Related papers: Decoding Pure Rotational Molecular Spectra for Asy…
In this note, we solve an inverse spectral problem for a class of finite band symmetric matrices. We provide necessary and sufficient conditions for a matrix valued function to be a spectral function of the operator corresponding to a…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Machine learning of scalar molecular properties such as potential energy has enabled widespread applications. However, there are relatively few machine learning models targeting directional properties, including permanent and transition…
Substances such as chemical compounds are invisible to human eyes, they are usually captured by sensing equipments with their spectral fingerprints. Though spectra of pure chemicals can be identified by visual inspection, the spectra of…
We studied the rotational spectrum of oxirane in a sample of natural isotopic composition in selected regions between 158 GHz and 1093 GHz. Investigations of the isotopologs with one $^{13}$C or one $^{18}$O were the primary focus in order…
Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…
Constitutive equations for the long-wavelength behaviour of the orientational dynamics of a super-cooled liquid are derived using a projection-operator technique and resulting expressions for light-scattering spectra are formulated. We thus…
The spectral function of protons in the asymmetric nuclear matter is calculated in the self-consistent T-matrix approach. The spectral function per proton increases with increasing asymmetry. This effect and the density dependence of the…
The recent progress towards production of near-ground state quantum-degenerate molecules raises the issue of how such "small" molecules behave in an optical lattice. In this Letter we show that the coupling of the molecular orientation to…
Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex…
The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we…
Sparse non-Hermitian random matrices arise in the study of disordered physical systems with asymmetric local interactions, and have applications ranging from neural networks to ecosystem dynamics. The spectral characteristics of these…
Even 100 years after its introduction by Louis de Broglie, the wave-nature of matter is often regarded as a mind-boggling phenomenon. To give an intuitive introduction to this field, we here discuss the diffraction of massive molecules…
These notes offer a unified introduction to spectral methods for the study of complex systems. They are intended as an operative manual rather than a theorem-proof textbook: the emphasis is on tools, identities, and perspectives that can be…
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…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
Infrared vibration-rotation lines can be valuable probes of interstellar and circumstellar molecules, especially symmetric molecules, which have no pure rotational transitions. But most such observations have been interpreted with an…
The synergy between high-resolution rotational spectroscopy and quantum-chemical calculations is essential for exploring future detection of molecules, especially when spectroscopy parameters are not available yet. By using highly…
The emission of electromagnetic waves from a source within or near a non-trivial medium (with or without boundaries, crystalline or amorphous, with inhomogeneities, absorption and so on) is sometimes studied using the reciprocity principle.…
Spectral energy distributions for models of arbitrarily rotating stars are computed using two dimensional rotating stellar models, NLTE plane parallel model atmospheres, and a code to integrate the appropriately weighted intensities over…