Research Group

Chris is from West Sussex, and spent his time as an undergraduate at the University of Oxford, graduating with an first class MChem degree. He spent his final year there attempting to find geometrical frustration in a variety of metal pseudohalide salts. Chris spent 42 months at UCL transitioning to becoming a computational chemist, focused on the prediction of novel materials for photovoltaics. Along the way, Chris won the Catlow Prize for best final year Computational Chemistry PhD in UCL and he defended his thesis in August 2018. Chris then took up a position as a “Faraday Fellow”, as his first post doctoral project was part of the Faraday Institution Multiscale Modelling project, focused on a complete computational understanding of degradation in cathodes. In January 2021 Chris transitioned to independence and started a prestigious Ramsay Memorial Fellowship in the Department of Chemistry at UCL. Away from the lab, Chris is a bit of a quiz enthusiast, and also likes to play squash, video games and to try to get through his collection of unread books.

Chris’ profile on Google Scholar Citations

Chris’ personal website

Bonan is from China, and he studied natural sciences (physics) as an undergraduate at University of Cambridge. His final year project involved simulating optical responses of helicoidal nanostructures, which won him the Neville Mott prize for the best experimental project. After graduating with first class BA and MSci degrees, he stayed in Cambridge and joined the materials science department there as a PhD student. His study involved predicting stable interfaces structures in oxide thin films and subsequently investigating their properties. Bonan joined the group in April 2020 to work on Li-ion cathode materials as part of the FutureCat project funded by the Faraday Institution. In his spare time, Bonan enjoys walking, flying gliders and watching cat videos.

Bonan’s profile on Google Scholar Citations

Bonan’s personal website

Alex studied Chemistry as an undergraduate at UCL; his final year project involved computational screening of bismuth oxyhalides as potential photocatalysts. After graduating with a first class MSci degree, he moved to the University of Bath as a PhD student researching the defect chemistry of battery materials where he developed an unhealthy obsession with disordered materials. Alex joined SMTG in October 2021 to work on novel Li-ion cathode materials as part of the FutureCat project funded by the Faraday Institution. Alex enjoys long walks (beach optional), overeating and spending too long formatting figures.

Alex’s profile on Google Scholar Citations

Bastien studied Physics (BSc and MSc) at EPFL (Switzerland). He spent his last semester as an exchange student at Loughborough University, writing his Master thesis on “Atomic models for Graphene-Kirigami” under the supervision of Prof Eugene Mele (University of Pennsylvania). He then moved to ETH Zurich in October 2016 to start a PhD under the supervision of Prof Nicola Spaldin. Bastien defended his PhD on the discovery of “New Structures and Functionalities of Multiferroic Bismuth Ferrite” in July 2021 and joined the Scanlon Materials Theory Group in January 2022 to work on mixed anion materials. In his free time Bastien enjoys cooking and playing/watching football.

Bastien’s profile on Google Scholar Citations

Joe is from East London and grew up in Essex before earning a first class BSc in Chemistry at UCL. He has just finished an MRes and EngD in Molecular Modelling and Materials Science in the group, where his work focused on developing new materials for Transparent Conducting applications under the supervision of Professor David Scanlon and Dr Tien-Lin Lee at Diamond Light Source. When not studying, Joe enjoys snooker, carpet bowls, train journeys and spending probably too much time with his dog.

Joe’s profile on Google Scholar Citations

Zongda Xing is originally from Nanjing, China and currently doing his PhD project after completing his MSc courses here at UCL. In his project, he decided to take a step further from his master’s project and use ab initio methods to investigate a wider range of earth abundant materials for their photovoltaic applications. Away from lab, Zongda enjoys many outdoor activities including hiking, mountain climbing and cycling.

Alp was born and raised in Turkey before moving to West London in 2009. He completed his MSci in Chemistry at UCL where he used computational chemistry to re-evaluate selenium as a solar absorber. He will now use similar methods during his PhD to research next generation battery materials in collaboration with our industry sponsors Johnson Matthey. In his spare time, he enjoys playing video games and watching anime.

Xun is from Changsha, China. He completed his MRes Nanomaterials program at Imperial College London Chemistry department. There, he finished his master’s research program titled “Enhancing the single-molecule sensitivity of nanopores sensing by tailoring the structures and sizes”. Then he worked at Amperex Technology Limited and designed the next generation of 3C product batteries with low impedance. He is now a PhD student in Prof David Scanlon group. In his spare time, he enjoys cooking, although this always keeps the smoke alarm ringing. He also likes being a member of the gym but does not like going to the gym.

