Related papers: Decoding Pure Rotational Molecular Spectra for Asy…
In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical chemistry. The problem has become even more…
Graph neural networks (GNNs) have achieved remarkable success in molecular property prediction. However, traditional graph representations struggle to effectively encode the inherent 3D spatial structures of molecules, as molecular…
We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We demonstrate that dramatic changes in the appearance of the…
Ultralow-field nuclear magnetic resonance (NMR) provides a new regime for many applications ranging from materials science to fundamental physics. However, the experimentally observed spectra show asymmetric amplitudes, differing greatly…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
We introduce a new rotationally invariant viewing angle classification method for identifying, among a large number of Cryo-EM projection images, similar views without prior knowledge of the molecule. Our rotationally invariant features are…
Significant molecular orientation can be achieved by time-symmetric single-cycle pulses of zero area, in the THz region. We show that in spite of the existence of a combined time-space symmetry operation, not only large peak instantaneous…
We outline an unified introduction to the evolution equations of classical and quantum systems intended for a high school students audience. The attempt consists in circumventing the lack of mathematical knowledge with the use of simplified…
The spectral properties of a multilevel atomic system interacting with multiple electromagnetic fields, a modified inverted-Y system, have been theoretically investigated. In this study, a numerical matrix propagation method has been…
Sensitive measurements of the linearly polarized spectra of stars can be used to deduce geometric properties of their otherwise unresolved circumstellar environments. This paper describes some of the evidence for optical pumping and…
Confocal microscopy of fluorescent labeled particles has been used to study the dynamical and structural properties of colloidal and granular matter in real space. Localization algorithms allow for a fully automatized determination of the…
In the field of optics and nanophotonics, simulation of electromagnetic scattering plays a major role in the study of complex nanostructures and optical devices. The numerical analysis of scattering spectra, even for nanocavities with…
Based on fundamental symmetries, molecules cannot have a permanent electric dipole moment although it is commonly used in the literature to explain the different molecular spectra for heteronuclear and homonuclear molecules. Electric-dipole…
Imaging structures at the molecular level is a fast developing interdisciplinary research field that spans across the boundaries of physics and chemistry. High spatial resolution images of molecules can be obtained with photons or ultrafast…
We present an elementary proof concerning reciprocal transmittances and reflectances. The proof is direct, simple, and valid for the diverse objects that can be absorptive and induce diffraction and scattering, as long as the objects…
We study the spectral theory and inverse problem on asymptotically hyperbolic manifolds. The main subjects are as follows: (1)Location of the essential spectrum. (2)Absence of eigenvalues embedded in the continuous spectrum. (3)Limiting…
In many computer vision and shape analysis tasks, practitioners are interested in learning from the shape of the object in an image, while disregarding the object's orientation. To this end, it is valuable to define a rotation-invariant…
We develop a framework to describe a wide class of flat-band models, with and without a translational symmetry, by using "molecular orbitals" introduced in the prior work (HATSUGAI Y. and MARUYAMA I., \textit{EPL}, \textbf{95}, (2011)…
In this paper we investigate the spectral norm for circulant matrices, whose entries are modified Fibonacci numbers and Lucas numbers. We obtain the identity estimations for the spectral norms. Some numerical test results are listed to…