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The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
In studies of the interstellar medium in galaxies, radiative transfer models of molecular emission are useful for relating molecular line observations back to the physical conditions of the gas they trace. However, doing this requires…
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…
Upcoming facilities such as the Herschel Space Observatory or ALMA will deliver a wealth of molecular line observations of young stellar objects (YSOs). Based on line fluxes, chemical abundances can then be estimated by radiative transfer…
The characterization of interstellar chemical inventories provides valuable insight into the chemical and physical processes in astrophysical sources. The discovery of new interstellar molecules becomes increasingly difficult as the number…
Computational chemistry plays a relevant role in many astrochemical research fields, either by complementing experimental measurements or by deriving parameters difficult to be reproduced by laboratories. While the role of computational…
The high metallicity of the intra-cluster medium (ICM) is generally interpreted on the base of the galactic wind scenario for elliptical galaxies. In this framework, we develop a toy-model to follow the chemical evolution of the ICM,…
Laboratory experiments play a key role in deciphering the chemistry of the interstellar medium (ISM) and the role that product complex organic molecules (COMs) may play in the origins of life. However, to date, most studies in experimental…
Since stellar populations enhance particular element abundances according to the yields and lifetimes of the stellar progenitors, the chemical evolution of galaxies serves as one of the key tools that allows the tracing of galaxy evolution.…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
Existing chemical understanding tasks primarily rely on static molecular representations, limiting their ability to model inherently dynamic phenomena such as bond breaking or conformational changes, which are essential for a chemist to…
We present some preliminary results obtained with a new galactic chemodynamical tool under development. In the framework of non-instantaneous recycling approach, we follow the interactions due to star formation and feedback processes. One…
We present the Grackle chemistry and cooling library for astrophysical simulations and models. Grackle provides a treatment of non-equilibrium primordial chemistry and cooling for H, D, and He species, including H2 formation on dust grains;…
Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry.…
E(A+M)PEC traces the ionization structure, cooling and emission spectra of plasmas. It is written in OpenCL, runs in NVIDIA Graphics Processor Units and can be coupled to any HD or MHD code to follow the dynamical and thermal evolution of…
We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes…
Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional…
The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…
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…
Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We…