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Chemistry plays a key role in many astrophysical situations regulating the cooling and the thermal properties of the gas, which are relevant during gravitational collapse, the evolution of disks and the fragmentation process. In order to…
The description of the tempo-spatial evolution of the composition of cosmic gas on galactic scales is called 'modelling galactic chemical evolution'. It aims to use knowledge about sources of nucleosynthesis and how they change the…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
A flexible treatment for gas- and aerosol-phase chemical processes has been developed for models of diverse scale, from box models up to global models. At the core of this novel framework is an "abstracted aerosol representation" that…
We substantially update the capabilities of the open-source software instrument Modules for Experiments in Stellar Astrophysics (MESA). MESA can now simultaneously evolve an interacting pair of differentially rotating stars undergoing…
Materials science inherently spans disciplines: experimentalists use advanced microscopy to uncover micro- and nanoscale structure, while theorists and computational scientists develop models that link processing, structure, and properties.…
Chemical models have been developed over the years by astrophysicists to study the pro- cesses at play in the various environments of the interstellar medium (ISM) that define the chemical composition of the gas and the dust. These…
Determining molecular abundances in astrophysical environments is crucial for interpreting observational data and constraining physical conditions in these regions. Chemical modelling tools are essential for simulating the complex processes…
Recently, hybrid models have emerged that combine microscopic and mesoscopic regimes in a single stochastic reaction-diffusion simulation. Microscopic simulations track every individual molecule and are generally more accurate. Mesoscopic…
Reliable predictions of the behaviour of chemical systems are essential across many industries, from nanoscale engineering over validation of advanced materials to nanotoxicity assessment in health and medicine. For the future we therefore…
Motivated by the need for realistic, dynamically self-consistent, evolving galaxy models that avoid the complexity of full, and zoom-in, cosmological simulations, we have developed NEXUS, an integral framework to create and evolve synthetic…
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…
High-resolution spectroscopy in soft X-rays will open a new window to map multiphase gas in galaxy clusters and probe physics of the intracluster medium (ICM), including chemical enrichment histories, circulation of matter and energy during…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We present the modules for stellar nucleosynthesis, stellar mass loss, and turbulent diffusion of the new COLIBRE subgrid model for cosmological hydrodynamical simulations of galaxy formation. COLIBRE models the thermal evolution of the…
In a landscape of high-performance distributed ML systems, JAX has emerged as a framework of choice. However, JAX's modular design philosophy leaves it without a standardized checkpointing solution. In this paper, we introduce Orbax, a…
The huge variety of planetary systems discovered in recent decades likely depends on the early history of their formation. In this contribution we introduce the FAUST Large Program, which focuses specifically on the early history of…
The next generation of submillimetre/millimetre instruments will provide us with a deeper insight into the mechanisms that rule galaxy formation. As the brightest starbursts are thought to be heavily obscured at optical wavelengths, the…
Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…