Related papers: Chempl: a playable package for modeling interstell…
Chemical reaction networks (CRNs) model the behavior of chemical reactions in well-mixed solutions and they can be designed to perform computations. In this tutorial we give an overview of various computational models for CRNs. Moreover, we…
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…
We present our recently developed 3-dimensional chemodynamical code for galaxy evolution. This code follows the evolution of different galactic components like stars, dark matter and different components of the interstellar medium (ISM),…
Abridged: We detail and benchmark two sophisticated chemical models developed by the Heidelberg and Bordeaux astrochemistry groups. The main goal of this study is to elaborate on a few well-described tests for state-of-the-art astrochemical…
Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…
Astrochemical modelling of the interstellar medium typically makes use of complex computational codes with parameters whose values can be varied. It is not always clear what the exact nature of the relationship is between these input…
With the advent of large spectroscopic surveys the amount of high quality chemo-dynamical data in the Milky Way (MW) increased tremendously. Accurately and correctly capturing and explaining the detailed features in the high-quality…
Interstellar ices are layers of molecules deposited on !ne dust grains in dark and dense molecular cloud cores. Subsurface ice has been considered in a few astrochemical models, which have shown that it can be of great importance. The aim…
Chemo-dynamical models have been introduced in the late eighties and are a generally accepted tool for understanding galaxy evolution. They have been successfully applied to one-dimensional problems, e.g. the evolution of non-rotating…
We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach…
SkyPy is an open-source Python package for simulating the astrophysical sky. It comprises a library of physical and empirical models across a range of observables and a command-line script to run end-to-end simulations. The library provides…
Dust plays an important role in the evolution of a galaxy, since it is one of the main ingredients for efficient star formation. Dust grains are also a sink/source of metals when they are created/destroyed, and, therefore, a self-consistent…
AIM: We have recently developed a microscopic Monte Carlo approach to study surface chemistry on interstellar grains and the morphology of ice mantles. The method is designed to eliminate the problems inherent in the rate-equation formalism…
Advanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves…
Natural language is expected to be a key medium for various human-machine interactions in the era of large language models. When it comes to the biochemistry field, a series of tasks around molecules (e.g., property prediction, molecule…
Atmospheric studies of exoplanets and brown dwarfs are a cutting-edge and rapidly evolving area of astrophysics research. Calculating models of exoplanet or brown dwarf spectra requires knowledge of the wavelength-dependent absorption of…
We present ROBO, a model and its companion code for the study of the interstellar medium (ISM). The aim is to provide an accurate description of the physical evolution of the ISM and to set the ground for an ancillary tool to be inserted in…
A brief introduction and overview of the astrochemistry of dust, ice and gas and their interplay is presented, aimed at non-specialists. The importance of basic chemical physics studies of critical reactions is illustrated through a number…
First we present a recently developed 3D chemodynamical code for galaxy evolution from the K**2 collaboration. It follows the evolution of all components of a galaxy such as dark matter, stars, molecular clouds and diffuse interstellar…
We announce ChromaStarPy, an integrated general stellar atmospheric modeling and spectrum synthesis code written entirely in python V. 3. ChromaStarPy is a direct port of the ChromaStarServer (CSServ) Java modeling code described in earlier…