Community Contributions / Outreach
- My tutorial lectures (with Dr. Joe Willis) on my YouTube channel have received >20,000 views, as well as several thousand downloads of the slides/posters on my SpeakerDeck.
- I have peer reviewed for the Journal of the American Chemical Society (JACS), Physical Review Applied (PRA), Journal of Physical Chemistry Letters (JPCL), ACS Nano Letters, Applied Physics Letters (APL), Matter, Physical Review X (PRX) Energy, IOP Modelling and Simulation in Materials Science and Engineering, Physical Review Materials (PRM), Computational Physics Communications and the Journal of Electroceramics (JECR).
- Active member of the UCL MAPS (Mathematical & Physical Sciences) Early-Career Researcher committee, supporting the wellbeing, professional development and career progress of early career researchers in UCL.
- ECR Forum Awards Judge
- Session chair (in-person) for the MRS Fall 2021 Solid-State Chemistry of New Materials (CH02) Symposium, MRS Fall 2022 Halide Perovskite Materials (EN02) Symposium and Networking Facilitator at the RSC International Conference on Materials Chemistry (MC15).
- Warden/Proctor in Imperial College undergraduate halls (2021-2023); responsibilities including supporting student mental health & wellbeing, discipline and event organisation.
- Invited speaker for Pint of Science Festival 2023
- ‘I’m an Engineer, Get me Out of Here!’ schools outreach activity, funded by UKRI, bp and Cavendish Nuclear
- Lead tester of VASP (most widely-used computational materials science code worldwide) for Archer2 (UK National Supercomputer), and research consultant for procurement of UCL HPC & GPU upgrades 2021/2022 (>£1 million).
- Developer of several open-access community computational chemistry tools; including
PyTASER, co-developer of
CarrierCapture.jland contributions to many others. See my GitHub profile.
- Mentored several visiting researchers (from Newcastle University, UPC Barcelona, Universidad de Santiago and more) on defect computation & characterization.
Teaching and Supervision
- I was awarded a UCL MAPS (Mathematical & Physical Sciences) Faculty Education Award, and have been nominated for the UCL-wide Provost’s Education Awards, for Individual Excellence in Academic Supervision & Tutoring. It’s been an absolute pleasure to see the development of the many undergraduate, MSs and PhD students I’ve worked with over their projects!
- Associate Fellowship of the Higher Education Authority (AFHEA), awarded for meeting UK Professional Standards in higher education teaching and learning support.
- I am a Moodle Tutor for the UCL Resources for New Chemistry Researchers (Computational Chemistry) module, having helped develop the online resources for this course.
- I am a Tutor and Graduate Teaching Assistant (PGTA) for the ‘Python for Chemical Modelling’ module at University College London (UCL).
As well as of course working with colleagues in both my research groups on several projects and lending my knowledge and expertise where possible, I have designed and supervised >20 Masters’ (MSci and MSc), PhD and summer student research projects, many of which have led to research publications, as well as prizes and awards in recognition of research excellence.
- Spontaneous symmetry breaking by point defects in crystalline hosts. How to identify them?
- Mosquera-Lois, I.; Kavanagh, S. R. In Search of Hidden Defects. Matter 2021, 4 (8), 2602–2605. Link
- Mosquera-Lois,‡ I.; Kavanagh,‡ S. R.; Walsh, A.; Scanlon, D. O. ShakeNBreak: Navigating the Defect Configurational Landscape. Journal of Open Source Software 2022, 7 (80), 4817. Link
- Mosquera-Lois,‡ I.; Kavanagh,‡ S. R.; Walsh, A.; Scanlon, D. O. Identifying the ground state structures of point defects in solids. npj Computational Materials 2023, 9 (25). Link
- Further manuscripts in preparation
- Mannodi-Kanakkithodi, A. The devil is in the defects. Nature Physics 2023. Link
- MSc student Irea Mosquera-Lois (now a PhD student in Prof Walsh’s group at Imperial College) achieved the highest grades of all MSc & MSci courses in UCL Chemistry, and a grade of 90% on her research project – virtually unheard of! 🎉
- Exploring the Phase Space of A$_2$BCh$_2$X$_3$ mixed-metal chalcohalides & Emerging Cu-based earth-abundant photovoltaic absorber materials
- Nicolson, A.; Breternitz, J.; Kavanagh, S. R.; Tomm, Y.; Morita, K.; Squires, A.; Tovar, M.; Walsh, A.; Schorr, S.; Scanlon, D. O. Interplay of static and dynamic disorder in the mixed-metal chalcohalide Sn$_2$SbS$_2$I$_3$. Journal of the American Chemical Society 2023, 145 (23), 12509-12517. Link
- Nicolson, A.; Kavanagh, S. R.; Savory, C. N.; Watson, G. W.; Scanlon, D. O. Cu$_2$SiSe$_3$ as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites. Journal of Materials Chemistry A 2023. Link
