FHI Theory

Theory Department

The research in the Theory Department focuses on a quantitative modeling of materials properties and functions, and in particular on processes in working catalysts and energy conversion devices. For this we advance and employ predictive-quality multiscale models, advanced data science techniques and machine learning, thereby straddling the frontiers of physics, chemistry, computing sciences, as well as materials science and engineering.

Recent publications


Theory Department News

<span><span><span>Prof. Stamatakis returns to the Institute with Bessel Award</span></span></span>

The Theory Department is happy to welcome back Prof. Michail Stamatakis. In 2023, he was among the 20 internationally renowned scientists awarded with a Friedrich Wilhelm Bessel Research Award from the Alexander von Humboldt Foundation. Together with the colleagues in the Department, he will focus on the development and application of kinetic Monte Carlo approaches to simulate catalytic chemistries relevant to energy conversion and sustainable chemicals manufacturing. more

<span><span><span>New Group Leader in the Theory Department </span></span></span>

The Fritz Haber Institute of the Max Planck Society is pleased to announce the appointment of Dr. Matthias Kick as Group Leader in the Theory Department. Since April 2024, Dr. Kick has been leading the group „Light Matter Interactions in Energy Materials". more

<span><span><span>Dr. Angela Harper and Dr. Patricia Poths are invited to the 73<sup>rd</sup> Lindau Nobel Laureate Meeting</span></span></span>

The Fritz Haber Institute is delighted to announce that two members of the Theory Department, Dr. Angela Harper and Dr. Patricia Poths, have been selected, together with 648 other Young Scientists from around the World, to participate in the 73rd Lindau Nobel Laureate Meeting, which will take place from June 30th to July 5th, 2024.

New synergy between the Fritz Haber Institute and the Berliner Hochschule für Technik to foster innovation in science education

The Fritz Haber Institute is pleased to announce the successful conclusion of two collaborative projects with the Berliner Hochschule für Technik (BHT). During winter semester 2023/2024, two groups of master´s students in Computer Science for Digital Media from BHT, supported by colleagues of the Theory Department and their coordinator, BHT guest lecturer Heinz Junkes, have worked on meliorating tools for visualization and analysis of scientific data, alongside with improving accessibility to server-based scientific simulations. more

Dr. Hemanth Somarajan Pillai is Awarded the Prestigious Alexander-von-Humboldt Fellowship for Postdoctoral Researchers

The Fritz Haber Institute is thrilled to announce that Dr. Hemanth Somarajan Pillai has secured a prestigious Alexander-von-Humboldt fellowship to continue his postdoctoral work in the group of Dr. Vanessa Jane Bukas. With his expertise in Density Functional Theory and Microkinetic Modelling, Dr. Pillai will contribute to advance the Theory Department´s understanding of electrocatalysts and their selectivity. more

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