Dr Valentina Erastova

Chancellor’s Fellow

Further information and contact details here


Rosie Wood – E4 DTP PhD Student (since 2020)

I am a PhD student working on the molecular modelling of biochars. The goal of my research is to better understand the interfacial interactions of biochars and ultimately offer insights into how to improve their performance as adsorbents in water treatment. I did my undergraduate degree in chemistry at the University of Bristol and, as part of the E4 DTP, I will be taking courses across many different areas of environmental science.

Hannah Pollak – PhD Student (since 2021)

In my PhD project I am studying interactions between clays and organic pollutants such as pharmaceuticals. I am using molecular modelling techniques in order to gain atomic-level understanding about retention and release of contaminants by minerals in soils. These insights should enable the design of effective materials to be used in drug pollution remediation.

During my bachelor’s studies in chemistry, and my master’s studies in theoretical chemistry and computational modelling I focused on the experimental and theoretical study of biological systems. I believe that my expertise in these fields provides me with a good foundation for my current research.

Audrey Ngambia – PhD student (since 2021)

Audrey was awarder prestigious Edinburgh Doctoral College Scholarship to do her PhD on modelling of biochars.

Carmen Baiano – visiting PhD student (2021)

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)

Cameron Clinger – BSc research student (2021-2022)

Visiting the Group

Our group is a host for HPC-EuropaPan-European Research Infrastructure on High-Performance Computing. If you are interested in a collaboration, please get in touch with Valentina about EPCC visit through the Transnational Access Program.

Joining the Group

If you are interested in joining the group as a PostDoc, PhD, Masters or an Intern for more details and funding opportunities see here.


Kacper Patej – Summer Student (2021)

Kacper is a third-year undergraduate student at the School of Chemistry at the University of Edinburgh. 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.

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.

Ioana Papa – Summer Student (2021)

Ioana has just completed her second year of degree in chemistry at the UoE and 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.

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.

Boyang Wang – PGT project student (summer 2021)


Eoin Kearney – MChem student (2020/21)

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. Currently, Eoin is testing a large number of polarisable force fields for their reliability in modelling forms of six types of ice found in space.


Jacob Streat – BSc student (2020/21)

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 (2020/21)

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)

Ritu Tomar – PGT project student (summer 2020)

Deidrah Carillo – PGT project student (summer 2020)


Laura Muckersie – BSc student (2019/20)

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 (2019/20)
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.