Related papers: High-throughput computation of Raman spectra from …
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the…
Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the…
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…
Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within…
In general, most of the substances in nature exist in mixtures, and the noninvasive identification of mixture composition with high speed and accuracy remains a difficult task. However, the development of Raman spectroscopy, machine…
Raman spectroscopy is an important tool in the study of vibrational properties and composition of molecules, peptides and even proteins. Raman spectra can be simulated based on the change of the electronic polarizability with vibrations,…
Raman spectroscopy is a widely used, powerful, and nondestructive tool for studying the vibrational properties of bulk and low-dimensional materials. Raman spectra can be simulated using first-principles methods, but due to the high…
Raman spectroscopy provides a vibrational profile of the molecules and thus can be used to uniquely identify different kind of materials. This sort of fingerprinting molecules has thus led to widespread application of Raman spectrum in…
Raman spectroscopy's capability to provide meaningful composition predictions is heavily reliant on a pre-processing step to remove insignificant spectral variation. This is crucial in biofluid analysis. Widespread adoption of diagnostics…
Raman spectroscopy is a powerful tool for material characterization. However, careful preprocessing is required for the identification and handling of noise, baseline drift, and random spikes. This paper presents a comprehensive approach to…
In chemical processing and bioprocessing, conventional online sensors are limited to measure only basic process variables like pressure and temperature, pH, dissolved O and CO$_2$ and viable cell density (VCD). The concentration of other…
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…
Raman spectroscopy is a label-free, chemically specific optical technique which provides detailed information about the chemical composition and structure of the excited analyte. Because of this, there is growing research interest in…
We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active $\Gamma$-weighted density of states…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix…
Optical spectroscopy is an important and widely used technique, for instance, to characterize new materials and to identify unknown compounds. Spectra are typically reported as a function of the wavelength of light, yet the information…
We advance the algorithm for ab initio calculations of Raman spectra for large systems via applying external electric field, and complement it by a code implementation we name RASCBEC. With the RASCBEC code, we have successfully benchmark…
Raman spectroscopy provides spectral information related to the specific molecular structures of substances and has been well established as a powerful tool for studying biological tissues and diagnosing diseases. This article reviews…
We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra…