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Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory…
MXenes represent one of the largest class of 2D materials with promising applications in many fields and their properties tunable by the surface group composition. Raman spectroscopy is expected to yield rich information about the surface…
Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…
Molecular Dynamics (MD) simulation is widely used to analyze the properties of molecules and materials. Most practical applications, such as comparison with experimental measurements, designing drug molecules, or optimizing materials, rely…
Polymer particle size constitutes a crucial characteristic of product quality in polymerization. Raman spectroscopy is an established and reliable process analytical technology for in-line concentration monitoring. Recent approaches and…
Raman spectroscopy is a powerful and non-invasive method for analysis of chemicals and detection of unknown substances. However, Raman signal is so weak that background noise can distort the actual Raman signal. These baseline shifts that…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
The Restricted Boltzmann Machine (RBM), an important tool used in machine learning in particular for unsupervized learning tasks, is investigated from the perspective of its spectral properties. Starting from empirical observations, we…
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…
The reverse engineering of a complex mixture, regardless of its nature, has become significant today. Being able to quickly assess the potential toxicity of new commercial products in relation to the environment presents a genuine…
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…
Raman spectroscopy is a promising technique used for noninvasive analysis of samples in various fields of application due to its ability for fingerprint probing of samples at the molecular level. Chemometrics methods are widely used…
Although Raman spectroscopy is widely used for the investigation of biomedical samples and has a high potential for use in clinical applications, it is not common in clinical routines. One of the factors that obstruct the integration of…
Raman spectroscopy can be used to identify molecules such as DNA by the characteristic scattering of light from a laser. It is sensitive at very low concentrations and can accurately quantify the amount of a given molecule in a sample. The…
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…
Ultrafast lasers have become one of the most powerful tools in coherent nonlinear optical spectroscopy. Short pulses enable direct observation of fast molecular dynamics, whereas broad spectral bandwidth offers ways of controlling nonlinear…
Raman spectroscopy is a valuable characterization tool for two-dimensional materials. Starting from model Hamiltonians for Chern insulators and magnetized monolayers of transition metal dichalcogenides, we theoretically predict two…
Raman micro/macro-spectroscopy allows for a non-destructive remote analysis: body and glaze, crystalline and amorphous phases can be identified, including the nanosized pigments colouring the glaze. Last generation instruments are portable…
Lattice structure and symmetry of two-dimensional (2D) layered materials are of key importance to their fundamental mechanical, thermal, electronic and optical properties. Raman spectroscopy, as a convenient and nondestructive tool, however…