Related papers: SpectraPlot.com: Integrated Spectroscopic Modeling…

Tendencies in five main branches of atomic spectrometry (absorption, emission, mass, fluorescence and ionization spectrometry) are considered. The first three techniques are the most widespread and universal, with the best sensitivity…

Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…

Proteins are vital biological molecules found in every living organism, and their function is determined by what shape they fold into. Peptides are essentially subsets of proteins, and therefore ideal as model systems for protein folding.…

Accurate and comprehensive diatomic molecular spectroscopic data have long been vital in a wide variety of applications for measuring and monitoring astrophysical, industrial and other gaseous environments. These data are also used…

Adsorption breakthrough modeling often requires complex software environments and scripting, limiting accessibility for many practitioners. We present AIM, a MATLAB-based graphical user interface (GUI) application that streamlines fixed-bed…

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…

We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…

Computational acceleration of performance-metric-based materials discovery via high-throughput screening and machine learning methods is becoming widespread. Nevertheless, development and optimization of the opto-electronic properties that…

ADAPT is a tool that aims at easing the task of evaluating dependability measures in the context of modern model driven engineering processes based on AADL (Architecture Analysis and Design Language). Hence, its input is an AADL…

It is basic question in biology and other fields to identify the char- acteristic properties that on one hand are shared by structures from a particular realm, like gene regulation, protein-protein interaction or neu- ral networks or…

Clustering is an effective tool for astronomical spectral analysis, to mine clustering patterns among data. With the implementation of large sky surveys, many clustering methods have been applied to tackle spectroscopic and photometric data…

Purpose: Spectral imaging is a method in medical x-ray imaging to extract information about the object constituents by the material-specific energy dependence of x-ray attenuation. The authors have investigated a photon-counting spectral…

We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…

Spectrogram-based representations have grown to dominate the feature space for deep learning audio analysis systems, and are often adopted for speech analysis also. Initially, the primary motivator for spectrogram-based representations was…

The modeling of physical processes is an integral part of scientific and technical research. In this area, the Extendible C++ Application in Quantum Technologies (ECAQT) package provides the numerical simulations and modeling of complex…

This paper presents an overview of several modeling tools for analyzing molecular line observations at submillimeter wavelengths. These tools are already proving to be very valuable for the interpretation of data from current telescopes,…

We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…

In this paper we present the detailed formalism at the core of the Spectral Line Identification and Modelling (SLIM) within the MAdrid Data CUBe Analysis (MADCUBA) package and their main data handling functionalities. These tools have been…

We create the first large-scale mock spectroscopic survey of gas absorption sightlines traversing the interstellar medium (ISM), circumgalactic medium (CGM), and intergalactic medium (IGM) surrounding galaxies of virtual Universes. That is,…

SPectra Analysis and Retrievable Catalog Lab (SPARCL) at NOIRLab's Astro Data Lab was created to efficiently serve large optical and infrared spectroscopic datasets. It consists of services, tools, example workflows and currently contains…