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A main task in cryo-electron microscopy single particle reconstruction is to find a three-dimensional model of a molecule given a set of its randomly oriented and positioned noisy projection-images. In this work, we propose an algorithm for…
Cyclopropenone was first detected in the cold and less dense envelope of Sagittarius B2(N). It was found later in several cold dark clouds and it may be possible to detect its minor isotopic species in these environments. In addition, the…
Ro-vibrational spectra of the $\nu_3$ and $\nu_6$ bands of chloromethane ($\mathrm{CH_3Cl}$) were recorded in the 650--1130 $\mathrm{cm}^{-1}$ range using a Fourier transform spectrometer at the AILES beamline of the SOLEIL synchrotron…
Developing machine learning protocols for molecular simulations requires comprehensive and efficient datasets. Here we introduce the QMe14S dataset, comprising 186,102 small organic molecules featuring 14 elements (H, B, C, N, O, F, Al, Si,…
We report an ab initio study on the spectroscopy of the open-shell diatomic molecule yttrium oxide, YO. The study considers the six lowest doublet states, $X\,{}^{2}\Sigma^{+}$, $A\,{}^{2}\Pi$, $C\,{}^{2}\Pi$, $A'\,{}^{2}\Delta$,…
The rotational spectrum of the formaldehyde isotopologue H$_2$C$^{17}$O was investigated between 0.56 and 1.50 THz using a sample of natural isotopic composition. In addition, transition frequencies were determined for H$_2$C$^{18}$O and…
Our recent re-analysis of the solar photospheric spectra with non-local thermodynamic equilibrium (non-LTE) models resulted in higher metal abundances compared to previous works. When applying the new chemical abundances to Standard Solar…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We present Phantom, a fast, parallel, modular and low-memory smoothed particle hydrodynamics and magnetohydrodynamics code developed over the last decade for astrophysical applications in three dimensions. The code has been developed with a…
We present a spectroscopic investigation of $^{169}\mathrm{Tm}^+$ that provides two key foundations for its use as a platform for advanced quantum applications. First, we establish the complete spectroscopic road map for optical cycling…
The hydroxyl radical, hereafter referred to as the OH molecule (OHM), carries both electric and magnetic dipole moments and, as a diatomic molecule, admits a comparatively simple and accurate model. This makes it a natural quantum probe for…
We computationally demonstrate a new method for coherently controlling the rotation-axis direction in asymmetric top molecules with an optical centrifuge. Appropriately chosen electric-field strengths and the centrifuge's acceleration rate…
Is it possible to infer the time evolving quantum state of a multichromophoric system from a sequence of two-dimensional electronic spectra (2D-ES) as a function of waiting time? Here we provide a positive answer for a tractable model…
We consider the presence of oscillations in the primordial bispectrum, inspired by three different cosmological models; features in the primordial potential, resonant type non-Gaussianities and deviation from the standard Bunch Davies…
The OI 777 nm triplet is a key diagnostic of oxygen abundances in the atmospheres of FGK-type stars; however it is sensitive to departures from local thermodynamic equilibrium (LTE). The accuracy of non-LTE line formation calculations has…
In the present work, we investigate the ionization of molecules of biological interest by the impact of multicharged ions in the intermediate to high energy range. We performed full non-perturbative distorted-wave calculations (CDW) for…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here, we experimentally demonstrate how controlling the oxygen…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
Astrophysical molecular spectroscopy is an important means of searching for new physics through probing the variation of the proton-to-electron mass ratio, $\mu$. New molecular probes could provide tighter constraints on the variation of…