Xiaoyu grew up in China. She spent 3 years at Nanjing Tech University, China, and 1 year at the University of Sheffield to complete her BSc in Chemistry from 2016 to 2020. After that, she moved to the University of Oxford to study her 1-year MSc in Theoretical and Computational Chemistry, where she took a short project to plot a structural map of a range of inorganic materials. Her PhD project will focus on transparent thermoelectrics and aim to discover a high-performance one using computational techniques. In her own time, she enjoys traveling, singing, and trying out new recipes.

Sabrine is from West London and graduated from the University of Bath in 2021 with an MChem in Chemistry with Industrial Training. Her master’s project investigated disorder in Li-rich structures using computational techniques and statistical mechanics. Sabrine’s PhD project aims to predict the performance of novel semiconductors for thermoelectric energy generation under the supervision of Prof. David Scanlon (UCL, London), Dr Michael Sullivan (IHPC A*STAR, Singapore), and Kedar Hippalgaonkar (IMRE A*STAR, Singapore and NTU Singapore).
When she’s not studying, Sabrine values spending time with her friends and family either here in the UK or abroad. She particularly enjoys beach holidays and trying new cuisines.

Shipeng is from Inner Mongolia, China. He completed his master’s degree in engineering at Dalian University of Technology. During his three years of master’s career, Shipeng studied the thermophysical properties of some materials through computational techniques. Shipeng’s PhD project will carry out research related to thermoelectric materials under the supervision of Prof. David Scanlon. In his spare time, he likes to have dinner with friends, go to the cinema to see movies and go to the gym.

Ke is from Chengdu, China. She graduated with a first class in BSc Chemistry at UCL in 2021. Before she joined the SMTG, she completed MPhil in Energy Technologies at the University of Cambridge. During Ke’s master project, she investigated the effect of ball-milled LiMn₂O₄ on light-rechargeable photo-batteries under the supervision of Prof Michael De Volder. Ke’s PhD project will be focusing on transparent conducting oxides. In her spare time, she loves playing tennis, digital painting, and dancing. Besides, she is totally a dog person.

Savya is originally from India, but moved to the UK in 2005. He has recently completed his MSci in Chemistry from Imperial College London, having focused on exploring the electronic properties of low-dimensional materials using DFT, to identify the semiconductors of the future. His PhD project aims to build on this by combining DFT with machine learning and other computational techniques to explore dopability in semiconductor structures, under the supervision of Prof. David Scanlon (UCL, London) and Dr Kedar Hippalgaonkar (IMRE A*STAR, Singapore). Alongside research, Savya loves sports, especially taekwondo and basketball, and also enjoys reading books or listening to music.

Sa Zhang is from Chendu, China, and she will study in UCL as a joint student for 24 months. She is currently a PhD student of Prof. H.Y. Xiao in School of Physics at University of Electronic Science and Technology of China and her PhD project focus on the band gap tuning and interfacial electronic structure of perovskite ferroelectric superlattices based on the density functional theory (DFT). Now at UCL, she will also focus on the defects in thermoelectric systems under the supervision of Professor David O. Scanlon and H.Y. Xiao. Sa Zhang enjoys playing ping pong and badminton at her free time.

Maham graduated with an MSci Chemistry from University College London in 2018, before taking up a joint experiment-theory Ph.D. studentship in thermoelectrics supervised by Dr Robert Palgrave and Professor David Scanlon. For her M.Sci. project, Maham studied tin halometallates of the form A₂SnX₆ as highly tunable semiconductors and potential solar cell materials. In her third year she did a literature project on the different computational methods of exploring protein-ligand binding affinities. Besides chemistry Maham enjoys kickboxing, reading and coffee!

Dan grew up in a small town in west Devon before moving to London to study at UCL where he completed his undergraduate BSc in Chemistry, and later an MRes in Molecular Modelling and Materials science. His PhD project, a continuation of his work during the MRes, is focused on developing tools to enable the rapid screening of zeolites as catalysts for a range of chemical reactions, using a combination of computational and machine learning techniques. In his free time Dan enjoys cooking, gardening, poetry, and all things outdoors.

