Related papers: GGCHEMPY: A pure Python-based gas-grain chemical c…
The physical conditions in a collapsing cloud can be traced by observations of molecular lines. To correctly interpret these observations the abundance distributions of the observed species need to be derived. The chemistry in a collapsing…
Astronomical data often suffer from noise and incompleteness. We extend the common mixtures-of-Gaussians density estimation approach to account for situations with a known sample incompleteness by simultaneous imputation from the current…
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation of unitary coupled-cluster circuits, using compact…
Magboltz is widely used to compute electron transport properties in gas mixtures for detector applications. Its text-based workflow, however, can be a barrier for routine use, especially for users who are not already familiar with the…
In the Python world, NumPy arrays are the standard representation for numerical data. Here, we show how these arrays enable efficient implementation of numerical computations in a high-level language. Overall, three techniques are applied…
Nitrogen-bearing molecules display variable isotopic fractionation levels in different astronomical environments such as in the interstellar medium or in the Solar System. Models of interstellar chemistry are unable to induce nitrogen…
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the…
ArchNEMESIS is an open-source Python package developed for the analysis of remote sensing spectroscopic observations of planetary atmospheres. It is based on the widely used NEMESIS radiative transfer and retrieval tool, which has been…
We present a numerical code for multi-component simulation of the galactic evolution. Our code includes the following parts: $N$-body is used to evolve dark matter, stellar dynamics and dust grains, gas dynamics is based on TVD-MUSCL scheme…
One believed path to Interstellar Complexes Organic Molecules (iCOMs) formation inside the Interstellar Medium (ISM) is through chemical recombination at the surface of amorphous solid water (ASW) mantle covering the silicate-based core of…
Complex organic molecules (COMs), the building blocks of life, have been extensively detected under various physical conditions, from quiescent clouds to star-forming regions. They therefore serve as excellent tracers for the local physical…
Our understanding of the dynamics of the interstellar medium is informed by the study of the detailed velocity structure of emission line observations. One approach to study the velocity structure is to decompose the spectra into individual…
Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during inertial confinement fusion. In the right context,…
An adaptation of the Particle-Particle/Particle-Mesh (P3M) code to the special purpose hardware GRAPE is presented. The short range force is calculated by a four chip GRAPE-3A board, while the rest of the calculation is performed on a Sun…
The atmospheres of super-Earths and sub-Neptunes can be strongly modified by chemical exchange with their molten interiors during long-lived magma ocean phases. Interpreting atmospheric observations requires fast models that…
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface…
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This paper outlines the improved modularity…
The quantity of NH3 produced on grain surfaces in the prestellar core is thought to be one of the determining factors regarding the chemical complexity achievable at later stages of stellar birth. In order to investigate how this quantity…
We discuss new developments of interstellar chemistry, with particular emphasis on the carbon chemistry. We confirm that carbon chains and cycles are ubiquitous in the ISM and closely chemically related to ea ch other, and to carbon.…
We developed PyQUDA, a Python wrapper for QUDA written in Cython, designed to facilitate lattice QCD calculations using the Python programming language. PyQUDA leverages the optimized linear algebra capabilities of NumPy/CuPy/PyTorch, along…