Understanding Adsorption and Reactions at Aqueous Oxide Interfaces with Machine Learning Models

ISC Department Seminar
Date: Jun 26, 2026
Time: 02:00 PM - 03:00 PM (Local Time Germany)
Speaker: Prof Annabella Selloni
Department of Chemistry, Princeton University, Princeton, NJ 08544
Location: Building P, Faradayweg 16, 14195 Berlin
Room: Seminar Room P 2.05
Host: Interface Science Department
Contact: steinhagen@fhi-berlin.mpg.de
Topic: Discussion and debate formats, lectures

Chemical processes at metal oxide - water interfaces are of central importance in geochemistry, biology, and energy technologies. A better understanding of these processes is essential for progress in these fields. Computational modeling is indispensable to accomplishing this task because complexity and disorder often makes it difficult to extract atomistic information from experiments. Balancing computational cost and accuracy, simulation schemes based on efficient machine learning representations of the potential energy surface predicted by ab initio calculations have become increasingly popular over the last decade. In this talk, I will discuss recent applications of deep neural network based molecular dynamics simulations to understand the structure and chemistry of aqueous oxide interfaces. Specific topics will include proton transfer processes on surfaces of relevance in photo-electrochemistry, such as TiO₂ and IrO₂, and the influence of the adsorption of organic species on the water structure and wettability of the interface.

BIO

Annabella Selloni graduated in physics at the University “La Sapienza” (Roma, Italy) and received her Ph.D. degree from the Swiss Federal Institute of Technology (Lausanne, Switzerland). She joined the Department of Chemistry of Princeton University in 1999 where she was the David B. Jones Professor of Chemistry from 2008 to 2025. Since July 2025 she is Emerita at Princeton. She is a Fellow of the American Physical Society (2008) and of the European Academy of Sciences (2016).

The research activity of the Selloni group is focused mainly on the theory and modeling of the structure and chemistry of surfaces and aqueous interfaces by first-principles electronic structure and molecular dynamics simulations. Systems of long-standing interest include metal oxide-water interfaces of relevance to environmental applications, (photo-)catalysis and electrochemistry.