Related papers: FastChem 2: An improved computer program to determ…
The large amount of spectra obtained during the epoch of extensive spectroscopic surveys of Galactic stars needs the development of automatic procedures to derive their atmospheric parameters and individual element abundances. Starting from…
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…
Astrochemistry aims at studying chemical processes in astronomical environments. This discipline -- located at the crossroad between astrophysics and chemistry -- is rapidly evolving and explores the issue of the formation of molecules of…
The past decade has seen significant progress on the direct detection and characterization of young, self-luminous giant planets at wide orbital separations from their host stars. Some of these planets show evidence for disequilibrium…
Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…
We present simulations of star forming filaments incorporating on of the largest chemical network used to date on-the-fly in a 3D-MHD simulation. The network contains 37 chemical species and about 300 selected reaction rates. For this we…
We have developed a pseudo two-dimensional model of a planetary atmosphere, which takes into account thermochemical kinetics, photochemistry, vertical mixing, and horizontal transport, the latter being modeled as a uniform zonal wind. We…
Due to the importance that the star-planet relation has to our understanding of the planet formation process, the precise determination of stellar parameters for the ever increasing number of discovered extra-solar planets is of great…
One of the high-level goals of Galactic archaeology is chemical tagging of stars across the Milky Way to piece together its assembly history. For this to work, stars born together must be uniquely chemically homogeneous. Wide binary systems…
The quality of astrochemical models is highly dependent on reliable binding energy (BE) values that consider the morphological and energetic variety of binding sites on the surface of ice-grain mantles. Here, we present the Binding Energy…
2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…
A novel extension of a rapid compression machine (RCM), namely a Rapid Compression Expansion Machine (RCEM), is described and its use for studying chemical kinetics is demonstrated. Like conventional RCMs, the RCEM quickly compresses a…
One of the demanding frontiers in ultracold quantum science is identifying laser cooling schemes for complex atoms and molecules out of their vast spectra of internal states. Motivated by the prospect of expanding the set of available…
The aim of this work is to obtain precise atmospheric parameters and chemical abundances automatically for solar twins and analogs to find signatures of exoplanets, as well as to assess how peculiar the Sun is compared to these stars and to…
In this paper we present an analysis of the physical and chemical conditions of the planetary nebula NGC 40 through spatially-resolved spectroscopic maps. We also introduce a new algorithm --2D_NEB-- based on the well-established IRAF…
We describe the implementation of a second-order accurate volume-of-fluid interface tracking algorithm in the open source finite element code ASPECT, which is designed to model convection in the Earth's mantle. This involves the solution of…
The observational detection of some metastable isomers in the interstellar medium with abundances comparable to those of the most stable isomer, or even when the stable isomer is not detected, highlights the importance of non-equilibrium…
It is shown that the partial temperatures of a homogeneous multicomponent gas mixture in the thermodynamical equilibrium cannot be equal to each other. New general solutions for equilibrium distribution functions of the multicomponent…
The atmospheres of ultra-hot Jupiters are highly interesting and unique chemical laboratories. Due to the very high atmospheric temperatures, their chemical composition is dominated by atoms and ions instead of molecules, and the formation…
As quantum hardware continues to improve, more and more application scientists have entered the field of quantum computing. However, even with the rapid improvements in the last few years, quantum devices, especially for quantum chemistry…