Related papers: GGCHEMPY: A pure Python-based gas-grain chemical c…

Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…

We introduce GMTHRASHpy, a Python-based application to do forward convolution fits of crossed molecular beams experiments. The code is designed to be easy-to-use and widely-available, so as to be of value to anyone wanting to reproduce data…

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…

All major weather and climate applications are currently developed using languages such as Fortran or C++. This is typical in the domain of high performance computing (HPC), where efficient execution is an important concern. Unfortunately,…

We present a numerical code to simulate maps of Galactic emission in intensity and polarization at microwave frequencies, aiding in the design of Cosmic Microwave Background experiments. This Python code builds on existing efforts to…

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…

The computation of complex neutral/ionised chemical equilibrium compositions is invaluable to obtain scientific insights of, for example, the atmospheres of extrasolar planets and cool stars. We present FastChem 2, a new version of the…

PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…

We present ongoing work on Guppy, a domain-specific language embedded in Python that allows users to write high-level hybrid quantum programs with complex control flow in Pythonic syntax, aiming to run them on actual quantum hardware.

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…

For the first time, we report a unified microscopic-macroscopic Monte Carlo simulation of gas-grain chemistry in cold interstellar clouds in which both the gas-phase and the grain surface chemistry are simulated by a stochastic technique.…

GMP-Featurizer is a lightweight, accurate, efficient, and scalable software package for calculating the Gaussian Multipole (GMP) features \cite{GMP} for a variety of atomic systems with elements across the periodic table. Starting from the…

The Python library FatGHol FatGHoL used in Murri2012 to reckon the rational homology of the moduli space of Riemann surfaces is an example of a non-numeric scientific code: most of the processing it does is generating graphs (represented by…

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…

This paper introduces and evaluates a freely available cellular nonlinear network simulator optimized for the effective use of GPUs, to achieve fast modelling and simulations. Its relevance is demonstrated for several applications in…

Chemical reactions on dust grains are of crucial importance in interstellar chemistry because they produce molecular hydrogen and various organic molecules. Due to the submicron size of the grains and the low flux, the surface populations…

The gas that is present in the interstellar medium is usually very far removed from (local) thermodynamic equilibrium, and in some cases may also not be in a steady-state equilibrium with its surroundings. The physics of this material is…

For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled…

We describe a unique approach to economizing the solution to the general chemical equilibrium and equation-of-state problem for late-type stars, including diatomic and polyatomic molecules, that is fast, accurate, and suitable for…

Offsets of molecular line emission peaks from continuum peaks are very common but frequently difficult to explain with a single spherical cloud chemical model. We propose that the spatial projection effects of an irregular three dimensional…