As part of its initiative “Momentum – Funding for Recently Tenured Professors,” the Volkswagen Foundation has awarded Professor Bettina Keller from Freie Universität Berlin 910,800 euros to research methods for simulating chemical reactions over the next four years. The theoretical chemist assumed her post as professor for theoretical chemistry at Freie Universität Berlin in October 2019. The “Momentum” initiative aims to promote diversity in research and encourage creativity among researchers based at universities across Germany. Additionally, the initiative serves the strategic development of the organizational unit that these researchers are associated with. The overarching goal is to open up avenues for new approaches to research and teaching at universities.

Together with her team at Freie Universität, Keller will be developing a new method of simulating chemical reactions in complex molecular systems. In doing so, they will be making an important contribution to the future development of new functional materials.

The speed and mechanisms of chemical reactions are affected by their immediate environment. Thus, it is important to understand and be able to influence the interactions between the environment and the reaction center before new materials can be developed. “Depending on the system, a reaction between molecules can take place quickly or slowly, or it can generate different products. To be able to control these reactions and get the results we want, it is necessary to understand the mechanism behind the reaction, as well as how the molecules interact with one another,” explains Keller. Molecular dynamics is a computer simulation method that allows researchers to study the behavior of these molecules. However, in order to observe how molecules cross the potential barrier of a chemical reaction, these simulations must be artificially accelerated (a method known as “enhanced sampling”), which may lead to the simulation data being distorted. “Using new dynamic weighting methods, we can correct these distortions. This allows us to obtain accurate models of chemical reactions at the atomic level,” says Keller. In developing their new simulation method, the research team will combine machine-learned potentials with enhanced sampling techniques and dynamic weighting.

Professor Keller studied chemistry at the Karlsruhe Institute of Technology (KIT) and ETH Zurich. She completed her doctoral studies at ETH Zurich. She worked as a junior professor at Freie Universität Berlin from 2013‒2019 before being appointed to the post of full professor for theoretical chemistry. Keller has received multiple awards over the course of her career, including the “CBSB11 Outstanding Young Researcher Award” in 2011 and the Hellmann Prize for Theoretical Chemistry in 2018. She was a member of Die Junge Akademie, an organization jointly supported by the Berlin-Brandenburg Academy of Sciences and Humanities and the German National Academy of Sciences Leopoldina, from 2016‒2022 and was selected to take part in the prestigious Lindau Nobel Laureate Meeting in 2013.

 Contact

Prof. Dr. Bettina G. Keller, Physical and Theoretical Chemistry, Institute of Chemistry and Biochemistry, Department of Biology, Chemistry, Pharmacy, Freie Universität Berlin, Email: bettina.keller@fu-berlin.de, Working group webpage: https://www.bcp.fu-berlin.de/en/chemie/chemie/forschung/PhysTheoChem/agkeller/index.html