Seminar: Prof Dr Jörg Neugebauer & Dr Mira Todorova

Our Centre invites you to attend Seminar by Prof Dr Jörg Neugebauer & Dr Mira Todorova’s seminar at 12:00 pm on Friday 18 September 2026. The seminar will be held at UNSW Sydney, and online via Teams for those joining us from interstate.

Join us for this free event – everyone is welcome!

Professor Dr Jörg Neugebauer

Seminar Title: Artificial Intelligence and Data-Driven Design of Materials

Abstract: Recent advances in materials science have introduced novel compositionally and structurally complex materials, which have opened up a vast configuration space for discovery. These innovative materials have the potential to transform industries related to energy storage, transportation, and medicine. However, traditional methodologies are not well-suited to dealing with the high-dimensional configuration spaces involved. This presentation addresses the application of artificial intelligence and data-driven strategies as an emerging solution to this problem. These strategies combine artificial intelligence approaches with physical laws and advanced simulation techniques to improve the predictability of AI models, while automated digital workflows facilitate the efficient exploration of materials and their discovery. Real-world case studies will demonstrate the potential of these methodologies.

Biography: Prof Dr Jörg Neugebauer is Director and Executive at the Max-Planck-Institut für Eisenforschung GmbH in Düsseldorf, Germany. His research fields include electronic structure methods, statistical physics and thermodynamics, computational materials science, theoretical solidstate physics, optoelectronics, electrochemistry, machine learning and workflows. In 2004 he became Professor (C4) at the University of Paderborn. Since 2005, he is heading the department of Computational Materials Design in the Max-Planck-Institut für Eisenforschung. He is scientific member of the Max-Planck-Society, elected member of the Academy of Sciences and Art in North RhineWestphalia, Professor at the University of Paderborn, Honorary Professor at the Ruhr-Universität Bochum and Director of the Advanced Study Group “Modeling” at ICAMS. He is author or co-authors of 25 books, book chapters and conference proceedings and over 400 scientific papers in academic journals, such as Nature, Nature Materials, Phys. Rev. Lett., Appl. Phys. Lett., Acta Mater. and others. In 2016 he was awarded the Ernst Mach Honorary Medal for Merit in the physical sciences by the Czech Academy of Science and in 2024 the ISMM Distinguished Career Achievement Award in Materials Modelling by the International Society for Materials Modelling.

Dr Mira Todorova

Seminar Title: Ab-initio Modelling of Electrochemical Interfaces – Challenges and Successes

Abstract: Electrochemical processes at electrified solid/liquid interfaces are central to key technologies for energy conversion, storage, and sustainable materials production. Ab-initio modelling offers a powerful framework to probe these systems at the atomic level, providing mechanistic insights into reaction pathways, interfacial structure, and the influence of applied potential. However, accurately representing electrochemical interfaces remains challenging due to the need to incorporate solvent effects and maintain potential control.

Our recent developments have enabled the implementation of potential control in ab-initio simulations through the use of slab models with explicit water layers and appropriate boundary conditions, allowing for a more realistic description of the interfacial region.

This talk will present successful applications of such approaches to model Pt and Mg surfaces in contact with water, revealing how the local electronic structure and solvation environment influence reaction energetics and stability. The results underscore the necessity of including the aqueous phase in a physically consistent manner, highlighting both progress and ongoing challenges in achieving quantitative predictive capability for electrochemical systems.

Biography: Dr Mira Todorova studied physics at the Technical University Darmstadt in Germany, where she obtained her Diploma in 2000. She worked towards her PhD at the Fritz-Haber-Institute of the MaxPlanck-Society in Berlin and defended her PhD-Thesis in 2004 at the Technical University Berlin. Following a two-year postdoctoral stay at the University of Sydney, Australia, she returned to Germany to join the Max Planck Institute for Sustainable Materials (at this time: Max-Planck-Institut für Eisenforschung) in Düsseldorf, Germany. There she leads the group on “Electrochemistry and Corrosion” at the Computational Materials Design department. In 2023 Dr Mira Todorova was awarded the Alexander Kuznetsov Prize for Theoretical Electrochemistry by the International Society of Electrochemistry.