Lipid nanoparticles (LNPs) are crucial for RNA delivery in gene therapies and vaccines. Our research investigates how LNPs respond to pH changes, with a focus on their structural transitions. By combining molecular dynamics simulations and X-ray scattering experiments, we gain detailed insights into the structural phase transitions between inverse lipid mesophases and explore how structural adaptability influences fusion and release efficiency. This integrated approach advances our molecular-level understanding of LNP dynamics, paving the way for designing more effective gene delivery systems.

This project aims at designing new materials for photocatalytic water splitting. The computational project is closely interlinked with an experimental partner project within the Sonderforschungsbereich 1585. By splitting water into its components hydrogen and oxygen with the help of sunlight, the energy carrier hydrogen can be generated in a sustainable way. Attaching molecular complexes to a semiconductor surface is a key step in the material design. In quantum mechanical simulations that are conducted at NHR Erlangen, we explore material combinations and calculate, e.g., whether certain complexes bind properly to the surfaces. Successful combinations can then be realized in experiment.

The project studies the spectroscopic signatures of molecular clusters and ferroelectric solid solutions with extreme non-linear optical properties. It examines how atomic and electronic structure, chemical composition, and their interactions influence these signatures. Using first-principles modeling, atomistic calculations are performed within the density functional theory (DFT) framework and advanced methods like hybrid-DFT, time-dependent DFT, and many-body perturbation theory. Prototypical systems such as adamantane- or cubane-shaped clusters and crystalline solids are investigated to identify the prerequisites for optical non-linearities, guiding the synthesis of new compounds with tailored optical properties.

Converging calculations is a common need in the ab initio materials-science community.
This tedious and resource-intensive process can be largely avoided if well-validated
recommendations are available. In order to create a recommender system to assist
users, benchmark data are required. This project addresses this need. It evaluates the
convergence behavior of electronic properties for a dataset of 10 materials that are
promising for optoelectronic applications.

The world surrounding us is made of atomic nuclei and nuclear matter. In this project, we investigate such strongly interacting systems under extreme conditions, given by large pressures and densities as they are found in neutron stars and along the edges of the three-dimensional hypernuclear chart, where there is a strong competition between attractive and repulsive forces, requiring high-precision calculations to understand the emergence of the drip lines when protons, neutrons or hyperons are added to a given atomic nucleus.

Photonic materials made of carefully designed structures can manipulate light in extraordinary ways, enabling applications in imaging, sensing, information processing, and beyond. Designing such materials involves solving inverse problems: instead of determining how a given structure interacts with light, we start with a desired optical response and work backward to find the optimal material configuration. This requires advanced numerical approaches, both model- and data-driven, and a high-performance computing infrastructure to efficiently explore vast design spaces and achieve precise control over light propagation. Our NHR project allows us to tackle these challenges.

TNG-Cluster is a cosmological magnetohydrodynamical simulation of cosmic structure formation, from shortly after the Big Bang until the present day. It self-consistently solves the coupled equations of self-gravity and MHD within an expanding spacetime. It simulates several hundred galaxy clusters – the most massive gravitationally bound objects in the Universe, each with a mass of roughly 10^15 times the mass of the Sun. TNG-Cluster resolves the multi-scale interplay of astrophysics processes, from gas cooling and turbulence, to star formation, stellar evolution, supernovae explosions, to the formation of supermassive black holes and their powerful feedback energetics. It is a broad theoretical model that enables us to probe the (astro

The evolution of organic semiconductors (OS) has revolutionized the electronics industry, from organic light-emitting diodes (OLEDs) to organic solar cells. Despite their advantages like a low cost, flexibility, sustainability, OS materials face significant challenges due to their inherently low conductivity. To address this, conductivity doping - adding specific molecules to enhance electrical conductivity - is used. While the doped layers themselves do not emit light, they enable efficient charge injection and extraction in OLED devices, ensuring optimal performance in the active layers where light is generated. Traditionally, designing new dopants relies on a trial-and-error approach, which often overlooks possible design strategies. In

We aim to make sophisticated, computationally demanding bio-image analysis workflows more accessible to researchers who have little or no programming background. Thus, we organized a course that leveraged the Jupyter Hub interface on an HPC cluster in conjunction with custom Singularity containers, each tailored to the specific needs of individual projects. This setup enabled seamless execution of tasks such as three-dimensional image deconvolution, deep- learning–based segmentation (U-Net), and denoising algorithms, all within a user-friendly environment.
Participants in the course successfully ran these resource-intensive workflows without needing to install or configure complex dependencies. These results demonstrate the reproducibility

In current collider experiments and in particular in upcoming ones, like the Electron Ion Collider at the Brookhaven National Laboratory at New York, the structure the constituents of nuclei, i.e., protons and neutrons, are (and will be) extensively studied. While we know protons and neutrons are made of quarks and gluons, we know little about how these building blocks are arranged. And while protons and neutrons make up the bulk of everything we see in the universe, their constituent quarks account for only a small fraction of their mass. Although being massless, gluons are in fact responsible for more than 90 percent of the mass of visible matter in the universe. These gluons generate the so-called strong force, one of the four