Roxy graduated with an MSci Chemistry from UCL in 2018, before taking a gap year to explore the rainforest and the Great Barrier Reef in Australia. In her fourth year project she developed and modified nanostructured TiO2¬ electrodes and used these to fabricate and analyse their performance in solar cells. Her Eng. D. project will focus on inverse photoemission spectroscopy, in-situ electrochemical XPS and valence band spectrum analysis of energy materials. She also loves painting, dancing, and long distance running, and aims to compete in an international marathon before she graduates!

I am French, German and Dutch and grew up in London. I do the chemistry MSci at UCL and will be studying a potential solid electrolyte for Li-ion batteries. Outside of my studies I’m a competitive swimmer and a swimming coach. I also dabble in tufting (rug making) and crochet.

I first came to the UK in 2015 where I studied A-levels at St Edward’s School Oxford. After that, I got my BSc in chemistry at UCL, and now studying MSc materials and molecular modelling. My undergraduate research was on transparent conductive oxides, and I’m now looking into earth-abundant, non-toxic materials for solar cells in Professor Scanlon’s research family. Besides studying, I’m keen on learning languages, especially Russian. I’m also specialised in natural resources trading. While doing my part in traditional energies, I’m looking forward to transforming no-man’s-land into the production house of renewable energy.

Seulki Laura Lim is from South Korea. She studied Bsc Chemistry at The university of Sheffield with a year in industry. She is now undertaking a materials and molecular modeling master program at UCL. Her most academic interests are electrolyte, batteries and DFT. In her free time, she posts blogs on Medium, do paintings, play golf or go out for ice skating. Also she played flute for 10 years. Laura loves learning new things and applying in her daily life.

Keyin is from Zhejiang, mainland of China. She graduated from Xi’an Jiaotong Liverpool University in 2022 with First-Class degree in BSc Applied Chemistry. As an undergraduate, she focused on the field of drug synthesis, and published an article in Tetrahedron Letter as the first author. This year, she begins her MSc in Chemical Research program in University College London, and she is committed to learning more about computational chemistry in Prof. Scanlon group. In the spare time, she likes doing handcrafts, watching variety shows, reading novels, traveling, and cooking.

Xiangchao is from mainland China. He obtained his bachelor’s degree at Southern University of Science and Technology (SUSTech). After learning Chemistry for 4 years, he gained experience in organic synthesis and nano synthesis in Prof. Dr. Zongxiang Xu’s group and has a general understanding of organic perovskite solar cell. He is now focusing on i-MXenes as well as optimizing surface terminations via computational methods. Xiangchao loves different cuisines and can also speak German and French.

While studying for my BSc Chemistry degree at Cardiff University I developed an interest in the mechanics of solid state materials and their applications in renewable energy technologies. Upon completion of my BSc I have now moved to London to study an MSc in Materials for Energy and Environment at UCL under the supervision of Prof. David Scanlon. In my spare time I enjoy going to festivals, exploring London and trips back to Wales.

Dr Yong-Seok Choi, PDRF 2020-2022

Ethan Rubinstein grew up in London and completed his undergraduate MSci degree at UCL. His fourth year project was on “Determining the surface structures of Weyl semimetals TaAs and NbP” supervised by Dr. John Buckeridge. Continuing at UCL his PhD research project used structural prediction methods to discover new solar cell absorber materials. When his computations yield frustrating results Ethan takes it out on the targets at ULU archery. Her thesis was examined by Dr Rob Jackson and Dr Alex Rettie.

Maud grew up in East London and studied her Chemistry MSci at UCL, graduating with a first. Her fourth year project was under the supervision of Professors Claire Carmalt and Ivan Parkin, investigating smart superhydrophobic and stain resistant paint technologies. Maud’s PhD was focussed on novel thermoelectric materials based on complex oxides and she submitted her PhD thesis in 2021. Her thesis was examined by Professor Steve Parker (University of Bath) and Professor Ben Slater (UCL) on the 15^th March 2021, and she passed with flying colours! She is now employed as a PDRA on an Innovate UK grant foccussed on Quantum Computing for Battery Systems in collaboration with Phasecraft and Johnson Matthey. She likes travelling, swimming, and is a member of the Equality and Diversity Committee at UCL Chemistry. In January 2022, Maud left the group to take up a position with Cambridge Quantum Computing.

