Related papers: The ExoMol project: Software for computing large m…
Radiative transfer calculations are essential for modeling planetary atmospheres. However, standard methods are computationally demanding and impose accuracy-speed trade-offs. High computational costs force numerical simplifications in…
This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of…
In the present review, we describe three hot topics in cancer research such as circulating tumor cells, exosomes, and 3D environment models. The first section is dedicated to microfluidic platforms for detecting circulating tumor cells,…
UKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
The upper atmospheres of Mars and Titan, as well as those on many other planetary bodies, exhibit significant density variations vs. altitude that are interpreted as gravity waves. Such data is then used to extract vertical temperature…
We present 3D-Barolo, a new code that derives rotation curves of galaxies from emission-line observations. This software fits 3D tilted-ring models to spectroscopic data-cubes and can be used with a variety of observations: from HI and…
The ongoing energy crisis has underscored the urgent need for energy-efficient materials with high energy utilization efficiency, prompting a surge in research into organic compounds due to their environmental compatibility, cost-effective…
Zirconium monoxide (ZrO) absorption lines define rare S-type stars and are currently being sought on exoplanets. Successful detection is dependent on an accurate and comprehensive line list, with existing data not ideal for many…
Targeted observations of possible exomoon host systems will remain difficult to obtain and time-consuming to analyze in the foreseeable future. As such, time-domain surveys such as Kepler, K2 and TESS will continue to play a critical role…
We propose a new algorithm for calculation of vibrational spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known…
The software package DIALECT is introduced, which provides the capability of calculating excited-state properties and nonadiabatic dynamics of large molecular systems and can be applied to simulate energy and charge-transfer processes in…
A computed list of H$_{2}$$^{16}$O infra-red transition frequencies and intensities is presented. The list, BT2, was produced using a discrete variable representation two-step approach for solving the rotation-vibration nuclear motions. It…
The status of laboratory spectroscopic data for exoplanet characterisation missions such as EChO is reviewed. For many molecules (eg H2O, CO, CO2, H3+, O2, O3) the data are already available. For the other species work is actively in…
Spectroscopy of exoplanetary atmospheres has become a well established method for the characterisation of extrasolar planets. We here present a novel inverse retrieval code for exoplanetary atmospheres. TauRex (Tau Retrieval for Exoplanets)…
We introduce the software blocks_3d for computing four-point conformal blocks of operators with arbitrary Lorentz representations in 3d CFTs. It uses Zamolodchikov-like recursion relations to numerically compute derivatives of blocks around…
We analyze the many-particle correlations that affect the optical properties of two-dimensional semiconductors. These correlations manifest themselves through the specific optical resonances such as excitons, trions, etc. Starting from the…
Extensive line lists generated as part of the ExoMol project are used to compute lifetimes for individual rotational, rovibrational and rovibronic excited states, and temperature-dependent cooling functions by summing over all…
High-Resolution Spectroscopy (HRS) has been used to study the composition and dynamics of exoplanetary atmospheres. In particular, the spectrometer CRIRES installed on the ESO-VLT has been used to record high-resolution spectra in the…
In this work we present a new approach to produce spectroscopic constants and model first-principles synthetic spectra for all molecules of astrophysical interest. We have generalized our previous diatomic molecule simulation framework,…