Related papers: High-throughput computation of Raman spectra from …
High-gain resonant nonlinear Raman scattering on trapped cold atoms within a high-fineness ring optical cavity is simply explained under a nonlinear opto-mechanical mechanism, and a proposal using it to detect frequency of micro-trap on…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
Despite being applied with success in many fields of materials science, Raman spectroscopy is not yet determinant in the study of electroceramics. Recent experimental and theoretical developments, however, should increase the popularity of…
Raman spectra obtained by the inelastic scattering of light by crystalline solids contain contributions from first-order vibrational processes (e.g. the emission or absorption of one phonon, a quantum of vibration) as well as higher-order…
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…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
Substances such as chemical compounds are invisible to human eyes, they are usually captured by sensing equipments with their spectral fingerprints. Though spectra of pure chemicals can be identified by visual inspection, the spectra of…
Surface enhanced Raman spectroscopy, is a technique of fundamental importance to analytical science and technology where the amplified Raman spectrum of analytes is used for chemical fingerprinting. Here, we showcase an engineered…
Raman spectroscopy is a powerful and nondestructive method that is widely used to study the vibrational properties of solids or molecules. Simulations of finite-temperature Raman spectra rely on obtaining polarizabilities along molecular…
Spectroscopy is a powerful analytical technique for characterizing matter across physical and biological realms1-5. However, its fundamental principle necessitates specialized instrumentation per physical phenomena probed, limiting broad…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
Hyperspectral imaging enables versatile applications due to its competence in capturing abundant spatial and spectral information, which are crucial for identifying substances. However, the devices for acquiring hyperspectral images are…
A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR…
Optical images of transparent three-dimensional objects can be different from a replica of the object's cross section in the image plane due to refraction at the surface or in the body of the object. Simulations of the object's image are…
Quantum-mechanical ab initio calculations are performed to elucidate the vibrational spectroscopic features of a common irradiation-induced defect in diamond, i.e. the neutral vacancy. Raman spectra are computed analytically through a…
Raman spectroscopy of crystalline/molecular systems is well backed with quantum chemical calculations and group theory, making it a unique characterization tool. For the "intermediate" case of nanoscale systems, however, the use of Raman…
High throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to…
High-precision optical frequency measurement is indispensable to modern science and technology, yet conventional spectroscopic techniques struggle to resolve sub-linewidth spectral features. We introduce a unique platform for…
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…
Raman spectroscopy is a useful experimental tool to investigate local deformation and structural changes in SiO$_2$-based glasses. Using a semi-classical modelling of Raman spectra in large samples of silica glasses, we show in this paper…