Maud’s profile on Google Scholar Citations

Arthur grew up on a farm in wales before swapping the tractor for a test tube at UCL chemistry where he received a BSc in Chemical Physics in 2016. He then qualified as a physics and chemistry teacher at the University of Chester in 2017. Arthur soon realised he missed the intellectual challenge of chemistry but not the acetone fumes of the lab so discovered the world of computational chemistry. Arthur studied earth abundant non-toxic thermoelectric materials in his Molecular Modelling MSc under the supervision of Professor David Scanlon. His PhD focussed on applying similar electronic structure methods to battery materials. When he wasn’t putting a computer through its paces he was either teaching, snowboarding or sampling the culinary delights of china town. He defended his PhD in November 2021, being examined by Dr Rob Bell and Dr James Dawson (Newcastle). Arthur is now a data analyst in the civil service.

Dan is from Christchurch on the Dorset Riviera and moved to the West Country to study at the University of Bath, where he carried out a final year project on high-throughput materials screening with Prof Aron Walsh. After graduating with a first class MChem degree, he stayed in Bath to join the doctoral training program in the Centre for Sustainable Chemical Technologies. A brief stint in the synthetic labs during his training year working on hydrogen-storing metal organic frameworks earned Dan an MRes, before he came to his senses and returned to the world of computational chemistry to carry out his PhD project, also with Prof Walsh. He defended his thesis on the application of chemical heuristics and machine learning for the discovery of solar energy materials in 2018, then secured an EPSRC Doctoral Prize Fellowship at Imperial College London to spend a year applying these techniques to battery cathode materials. Dan is was a visitor to the Scanlon group in 2019 and joined fully in January 2020 to take up a PDRA position working on the discovery of mixed anion semiconductors. Away from the lab, Dan enjoys cooking, swimming (preferably in the sea), and attending rugby matches. Dan has now moved to Imperial College London to become a Senior Research Software Engineer.

Dan’s profile on Google Scholar Citations

Warda is originally from Pakistan and moved to England to study a BSc (Hons) in Pharmaceutical Chemistry at QMUL. She completed her bachelors with a first class degree and received top position in each of the three years. At QMUL, she did two research projects with Dr Rachel Crespo-Otero. Her BSc project, Aggregation Induced Emission in Organic Crystals, involved excited state simulations and solid state modelling to explore the mechanism of de-excitation and excited state proton transfer in 2-hydroxychalcone derivatives. Her PhD project focused on finding high performance n-type oxide thermoelectric materials with low lattice thermal conductivity. In her spare time, she enjoys travelling and meditating. While at UCL Warda won the Catlow Prize in 2021 for best final year Computational Chemist, and has now left academia to work for QBE Insurance.

Warda’s profile on Google Scholar Citations

Winnie Leung is originally from Hong Kong and moved to England when she was 17. She graduated with a first in MSci Chemistry and decided to stay on for her PhD project, jointly supervised by Prof. David Scanlon and Dr Robert Palgrave. Her PhD project was about transparent conducting metal oxides for renewable energy applications, which she was studying using a combination of computational and experimental techniques. Winnie likes to go swimming and eats a lot of cakes! (Work hard and eat hard!) she also likes travelling and her dream is to travel to Mars one day! Oh and she is also a snapchat addict so watch out for Winnie if she’s around! Winnie passed her PhD viva, examined by Dr Yang Xu and Dr Geoff Hyett in Auguts 2020, and she is now working as a trainee R&D Tax Analyst for Kene Partners.

John is from Cork, and as a native of the rebel county naturally attended University College Cork where he obtained a first class B.Sc. in Physics. He subsequently did research for his Physics PhD at the Tyndall National Institute in Cork (awarded by UCC) under the supervision of Stephen Fahy, where he developed models of transport and defect structures in highly-mismatched semiconductor alloys for applications in energy harvesting and optoelectronics. Following his PhD, he moved to London in April 2011 to begin postdoctoral research at UCL, where he has remained since, working with Aron Walsh and Richard Catlow before moving the Scanlon Group in May 2018. His research focuses on the development and application of computational techniques to study the physical properties of energy materials, with an emphasis on understanding the importance of defects. He has modelled the properties of systems ranging from wide gap insulators to zero gap semimetals. As the father of young boy, John has no free time whatsoever, but when away from the office enjoys taking his family to visit parks, museums and historical sites through membership of various national organisations. Other likes include long distance running, cycling, football, gardening, real ale, crime fiction, action movies and ambient music. John left the SMTG in October 2019 to take up a Lectureship at London South Bank University.

