Senior Lecturer
School of Chemistry,
University of Edinburgh
Joseph Black Building,
David Brewster Road,
Edinburgh EH9 3FJ
Email: valentina.erastova[at]ed.ac.uk
Bio
Valentina is a Senior Lecturer in the School of Chemistry at the University of Edinburgh. Her group develops molecular models, simulation workflows and computational tools for natural and environmental materials, with a focus on interfacial processes in chemically heterogeneous systems – biochars, clay minerals, confined fluids and organic–mineral interfaces.
She completed her MChem at Durham University, including an Erasmus research project at the Universidade de Santiago de Compostela under the supervision of Prof. Jesus Rodrigues-Otero, where she first applied computational chemistry to reaction mechanisms, and returned to Durham for a PhD with Prof. Mark Wilson on diesel fuel crystallisation and cold-flow additives. Postdoctoral work with Prof. Chris Greenwell moved her into geochemistry and materials modelling, building atomistic descriptions of layered minerals, oxide surfaces and organic–mineral interactions. This was fiollowed by a brief period working with Prof. Paul Hodgkinson pairing simulation with solid-state NMR.
She moved to Edinburgh in 2019 as a Chancellor’s Fellow in Materials and Manufacture and established an independent group at the interface of computational chemistry, environmental materials and energy science. Its outputs include realistic molecular models of biochars, built from curated experimental descriptors, and ClayCode, an open tool for constructing clay mineral models for molecular dynamics, alongside Assemble! and DynDen. These are applied to CO2 capture, pollutant adsorption, shale and reservoir nanofluidics, subsurface hydrogen storage, and the preservation of biosignatures on Mars.
Valentina leads the Energy, Environmental and Sustainable Chemistry research theme at EaStCHEM and the Climate and Sustainability theme in the School of Chemistry, and served on the editorial board of Philosophical Transactions of the Royal Society A between 2019 and 2025. She teaches and designs computational chemistry training from first-year undergraduate level through to researchers moving into modelling from experimental backgrounds. In 2020 she founded the Scientist Next Door outreach programme, for which she received the University’s Principal’s Medal for Exceptional Contribution in 2021.