Molecular transport through biomembranes allows for selective permeation of small molecules either across the lipid bilayer or through proteins, enabling cells to maintain hydration levels, receive nutrients, and expel metabolic waste while preserving their transmembrane potential and integrity. During controlled cell death the cellular membranes are porated in multiple steps. At first, nanopores allow for water and ion exchange, next inflammation-controlling proteins pass the bilayer, and in the final irreversible step, the membrane is completely ruptured. Molecular dynamics simulations allow us to understand the role of both proteins and lipids in these processes.

Catalysis at liquid interfaces (CLINT) provides a fascinating new research area with great potential to develop more efficient and sustainable catalytic processes. Since such kind of catalysis, especially those with supported catalytically active liquid metal solutions (SCALMS) and surface catalysis with ionic liquid layers (SCILL), is still quite new, much more understanding needs to be gained on the underlying microscopic steps, leading to the know-how required for a knowledge-based development of highly active catalysts for specific reactions. Periodic density-functional theory (DFT) simulations can shed light on the processes taking place at the catalyst at an atomistic level. Recently, a new approach to generate machine-learning force

Sodium-ion batteries (NIBs) have emerged as a sustainable and economic alternative to Li-ion batteries, addressing critical supply chain and resource challenges. Among the most promising cathode materials is the fluorophosphate Na3V2(PO4)2F3, which demonstrates remarkable capacity retention and rate capability. However, Vanadium creates supply chain issues, driving the exploration of transition metal (M) replacements according to Na3M2(PO4)2F3. Leveraging advanced computational methods such as DFT with r2SCAN functional and NEB calculations, we explore the stability, operating voltage, and crystal structure of such novel materials. Additionally, we explore the thermodynamic stability of different innovative synthesis routes.

For a climate-friendly automotive sector, fuel cell technology becomes increasingly important. A promising step towards accessibility and commercialization of this technology may be reached using Fe-N-C catalyst materials for the cathode reaction of the fuel cell. With their high activity, Fe-N-C catalysts can potentially substitute currently used, expensive platinum catalysts. Fe-N-C catalysts however lack stability and their active site composition is not sufficiently well understood for systematic improvements. This project combines spectroscopy and quantum chemical calculations in order to uncover the structure of the active site(s) in Fe-N-C catalysts and better understand their electronic structures.

We explore new materials in the nanoworld, nanomaterials that behave different from what we know from daily life. For the first time we exploit the beautiful symmetry of crystal lattices with the rich diversity of molecular building blocks. Linked together in framework materials or two-dimensional polymers they form a new class of hybrid materials and offer the implementation of new concepts for catalysis without precious metals, high-efficiency hydrogen generation, and precision sensing, to name just a few. These developments have been made possible by the enormous power of the high-performance computing facilities at ZIH Dresden.