Group

Dr Valentina Erastova

Chancellor’s Fellow

Lecturer

Further information and contact details here

Hannah Pollak – PhD Student (since 2021)

Audrey Ngambia – PhD student (since 2021)

Audrey was awarder prestigious Edinburgh Doctoral College Scholarship to do her PhD on modelling of biochars, and is co-supervised by Prof Ondrej Masek at the UK Biochar Research Center.

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 Center for Astrobiology.

Jonathan Reid – PhD student (since 2023)

Jon’s PhD focuses on connecting molecular modelling and experiment to enable the Understanding interactions between minerals and small biopolymers under extreme conditions. Jon is co-supervised by Dr Sean McMahon and Prof Charles Cockell at the UK Center for Astrobiology.

Rosa Braeuer – BSc student (2024-2025)

Rosa is our current honours project student, investigating the interaction between GABA and STx using molecular modelling.

Anar Nuruzada – remote UG project student (2023-2024)

Anar is a student at French-Azerbaijani University and also an undergraduate research assistant in Environmental Mineralogy and Geochemistry Research Group at Khazar University.

Rixin Zhao – visiting PhD student (2023-2024)

Rixin was a visiting PhD student from the School of Geosciences at China University of Petroleum (East China), supervised by Prof. Shuangfang Lu. Rixin was awarded the prestigious CSC Scholarship to spend a year in the UK between Durham University, where he is carrying out E-SEM and AFM studies of shales supervised by Prof. Chris Greenwell, and our group at the University of Edinburgh, to work on the molecular simulations of organic-clay interactions. Rixing is now a tenure-track at Yangtze University, China.

Rosie Wood – MSc Res – E4 DTP (2020-2024)

Rosie pioneered wotk on the molecular modelling of biochars while doing her PG degree in the group. Her work revolved around understanding the interfacial interactions of biochars and ultimately offering insights into how to improve their performance as adsorbents in water treatment. She did my UG degree in chemistry at the University of Bristol, joined our group funded by the E4 DTP, and now works as a Research Data Scientist.

Xunyi Zhu – Bachelors project student (2023 – 2024)

Xunyi joined the group for his final year undergraduate studies. His research focused on simulating the process of amino acids binding to clay surfaces to form peptides, using computational chemistry tools.

Omar Nuruzade – remote project supervision (2022 – 2023)

Omar joined our group during his final-year studies at French-Azerbaijani University, while also working as an undergraduate research assistant in Environmental Mineralogy and Geochemistry Research Group of Dr Elshan Abdullayev at Khazar University. Omar worked on a project involving molecular modelling of interactions between flavonoids and clay soils. Omar won a prestigious scholarship allowing him to join a group of Prof Hailiang Dong at Miami University.

Haitao Huang – PgT project student (Summer 2024)

Haitao did research investigating the role of N-groups of biochars on the adsorption of Mn2+ ions by biochars.

Zhuodong Lyu – PgT project student (Summer 2023)

Zhuodong’s work over the summer focuses on exploring the use of molecular simulations to study the biochar interactions with heavy metal pollutants.

Charlie Chambers – BSci student (2022/23)

Kenneth McGuinness – visiting PDRA student (2022)

Ken is PDRA at Rutgers University and part of the NASA ENIGMA team. Ken interested in the interactions at the mineral interface at the point of life’s origin and has been hosted by our group through HPC Europa3 program.

Carmen Baiano – visiting PhD student (2021 -2022)

Carmen is on her last year of PhD of Astrochemistry at the Scuola Normale Superiore di Pisa, studying catalytic role of interstellar ices in the formation of prebiotic molecules. She is visiting our group through the HPC Europa3 program, to establish a protocol to transfer sampling form the classical molecular dynamics into quantum chemical calculations

Jakub Licko – MChem student (2021 – 2022)

Jakub is now doing his PhD supervised by Prof Andrey Kalinichev at the Department of Subatomic Physics and Associated Technologies (Subatech), IMT Atlantique, Nantes, France.

