Valentina Erastova — Group Leader
Senior Lecturer, School of Chemistry, University of Edinburgh
Chancellor’s Fellow in Materials and Manufacture, 2019–2025
CURRENT MEMBERS
Sarah Stewart — PhD student (since 2023)
Having worked with us for her internship in the summer of 2021, Sarah became interested in using and developing molecular modelling for astrobiology research. She then secured a competitive E4 DTP for her project Understanding Preservation of Potential Biosignatures by Martian Soils, co-supervised by Dr Sean McMahon and Prof Charles Cockell at the UK Centre for Astrobiology.
Keisuke Ota — Visiting MSc student (2026)
Keisuke is a masters student in chemical engineering at Nagoya University, Japan, in the group of Prof Koyo Norinaga, visiting us for three months to learn molecular dynamics. Here he is studying CO2/N2 selectivity in porous biochar models at cryogenic and ambient temperatures, supporting his home group’s work on cryogenic direct air capture.
Erica Rogers — PhD student (since 2026)
Erica is supervised by Prof Margaret Graham in the School of Geosciences, and she is working on the project The Ardtornish Living Laboratory: Catchment-to-Coast Resilient Land Management in Scotland.
Yulin Yao — MScR student (since 2026)
Yulin joined the group for a research masters, co-supervised with Dr Nicholle Bell. The project, Guest Dynamics in β-Cyclodextrin Inclusion Complexes of Peat-Derived Phenolics, brings together solid-state NMR, molecular dynamics and Markov state models to resolve how these guest molecules move under confinement.
Anne Fang — BSc project student (2025–2026)
Joining the Group
If you are interested in joining the group as a PostDoc, PhD, Masters or an Intern, see here for more details and funding opportunities.
ALUMNI
Hannah Pollak — PhD student (2021–2025)
Molecular modelling of how clays retain and release organic molecules, in the context of biosignature preservation. Hannah developed ClayCode, an open-source tool for building realistic clay mineral structures for molecular dynamics simulations with GROMACS.
Now PDRA at the University of Porto.
Audrey Ngambia — PhD student (2021–2025)
Molecular modelling of biochars, including porous models constrained to measured properties, co-supervised by Prof Ondrej Masek at the UK Biochar Research Centre. Funded by the Edinburgh Doctoral College Scholarship.
Now PDRA at the UK Biochar Research Centre.
Rosie Wood — MScR, E4 DTP (2020–2024)
Pioneered the group’s molecular modelling of biochars, working on their interfacial interactions and how to improve their performance as adsorbents in water treatment. MScR with distinction.
Now Research Scientist at the Alan Turing Institute.
Jinghan Cui — PgT project student (Summer 2026)
Royce Taylor — PgT project student, Astrobiology (Summer 2026)
Mark Laindaw — BSc student (2025–2026)
Rosa Braeuer — BSc student (2024–2025)
Xunyi Zhu — BSc project student (2023–2024). Now studying for a masters at Imperial College London.
Samuel Thom — PgT project student (Summer 2025). Now a PhD student at the School of Engineering, UoE.
Haitao Huang — PgT project student (Summer 2024)
Zhuodong Lyu — PgT project student (Summer 2023)
Charlie Chambers — BSc student (2022–2023)
Chenwei Jiang — MSc project student (2022)
Jakub Licko — MChem student (2021–2022)
Worked on the drug pollution retention by soil-forming clay minerals.
PhD with Prof Andrey Kalinichev at Subatech, IMT Atlantique, Nantes, defended 2026.
Ioana Papa — Summer student (2021 and 2022)
Kacper Patej — Summer student (2021 and 2022)
Sarah Stewart — Summer student (2021). Now a PhD student in the group.
Szymon Kosc — Summer student (2021)
Benjamin Carpenter — Summer student (2021)
Eoin Kearney — MChem student (2020–2021)
Molecular dynamics simulations of the interactions of radioactive materials with clay, extended over the following summer to ices in extraterrestrial extreme environments.
PhD with Dr Mark Miller at Durham University, defended 2026.
Cameron Clinger — BSc research student (2021–2022)
Jacob Streat — BSc student (2020–2021)
Karolina Zieba — BSc student (2020–2021)
Laura Muckersie — BSc student (2019–2020)
Alex Tsioutsios — BSc student (2019–2020)
PAST VISITORS
Mehdi Ghasemi — Visiting PhD student, University of Manchester (2025)
Mehdi works on gas transport in mixed matrix membranes in the group of Masoud Babaei, developing multi-scale methods that link the molecular-scale behaviour of gas in environmental materials to transport at larger scales. Funded by a DDS Award from the University of Manchester, he visited us with a bursary from the Clay Minerals Group of the Mineralogical Society of the UK and Ireland.
Rixin Zhao — Visiting PhD student, China University of Petroleum (2023–2024)
Rixin came from the School of Geosciences at China University of Petroleum (East China), supervised by Prof Shuangfang Lu, and was awarded a competitive CSC Scholarship to spend a year in the UK. He split it between Durham University, carrying out E-SEM and AFM studies of shales with Prof Chris Greenwell, and our group, where he worked on molecular simulations of organic–clay interactions — pairing the imaging with the simulations. Rixin is now tenure-track at Yangtze University, China.
Omar Nuruzade — Visiting project student from French-Azerbaijani University (2022–2023).
Joined the group of Prof Hailiang Dong at Miami University.
Kenneth McGuinness — Visiting PDRA, Rutgers University (2022)
Carmen Baiano — Visiting PhD student, Scuola Normale Superiore di Pisa (2021–2022)
Debashish Banerjee — Visiting PhD student, Subatech, IMT Atlantique, Nantes (Summer 2019)