Related papers: Virtual spectrometer for radicals vibrations. 1. P…
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…
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing…
The findings of X-ray and neutron scattering experiments on amorphous systems are interpreted within the framework of the theory of Euclidean random matrices. This allows to take into account the topological nature of the disorder, a key…
Electronic properties of two-dimensional allotropes of carbon, such as graphene and its bilayer, multi-layer epitaxial graphene, few-layer Bernal-stacked graphene, as well as of three-dimensional bulk graphite are reviewed from the…
Accurate ab initio calculations of the energy levels of the superheavy elements Z=112 are presented. Relativistic Hartree-Fock and configuration interaction methods are combined with the many-body perturbation theory to construct the…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
Raman spectroscopy is an integral part of graphene research. It is used to determine the number and orientation of layers, the quality and types of edge, and the effects of perturbations, such as electric and magnetic fields, strain,…
In relation to recent experimental data [1], we develop a theory framework for demonstrating the feasibility of detecting sharp Nuclear Magnetic Resonance (NMR) oscillations in a real time ESR data. The procedure is to follow real time…
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 present a first-principles machine-learning computational framework to investigate anharmonic effects in polarization-orientation (PO) Raman spectra of molecular crystals, focusing on anthracene and naphthalene. By combining machine…
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…
Optically measuring in the photon counting regime is a recurrent challenge in modern physics and a guarantee to develop weakly invasive probes. Here we investigate this idea on a hybrid nano-optomechanical system composed of a nanowire…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
A vectorial analysis of magnetic resonance spectrometers, based on traveling wave resonators and including the reference arm and the automatic control of frequency, has been developed. The proposed model, valid also for stationary wave…
Raman micro-spectroscopy is well suited for studying a variety of properties and has been applied to wide- ranging areas. Combined with tuneable temperature, Raman spectra can offer even more insights into the properties of materials.…
High-precision calculations of the energy levels of the superheavy element Z=120 are presented. The relativistic Hartree-Fock and configuration interaction techniques are employed. The correlations between core and valence electrons are…
IR spectroscopy such as Fourier transform infrared spectroscopy (FTIR) are widely used for the investigation of structure and the quantitative determination of substances in the fields of chemistry, physics, biology, medicine, and…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
We have studied the Stark effect in the soft x-ray region for various small molecules by calculating the field-dependent x-ray absorption spectra. This effect is explained in terms of the response of molecular orbitals (core and valence),…