Related papers: Decoding Pure Rotational Molecular Spectra for Asy…
A connection between nuclear symmetries other than those of an ellipsoidal nucleus and the properties of the implied rotational spectra are discussed. The discussion is focussed on a few examples of exotic shapes predicted recently by…
Unambiguously identifying molecules in spectra is of fundamental importance for a variety of scientific and industrial uses. Interpreting atmospheric spectra for the remote detection of volatile compounds requires information about the…
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…
This review article is devoted to application of precision molecular spectroscopy to studies of the possible spatial and temporal variations of the fundamental constants. Both astrophysical observations and laboratory experiments are…
Rotational symmetry plays a central role in physics, providing an elegant framework to describe how the properties of 3D objects -- from atoms to the macroscopic scale -- transform under the action of rigid rotations. Equivariant models of…
One of basic difficulties of machine learning is handling unknown rotations of objects, for example in image recognition. A related problem is evaluation of similarity of shapes, for example of two chemical molecules, for which direct…
Bifurcations of classical orbits introduce divergences into semiclassical spectra which have to be smoothed with the help of uniform approximations. We develop a technique to extract individual energy levels from semiclassical spectra…
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which…
Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on orientational…
Remote sensing hyperspectral and more generally spectral instruments are common tools to decipher surface features in Earth and Planetary science. While linear mixture is the most common approximation for compounds detection (mineral,…
We undertake a semiclassical analysis of the spectral properties (modulations of photoabsorption spectra, energy level statistics) of a simple Rydberg molecule in static fields within the framework of Closed-Orbit/Periodic-Orbit theories.…
An inhomogeneous electric field is used to study the deflection of a supersonic beam of water molecules. The deflection profiles show strong broadening accompanied by a small net displacement towards higher electric fields. The profiles are…
The ability to directly follow and time resolve the rearrangement of the nuclei within molecules is a frontier of science that requires atomic spatial and few-femtosecond temporal resolutions. While laser induced electron diffraction can…
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…
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
A solid object's geometry, density, and elastic moduli completely determine its spectrum of normal modes. Solving the inverse problem - determining a material's elastic moduli given a set of resonance frequencies and sample geometry -…
This note deals with the direct and inverse spectral analysis for a class of infinite band symmetric matrices. This class corresponds to operators arising from difference quations with usual and inner boundary conditions. We give a…
In the last decades the Moore-Penrose pseudoinverse has found a wide range of applications in many areas of Science and became a useful tool for physicists dealing, for instance, with optimization problems, with data analysis, with the…
Optical spectroscopy is an important and widely used technique, for instance, to characterize new materials and to identify unknown compounds. Spectra are typically reported as a function of the wavelength of light, yet the information…
A linear scattering problem for which incoming and outgoing waves are restricted to a finite number of radiation channels can be precisely described by a frequency-dependent scattering matrix. The entries of the scattering matrix, as…