- PhD student Adair Nicolson won the Catlow prize for the Best Computational Chemistry PhD Student in UCL (2023), despite only joining our research group nearly a year into his PhD 🔥, congrats Adair! 🎉
- Efficient structure searching for point defects in semiconductors
- MSc student Bodoo Batnaran was awarded the Nyholm Prize for best performance in Inorganic Chemistry for this project, congratulations Bodoo! 🎉
- Theoretical study of metal chalcogenide alloys for solar cell applications
- Manuscript in preparation
- MSci student Helen Spong was awarded the Neil Sharp Prize for best performance in Theoretical/Computational Chemistry with this research project – a fantastic achievement given the large number of world-class computational research groups in the UCL Chemistry Department! 🎉
- A computational re-evaluation of elemental solar absorber materials
- Computational Analysis of Novel Inorganic Materials for Photovoltaic Applications
- An investigation into CsSnI3 as an alternative to lead-based perovskite photovoltaics
- A computational re-evaluation of crystal structure assignments for vacancy-ordered quadruple perovskites
- I have also mentored several visiting researchers (from Newcastle University, UPC Barcelona, Universidad de Santiago and more) on defect computation & characterization.
Some quotes from Phd, MSc & undergraduate students I have supervised are:
Seán has been an extraordinary mentor during my MSc project. He framed the significance of our research project in the field, and designed a concise, feasible and exciting plan to tackle it. Beyond being approachable and supportive, he provided insightful explanations and interesting ideas for new research avenues, as well as the opportunity to write a perspective about our project. By providing invaluable feedback and discussions, he helped me gain confidence to become more independent in my research.
Seán has been an invaluable supervisor during the first year of my PhD and has gone above and beyond in his support of my development. He has created in-depth resources clearly explaining the methods used by our group and many fruitful discussions have helped me to get to grips with the new material. Seán has helped me gain enough confidence to work more independently and start to steer the direction of my project myself, while still providing me with support when required.
Seán supervised me during my master’s research project and was very helpful and always approachable. He explained complex topics in a succinct, easy to understand way. Seán was very organised and helped guide me through the project with regards to what the next steps of the project would be. He had excellent problem solving skills and would help me fix any issues that would arise by solving them in a logical way and communicated this extremely well as the project was carried out remotely.
I am very pleased and lucky that I could receive the invaluable support and guidance of Seán in conducting my research project about simulation calculations on the materials of perovskite solar cells… His explanations were very detailed, coherent, and easy to understand. Seán with his patience, helpful insight, and brilliance helped me a lot throughout the project.
Seán was my supervisor for a summer research project on computationally modelling a material for photovoltaic applications. He gave me useful resources such as video lectures and Jupyter notebooks, made a concise project plan and guided me through VASP and pymatgen calculations. Seán was eager to answer my questions and his feedback was invaluable when compiling the final report. My only complaint is that he uses Mac instead of Windows!
Seán provided me with a lot of support throughout my MSci project. He contacted me regularly and organised meetings to check my progress and talk to me about the next steps of my project. He explained how to set up all of my VASP calculations and what to do with the results I obtained. He also helped me troubleshoot errors and provided possible explanations for new and unusual results when I got stuck.
In addition, I have given private tuition for undergraduate and high-school students in Chemistry, Physics and Maths (as well as French, Irish and Biology) for over 4 years. I have worked with over 30 students, consistently resulting in high performance and exam success for tutees. Some quotes from reviews/feedback include:
I highly recommend Sean for tutoring, I went to him for my leaving cert (A-levels) and he explained everything so clearly and made it so simple to learn and if it wasn’t for Sean I wouldn’t have passed my leaving cert (A-levels). Highly recommend.
Sean is a fantastic chemistry teacher. I struggled with chemistry but Sean has the ability to describe each aspect of the chemistry course in an easy to understand way and with an abundance of patience. I now am feeling much more confident as I approach my exams.