Ioana Papa – Summer Student (2021 and 2022)

Ioana an undergraduate student at the UoE and is passionate about astrobiology! In 2021 she was awarded extremely competitive Undergraduate Research Bursary by the Royal Society of Chemistry for her project with the title ‘Prebiotic Molecules of Icy Moons: Molecular Modelling for Characterisation of Interactions in the Extreme Environments’. Ioana has joined forces with Eoin, together looking at the galactic ices. In 2022, she won a Carnegie Trust Vacation Scholarship, which allowed her to continue her work on extraterrestrial ices, this time at the Scuola Normale Superiore di Pisa, supervised by Carmen, who visited our group in 2021/22.

Kacper Patej – Summer Student (2021 and 2022)

Kacper is an undergraduate student at the School of Chemistry at the University of Edinburgh. In 2021 Kacper was awarded a prestigious Carnegie Trust Vacation Scholarship for his project titled ‘In search of interstellar glycine – characterisation of spectroscopic properties under extreme conditions via computational simulation‘. Kacper will be working between our group and In Silico Photochemistry Group of Basile Curchod at Durham University, bringing together molecular dynamics and quantum chemical calculations. In 2022, Kacper continued his work, now visiting the Curchod group in University of Bristol.

Sarah Stewart – Summer Student (2021)

Sarah is an undergraduate student at the end of her 3rd year of MChem degree at the University of Edinburgh and has won Afton Chemical Summer Internship to join our group. Sarah is working with Hannah studying interactions between glycine and Martian clays.

Szymon Kosc – Summer Student (2021)

Szymon is finishing his 3rd year of chemistry undergraduate degree and joined our group with the EPSRC Vacation Scholarship. Szymon is working with Rosie testing the models of biochar adsorption materials for the uptake of pharmaceutical pollutants.

Benjamin Carpenter – Summer Student (2021)

Ben is at the fourth year of computational physics degree at the University of Edinburgh, and have joined our group on the E4 Research Experience Placement and working with Hannah on the development of analysis tools for quantification of adsorption/desorption dynamics on mineral surfaces.

Eoin Kearney – MChem student (2020 – 2021)

I’m Belfast-born final year MChem student. I am interested in sustainable materials. My project involves the use of molecular dynamics simulations to examine the interactions of radioactive materials with clay.

Having completed his MChem research project, Eoin joined the group over the summer to study ices at the extraterrestrial extreme environments.

Eoin has joined group of Dr Mark Miller at Durham University for his PhD.

Cameron Clinger – BSc research student (2021 – 2022)

Jacob Streat – BSc student (2020 – 2021)

I am from Land’s End in Cornwall and now on my 4th year chemistry. I am interested in medicinal and sustainable chemistry, specifically the regulation of pharmaceuticals as they are released into the environment. The condition of the oceans, and the environment as a whole is very important to me and I hope this project will allow me to contribute in some small way. Outside of chemistry degree, I spend my time participating in sports such as rugby, football, snow sports and surfing at the university. I try and spend most of my time in the water/ on the beach.

Karolina Zieba – BSc student (2020 – 2021)

I am a 4th year Chemistry BSc student interested in sustainable chemistry and science policy. My background in coding is limited to high school classes, but I am happy to see chemistry education modernise to include computational chemistry modules. I hope to work on the policy side of science and society after completing a relevent MSc programme. Specifically, I would love to work as a  policy advisor or a researcher for a think tank or a government sector. I’m also the proud pet parent of a snake called Snooper and a squad of freshwater tropical fish. I’m currently training to be a yoga instructor and on the weekends you might find me sewing or embroidering like the old lady that I am. (Pronouns: she/her)

Laura Muckersie – BSc student (2019 – 2020)

Laura is in her final year of BSc in Chemistry. Laura’s BSc project focuses on using molecular dynamics simulations to study adsorption mechanisms of a range of ions on silicate clays

Alex Tsioutsios – BSc student (2019 – 2020)
Alex is from Greece, and on his 4th year of Medicinal and Biological Chemistry degree. After graduating he would like to continue with chemistry research in either industry or academia. For his project, Alex is using molecular modelling to screen interactions in natural and synthetic layered minerals.

Debashish Banerjee – visiting PhD student (summer 2019)
Deb is a PhD student in the group of Prof Andrey Kalinichev at the Department of Subatomic Physics and Associated Technologies (Subatech), IMT Atlantique, Nantes, France.  Through molecular modelling, Deb studies the fate of radioactive waste in the environment, in particular interactions between radionuclides with the encapsulating natural French clays, and the effects of common small organic molecules.