John’s profile on Google Scholar Citations

John’s personal website

Ben Williamson is originally from Rochester in Kent and in April 2018 defended his PhD thesis titled “Understanding the Electronic and Thermodynamic Properties of Wide Band Gap Materials” under the supervision of Prof David Scanlon. His projects involved the study and enhancement of existing transparent conducting oxides, photocatalysts and photovoltaics. Among these applications he has studied the thermodynamic and optical properties of defects and dopants, electronic structures and phonons as well as materials prediction. Prior to this Ben carried out a Master’s project on “Computational Design of Next Generation p-type Semiconductors” at UCL. His PDRA project focused on mixed-anion semiconductors for a range of energy generation and optoelectronic applications. Outside of computational chemistry, Ben enjoys travelling, music and culture, is an illustrious tenor, connoisseur of flapjacks and a keen cyclist. Ben was the first Masters Student in the group, and the first PhD student to graduate from the group! He has now moved to take up a PDRA position at the Ceramics Group at the Norwegian University of Science and Technology to work with Professor Sverre Magnus Selbach.

Ben’s profile on Google Scholar Citations

Ben’s personal website

Adam grew up in London before moving to the University of Bath to obtain an MEng in Chemical Engineering. Through the inter-disciplinary Center for Sustainable Chemical Technologies he found himself working on energy materials in the computational chemistry research group of Professor Aron Walsh. This led to a PhD studying the thermodynamics of the Cu-Zn-Sn-S system for solar energy materials. At UCL Adam was working to understand and improve a range of transparent conducting oxide materials. Adam enjoys producing, performing and criticising music as well as attending live events. Likes: thermodynamics, real ale, Emacs, black coffee, Arctangent Festival. Dislikes: Radio One, ineffective hand dryers. Adam has now taken up a permanent position at the STFC Scientific Computing Division at Harwell.

Adam’s profile on Google Scholar Citations

Alex Ganose is from Manchester, he defected to London to study Natural Sciences at UCL where he received a first. His 4th year project was with Dr Hugo Bronstein, synthesising novel covalent organic frameworks for use in gas storage. Alex’s PhD project focused on ab initio prediction of new materials for photovoltaic cells. He clearly spent too much time in front of a computer, and during his EngD he ended up winning the Violet Horshall Prize for best student on the MRes in Molecular Modelling and Materials Science in 2015, the UCL Computational Chemistry poster Prize in 2017, the prize for best use of ARCHER (The UK’s National Supercomputer) in 2017, a Materials Research Society (MRS) Graduate Student Award (Silver Medal) at the 2017 Boston MRS, an MRS Graduate Student Award (Gold Medal) at the 2018 Spring MRS in Phoenix, and the Catlow Prize for best final year Computational Chemistry Student in 2018. Alex is now a PDRA in the group of Anubhav Jain at Lawrence Berkeley National Lab in the US.

Alex’s profile on Google Scholar Citations

Alex’s personal website

James T. Pegg obtained a MSc in Chemistry from the University of Nottingham. There, his final year project entitled ‘Investigation 3+2 Cycloadditions Towards the Total Synthesis of Securinine’ specialised in Organic Chemistry. He moved to University College London where he obtain a MRes in Molecular Modelling and Materials Science in 2014. His EngD focused on the computational modelling of the actinide oxides, and he defended his thesis in May 2018. He is especially interested in teaching and demonstrating and in his spare time he enjoys pubs, walks and traveling. James is currently a PDRA in the group of Dr Kim Jelfs at Imperial College London.

James’ profile on Google Scholar Citations

Originally from London, Katherine studied for an MEng in Materials Science at the University of Oxford before moving to Norway. She completed her PhD in the Ceramics Group at the Norwegian University of Science and Technology with a thesis titled, Structure-Property Relations of Reduced Molybdenum Trioxide. This led to a post-doc position researching oxide materials for intermediate band solar cells, for which she hopes to gain knowledge and inspiration during her visit to Dr David Scanlon’s group. Katherine enjoys cabin trips, wildlife and the cold weather of Norway but prefers the choice of restaurants in London.

Katherine’s profile on Google Scholar Citations