Related papers: AtmoSpec -- A Tool to Calculate Photoabsorption Cr…
Tracking the coupled motion of electrons and nuclei on their intrinsic timescales is essential to understanding and controlling photochemical transformations. While attosecond techniques have provided unprecedented insight into electronic…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
In recent years, significant advances have been made in exoplanet and brown dwarf observations. By using state-of-the-art models, astronomers can determine properties of their atmospheres, such as temperatures, the presence of clouds, or…
Photodissociation is the dominant removal process of molecules in any region exposed to intense ultraviolet (UV) radiation. This includes diffuse and translucent interstellar clouds, dense photon-dominated regions, high velocity shocks, the…
Attosecond transient-absorption spectroscopy (ATAS) is an established method for exploring electron dynamics on the subfemtosecond time-scale. ATAS spectra contain certain ubiquitous features, such as oscillating fringes, light-induced…
Photoswitchable molecules display two or more isomeric forms that may be accessed using light. Separating the electronic absorption bands of these isomers is key to selectively addressing a specific isomer and achieving high photostationary…
The efficient simulation of quantum systems is a primary motivating factor for developing controllable quantum machines. For addressing systems with underlying bosonic structure, it is advantageous to utilize a naturally bosonic platform.…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…
We present a computer program and underlying model to calculate the electric susceptibility of a gas, which is essential to predict its absorptive and dispersive properties. Our program focusses on alkali-metal vapours where we use a matrix…
Aims: Accretion rates in low-mass protostars can be highly variable in time. Each accretion burst is accompanied by a temporary increase in luminosity, heating up the circumstellar envelope and altering the chemical composition of the gas…
A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented. Information on the molecular graph is extracted through the use of extended…
Photometric observations of planetary transits may show localized bumps, called transit anomalies, due to the possible crossing of photospheric starspots. The aim of this work is to analyze the transit anomalies and derive the temperature…
The brief review of modern theoretical models describing the process of the photon absorption by nucleons at superhigh energies of real photons is given. The main aim of the work is an estimation of the theoretical uncertainty of the cross…
Angle-resolved photoemission spectroscopy (ARPES) is a powerful experimental technique to determine the electronic structure of solids. Advances in light sources for ARPES experiments are currently leading to a vast increase of data…
In this paper we propose a new method for measuring the cross section of low yield nuclear reactions by capturing the products in a cryogenically frozen noble gas solid. Once embedded in the noble gas solid, which is optically transparent,…
Cryo-EM data processing typically focuses on the structure of the main conformational state under investigation and discards images that belong to other states. This approach can reach atomic resolution, but ignores vast amounts of valuable…
We present MARFA (Molecular atmospheric Absorption with Rapid and Flexible Analysis) -- an open-source line-by-line tool for calculating absorption coefficients and cross-sections in planetary atmospheres, particularly under conditions of…
Absorption spectroscopy is a fundamental tool for probing molecular structure. However, performing absorption spectroscopy on individual molecules is challenging due to the low signal-to-noise ratio. Here, we report on a nondestructive…
Modern time-domain astronomical surveys produce high throughput data streams which require tools for processing and analysis. This will be critical for programs making full use of the alert stream from the Vera Rubin Observatory (VRO),…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…