Related papers: SpectraPlot.com: Integrated Spectroscopic Modeling…
Unambiguously identifying molecules in spectra is of fundamental importance for a variety of scientific and industrial uses. Interpreting atmospheric spectra for the remote detection of volatile compounds requires information about the…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
We present an open source software package SpectroLab a Matlab-based tool developed in 2018 for the analysis of spectroscopic data. In this package, there are tools for derivative analysis, stacked energy contours, stacked plots for theory,…
Spectroscopy is a central pillar of materials characterization, providing useful information on properties like structure, composition, or excited state dynamics of a system. However, many spectroscopic techniques present challenges in…
Advances in computational chemistry have produced high-dimensional datasets on atmospherically relevant molecules. To aid exploration of such datasets, particularly for the study of atmospheric aerosol formation, we introduce PhiPlot: a…
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantities often challenging to determine experimentally,…
Several different approximations and techniques have been developed for the calculation of atomic structure, ionization, and excitation of atoms and ions. These techniques have been used to compute large amounts of spectroscopic data of…
X-ray spectroscopy is a powerful technique for the analysis of the energy distribution of X-rays from astrophysical sources. It allows for the study of the properties, composition, and physical processes taking place at the site of…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
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…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
This paper presents the experience of developing and utilizing computer simulations for student laboratory assignments in atomic physics, specifically focusing on emission atomic spectra. The fundamental component of each laboratory…
Spectroscopy is a fundamental tool in science which consists in studying the response of a system as a function of frequency. Among its many applications in Physics, Biology, Chemistry and other fields, the possibility of identifying…
We introduce the Spectroscopy Pre-trained Transformer (SpecPT), a transformer-based model designed to analyze spectroscopic data, with applications in spectrum reconstruction and redshift measurement. Using the Early Data Release (EDR) of…
StructOpt, an open-source structure optimization suite, applies genetic algorithm and particle swarm methods to obtain atomic structures that minimize an objective function. The objective function typically consists of the energy and the…
We present the novel, semi-automated clustering tool ASPECT for analysing voluminous archives of spectra. The heart of the program is a neural network in form of Kohonen's self-organizing map. The resulting map is designed as an icon map…
We present an interactive IDL program for viewing and analyzing astronomical spectra in the context of modern imaging surveys. SpecPro's interactive design lets the user simultaneously view spectroscopic, photometric, and imaging data,…
Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…
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.…
Spectroscopy is an essential tool in understanding and manipulating quantum systems, such as atoms and molecules. The model describing spectroscopy includes a multipole-field interaction, which leads to established spectroscopic selection…