Related papers: Molecular Vibration Explorer: an online database a…
Water is an ubiquitous liquid that has several exotic and anomalous properties. Despite its apparent simple chemical formula, its capability of forming a dynamic network of hydrogen bonds leads to a rich variety of physics. Here we study…
Machine Learning (ML) has found several applications in spectroscopy, including being used to recognise minerals and estimate elemental composition. In this work, we present novel methods for automatic mineral identification based on…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
Gravitational waves (GW) from coalescing stellar-mass black hole binaries (BBH) are expected to be detected by the Advanced Laser Interferometer Gravitational-wave Observatory and Advanced Virgo. Detection searches operate by…
We study the spectrum of vibrational modes in metal nanoparticles with a dielectric core. Vibrational modes are excited by the rapid heating of the particle lattice that takes place after laser excitation, and can be monitored by means of…
We introduce a machine learning (ML) framework called $\texttt{TIER}$ for improving the sensitivity of gravitational wave search pipelines. Typically, search pipelines only use a small region of strain data in the vicinity of a candidate…
Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce.…
Vibration signals are commonly used to detect local damage in rotating machinery. However, raw signals are often noisy, particularly in crusher machines, where the technological process (falling pieces of rock) generates random impulses…
Tip enhanced Raman scattering (TERS) amplifies the intensity of vibrational Raman scattering by employing the tip of a probe interacting, in ultra close proximity, with a surface. Although a general understanding of the TERS process is…
A new line list for ethylene, $^{12}$C$_2$$^1$H$_4$ is presented. The line list is based on high level ab initio potential energy and dipole moment surfaces. The potential energy surface is refined by fitting to experimental energies. The…
Transmission electron microscopy and spectroscopy currently enable the acquisition of spatially resolved spectral information from a specimen by focusing electron beams down to a sub-Angstrom spot and then analyzing the energy of the…
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…
The coalescence of a stellar-mass compact object together with an intermediate-mass black hole, also known as intermediate-mass-ratio inspiral, is usually not expected to be a viable gravitational wave source for the current ground-based…
The strong spatial confinement of a nanocavity plasmonic field has made it possible to visualize the inner structure of a single molecule and even to distinguish its vibrational modes in real space. With such ever-improved spatial…
We propose a method to reconstruct the vibrational quantum state of molecules excited by a general excitation laser pulse. Unlike existing methods, we do not require the molecules before excitation to be in a pure state, allowing us to…
The work includes a brief overview of the applications of the powerful and easy-to-perform method of Microwave Radiometry (MWR) for the diagnosis of various diseases. The main goal of this paper is to develop a method for diagnosing breast…
Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a comparative assessment of ML models based on state-of-the-art…
The stretching and bending vibrational spectrum and the intensities of infrared transitions in a tetrahedral molecule are studied in two boson-realization models, where the interactions between stretching and bending vibrations are…
In this paper, the Voxel Interactive Contour Tool for Online Radiation Intensity Analytics (VICTORIA) web viewer is presented as a solution to the issue of inaccessible, expensive, and insecure Digital Imaging and Communications in Medicine…
Molecular optimization is a key challenge in drug discovery and material science domain, involving the design of molecules with desired properties. Existing methods focus predominantly on single-property optimization, necessitating…