Related papers: Molecular Vibration Explorer: an online database a…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
The molecular ion ThF$^+$ is the species to be used in the next generation of search for the electron's Electric Dipole Moment (eEDM) at JILA. The measurement requires creating molecular ions in the eEDM sensitive state, the rovibronic…
Vibrations in cryocoolers are a recurrent concern to the end user. They appear in different parts of the acoustic spectrum depending on the refrigerator type, Gifford McMahon or pulse-tube, and with a variable coupling strength to the…
The unique ability of magnetic resonance imaging (MRI) to provide spatial and temporal information from optically opaque systems, in three dimensions, make it an ideal tool to study the internal motion of rapid granular flows. This paper…
Laser control of molecular rotation is an area of active research. A number of recent studies has aimed at expanding the reach of rotational control to extreme, previously inaccessible rotational states, as well as controlling the…
We propose and theoretically analyze a new vibrational spectroscopy, termed electron- and light-induced stimulated Raman (ELISR) scattering, that combines the high spatial resolution of electron microscopy with the molecular sensitivity of…
A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for…
We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the fundamental state and in highly excited…
We introduce sbml4md, a newly developed algorithm implemented as a software package to extract parameters of multimode anharmonic Brownian (MAB) models from molecular dynamics (MD) trajectories for simulating nonlinear vibrational spectra…
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
The model glass-former glycerol and its aqueous mixtures were investigated with terahertz-time domain spectroscopy (THz-TDS) in the frequency range of 0.3--3.0\,THz at temperatures from 80--305\,K. It was shown that the infrared absorption…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
The control and mitigation of MHD oscillations modes is an open problem in fusion science because they can contribute to the outward particle/energy flux and can drive the device away from ignition conditions. It is then of general interest…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
We aimed to develop a tactile display that allows users to actively explore the virtual texture of a surface. We developed a tactile display embedded in an optical mouse that provides a wide range of frequency vibrations to the user's…
MotifbreakR is a software tool that scans genetic variants against position weight matrices of transcription factors (TF) to determine the potential for the disruption of TF binding at the site of the variant. It leverages the Bioconductor…
The Speckle Imager via MUlti Layer Atmospheric Turbulence Object Reconstructor (SIMULATOR) is a lab-based testbed instrument developed to test for speckle correlation-based techniques in the optical regime. However, this instrument can be…
We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we have preliminary employed to calculate the densities of the…