemistry approaches.

 

Dr. Ben Honoré

Ben completed his PhD at the University of Bristol, where he developed machine learning methods to predict NMR spectroscopic properties at quantum-level accuracy, and to solve chemical structure directly from NMR data. He is now funded by the Royal Society Faraday Discovery Fellowship grant, working on large language models for data extraction, with a view to building datasets and machine learning pipelines to propose novel materials that can be synthesised in the lab.

 

Dr. Stiv Llenga

Stiv completed his PhD at the University of Birmingham, where he developed new approaches for representing and exploring chemical space and integrating AI with quantum chemistry. He is now a Research Associate linked to AIchemy, developing optimization approaches to accelerate chemical discovery across computational, experimental, and automated laboratories.

 

Yijie Yang

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 Toka

Piotr joined the group 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 Ren

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 Doan

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.

 

Aleksandr Ostudin

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 Burke

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 Wang

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.

 

Yiduo Fang

Yiduo joined the group in 2025 after receiving her MSc degree from University College London. Her PhD research focuses on discovery of polymer membranes for energy storage and conversion.

 

Dylan John

Dylan joined the group in September 2025 after completing his MChem degree at the University of Oxford. His research focuses on integrating constraints into generative models.  He is co-supervised by Dr. Alex Ganose and Dr. Eleonora Giunchiglia.