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Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
Laser spectroscopy of hot atomic vapours has been studied extensively. Theoretical models that predict the absolute value of the electric susceptibility are crucial for optimising the design of photonic devices that use hot vapours, and for…
This document presents a Data Model to describe Spectral Line Transitions in the context of the Simple Line Access Protocol defined by the IVOA (c.f. Ref[13] IVOA Simple Line Access protocol) The main objective of the model is to integrate…
A short note describing the development of a database providing factual and numerical data on the spectral properties of diatomic molecules. This database is available online for the overall scientific community at the following adress:…
MSstatsQC [3] is an open-source software that provides longitudinal system suitability monitoring tools in the form of control charts for proteomic experiments. It includes simultaneous tools for the mean and dispersion of suitability…
We describe a new software package capable of predicting the spectra of solar-system planets, exoplanets, brown dwarfs and cool stars. The Versatile Software for Transfer of Atmospheric Radiation (VSTAR) code combines a line-by-line…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
We present a light and fast, public available, ray-tracer {\tt Splotch} software tool which supports the effective visualization of cosmological simulations data. We describe the algorithm it relies on, which is designed in order to deal…
In a mixed generalized linear model, the goal is to learn multiple signals from unlabeled observations: each sample comes from exactly one signal, but it is not known which one. We consider the prototypical problem of estimating two…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…
The point spread function (PSF) is fundamental to any type of microscopy, most importantly so for single-molecule localization techniques, where the exact PSF shape is crucial for precise molecule localization at the nanoscale. However,…
The emergence of large spectroscopic surveys requires homogenising on the same scale the quantities they measure in order to increase their scientific legacy. We developed the SpectroTranslator, a data-driven deep neural network algorithm…
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…
SpectraMatcher is a cross-platform desktop application for interactive comparison of experimental and computed vibronic spectra, designed to assist in the recognition and assignment of spectral patterns. It provides an intuitive graphical…
To accelerate materials discovery using self-driving labs (SDLs), we present a machine learning pipeline that predicts the electrical conductivity of doped conjugated polymers using rapid, non-destructive optical spectroscopy. Our approach…
Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
The Accurate Particle Tracer (APT) code is designed for large-scale particle simulations on dynamical systems. Based on a large variety of advanced geometric algorithms, APT possesses long-term numerical accuracy and stability, which are…
Spectral datasets obtained at radio frequencies and optical/IR wavelengths are increasing in complexity as new facilities and instruments come online, resulting in an increased need to visualize and quantitatively analyze the velocity…
A radio frequency um-jet plasma source is studied using He/O2 mixture. This um-jet can be used for different applications as a source of chemical active species e.g. oxygen atoms, molecular metastables and ozone. Using absolutely-calibrated…