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

The study of the chemical composition of the interstellar medium (ISM) requires a strong synergy between laboratory astrophysics, modeling, and observations. In particular, astrochemical models have been developed for decades now and…

A novel framework for designing the molecular structure of chemical compounds with a desired chemical property has recently been proposed. The framework infers a desired chemical graph by solving a mixed integer linear program (MILP) that…

We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other…

The increasing number of observations towards different environments in the Milky Way, as well as theoretical and experimental works, are improving our knowledge of the astrochemical processes in the interstellar medium (ISM). In this…

We present a new energy transport code that models the time dependent and non-linear evolution of spectra of cosmic-ray nuclei, their secondaries, and photon target fields. The software can inject an arbitrary chemical composition including…

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…

Elemental abundances of stars are the result of the complex enrichment history of their galaxy. Interpretation of observed abundances requires flexible modeling tools to explore and quantify the information about Galactic chemical evolution…

We present a computational framework for "painting" galaxies on top of the Dark Matter Halo/Sub-Halo hierarchy obtained from N-body simulations. The method we use is based on the sub-halo clustering and abundance matching (SCAM) scheme…

We introduce a new flexible one-dimensional photochemical model named Photochemical and RadiatiOn Transport model for Extensive USe (PROTEUS), which consists of a Python graphical user interface (GUI) program and Fortran 90 modules. PROTEUS…

pPython seeks to provide a parallel capability that provides good speed-up without sacrificing the ease of programming in Python by implementing partitioned global array semantics (PGAS) on top of a simple file-based messaging library…

The study of the chemical evolution of glycine in the interstellar medium is one of challenging topics in astrochemistry. Here, we present the chemical modeling of glycine in hot cores using the state-of-the-art three-phase chemical model…

Python is rapidly becoming the lingua franca of machine learning and scientific computing. With the broad use of frameworks such as Numpy, SciPy, and TensorFlow, scientific computing and machine learning are seeing a productivity boost on…

This document serves to complement our website which was developed with the aim of exposing the students to Gaussian Processes (GPs). GPs are non-parametric Bayesian regression models that are largely used by statisticians and geospatial…

The development of molecular complexity during stellar and planetary formation owes much to the interaction of gas and dust. When the first astrochemical models including solid-state chemistry were developed more than forty years ago, data…

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,…

We develop analytic approximations to the density evolution of prestellar cores, based on the results of hydrodynamical simulations. We use these approximations as input for a time-dependent gas-grain chemical code to investigate the…

We present the Python-based Molecule Builder for ESPResSo (pyMBE), an open source software to design custom Coarse-Grained (CG) models, as well as pre-defined models of polyelectrolytes, peptides and globular proteins in the Extensible…

We present GDCluster, a fully automated algorithm for decomposing spectral-line datacube of interstellar gas into coherent structures. Assuming a multi-Gaussian nature of observed spectra, GDCluster employs and augments the derivative…

We have extensively mapped a sample of dense molecular clouds (L1512, TMC-1C, L1262, Per 7, L1389, L1251E) in lines of HC3N, CH3OH, SO and C^{18}O. We demonstrate that a high degree of chemical differentiation is present in all of the…

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;…