Principal Investigator

LauraLaura Ratcliff is an EPSRC Early Career Research Fellow and Proleptic Lecturer in the School of Chemistry at the University of Bristol.  She obtained an MPhys in Theoretical Physics from the University of York (2008), which included an Erasmus year at L’Université des Sciences et Technologies de Lille in France.  She then undertook a PhD in the Department of Materials at Imperial College London (2012).  She held postdoc positions at the Laboratory of Atomistic Simulation at CEA in Grenoble, France, followed by the Leadership Computing Facility at Argonne National Laboratory in the US.  She returned to Imperial College early 2017, beginning her fellowship late 2017, before moving to the University of Bristol in 2022. She retains a visiting position at Imperial College London.  Her research centres around the development of new methods for first principles materials modelling, with a focus on simulating large systems containing 1000s of atoms.  She develops three density functional theory codes – BigDFT, ONETEP and MADNESS.  Her interests lie in both the development of software for the efficient use of supercomputers and in applications to a diverse range of materials and properties.

PhD Students

MatthewMatthew Okenyi is completing a PhD in the Centre for Doctoral Training on Theory and Simulation of Materials, and is interested in the mechanisms of polarization switching in organic ferroelectrics like croconic acid. Ferroelectrics are materials which exhibit a spontaneous, switchable electric polarization, and can be found in many devices such as non-volatile memory chips and infrared light sensors. Matthew’s research involves the use of density functional theory both to calculate material properties directly, and to parametrize and benchmark second principles models to eventually understand mesoscopic behaviour. He is jointly supervised by Dr. Laura Ratcliff and Prof. Aron Walsh

KritamKritam Thapa is a PhD student in the Department of Materials at Imperial College London.  His research centres around simulating TADF materials for OLEDs using density functional theory. He obtained his master’s degree in physics (MPhys) from University of Kent in 2018. His interest in density functional theory (DFT) began during his final year master’s project, which involved the use of DFT with Molecular Dynamic Annealing (MDA) simulations to search structures of Hybrid Perovskites under the supervision of Dr. Nicholas Bristowe. He joined Dr. Laura Ratcliff’s research group in the Department of Materials at Imperial College London in 2018 and undertook the project of simulating TADF materials for OLEDs using DFT.

Mike PawlusMichal Pawlus graduated with an Integrated Master’s degree in Chemistry from the University of Kent in 2020. His Master’s project focused on synthesis and characterisation of novel antiferroelectric Perovskite-like materials, including materials based on Aurivillius and Ruddlesden-Popper phases. The novel Perovskite-like materials were synthesised using solid state reactions and they were characterised using X-Ray Powder Diffraction, Scanning Electron Microscopy, Energy-Dispersive X-Ray Spectroscopy and electric hysteresis loop measurements. During his time at the university, he developed an interest in material science which lead him to continue this research pathway. In 2021, he worked as a research assistant in an industrial project at the University of Kent, to discover new battery chemistries. The project involved making, assembly and characterisation of the purpose-built batteries. At UCL, he will join the AXS group to focus on the characterisation of complex materials, such as materials with dopants or structural defects. To understand the electronic, structural and functional properties of the complex structures, the research will combine the experimental use of XPS and HAXPES with theoretical modelling utilising DFT. Michal is part of the Advanced Characterisation of Materials CDT and his supervisors are Dr Anna Regoutz and Dr Laura Ratcliff.


Martina Stella  (PDRA Imperial College Materials 2018 – 2021)
Gong Guanxi (MSc Imperial College Materials 2020 – 2021)
Chu Xiao (MRes Institute for Molecular Science and Engineering 2020 – 2021)
Oscar Guitet-Wakamoto (MEng Imperial College Materials 2020 – 2021)
Hally Yick (MSci UCL Chemistry 2020 – 2021)
Nayera Ahmed (MSci UCL Chemistry 2020 – 2021)
Yun Zhou (MSc UCL Chemistry 2020)
Zhu Wenyu (MSc Imperial College Materials 2019 – 2020)
Marta Wolinska (MEng Imperial College Materials 2019 – 2020)
Ebru Kurtulus (MSci UCL Chemistry 2019 – 2020)
Prajna Bhatt (UROP Imperial College Materials 2019)
Aaron Lam (UROP Imperial College Materials 2019)
Jo Pi (UROP Imperial College Materials 2018 – 2019)
Anaïs Guerenneur (UROP Imperial College Materials 2018)

Group Photos