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Surfaces serve as highly efficient catalysts for a vast variety of chemical reactions. Typically, such surface reactions involve billions of molecules which diffuse and react over macroscopic areas. Therefore, stochastic fluctuations are…
Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…
An overview over the current status of modeling galaxies by means of numerical simulations is given. After a short description of how galaxies form in hierarchically clustering scenarios, success and failures of current simulations are…
Biochemical networks play a crucial role in biological systems, implementing a broad range of vital functions. They normally operate at low copy numbers and in spatial settings, but this is often ignored and well-stirred conditions are…
This brief overview stresses the importance of laboratory data and theory in analyzing astronomical observations and understanding the physical and chemical processes that drive the astrophysical phenomena in our Universe. This includes…
JAX-in-Cell is a fully electromagnetic, multispecies, and relativistic 1D3V Particle-in-Cell (PIC) framework implemented entirely in JAX. It provides a modern, Python-based alternative to traditional PIC frameworks. It leverages…
The determination of chemical abundances in star-forming galaxies and the study of their evolution on cosmological timescales are powerful tools for understanding galaxy formation and evolution. This contribution presents the latest results…
Detailed astrochemical models are a key component to interpret the observations of interstellar and circumstellar molecules since they allow important physical properties of the gas and its evolutionary history to be deduced. We update one…
The progression of reinforcement learning algorithms have been driven by challenging benchmarks. The rate in which a researcher can iterate on a problem setting directly impacts the speed of algorithm development. Modern machine learning…
Studies of the distant Universe are providing key insights into our understanding of the formation of galaxies. The advent of the James Webb Space Telescope (JWST) has significantly enhanced our observational capabilities, leading to an…
Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…
Databases of gas and surface chemical reactions are a key tool for scientists working in a wide range of physical sciences. In Astrochemistry, databases of chemical reactions are used as inputs to chemical models to determine the abundances…
Thanks to the long-term collaborations between nuclear and astrophysics, we have good understanding on the origin of elements in the universe, except for the elements around Ti and some neutron-capture elements. From the comparison between…
Constraints on the molecular gas content of galaxies at high redshift are crucial to further our understanding of star formation and galaxy evolution through cosmic times, as molecular gas is the fuel for star formation. Since its initial…
Molecules are ubiquitous in space. They are necessary component in the creation of habitable planetary systems and can provide the basic building blocks of life. Solid-state processes are pivotal in the formation of molecules in space and…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…
Astrochemical models are important tools to interpret observations of molecular and atomic species in different environments. However, these models are time-consuming, precluding a thorough exploration of the parameter space, leading to…
Understanding the matter cycle in the interstellar medium of galaxies from the assembly of clouds to star formation and stellar feedback remains an important and exciting field in comtemporary astrophysics. Many open questions regarding…
GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest…