Atomic-level lifetimes span a wide range, from attoseconds to years, relating to transition energy, multipole order, atomic core charge, relativistic effects, perturbation of atomic symmetries by external fields, and so on. Some parameters permit the...
Over the last 25 years, the atomic standard reference databases and online tools developed at the National Institute of Standards and Technology (NIST) have provided users around the world with the highest-quality data on various atomic parameters (e...
In the context of atomic data computations for astrophysical applications, we review four different types of databases we have implemented for data dissemination: a database for nebular modeling; TIPTOPbase; OPserver; and AtomPy. The database for neb...
We describe the atomic database of the xstar spectral modeling code, summarizing the systematic upgrades carried out in the past twenty years to enable the modeling of K-lines from chemical elements with atomic number
MetAMDB is an open-source metabolic atom mapping database, providing atom mappings for around 43,000 metabolic reactions. Each atom mapping can be inspected and downloaded either as an RXN file or as a graphic in SVG format. In addition, MetAMDB offe...
The NIFS (National Institute for Fusion Science) Atom and Molecular Database, which has been available online since 1997, is a numerical atomic and molecular database of collision processes that is important for fusion research. This database provide...
This paper is intended to give a comprehensive overview of the current status and developments of the Paris Observatory STARK-B, MOLAT and SESAM databases which can be interrogated thanks to interoperability tools. The STARK-B database provides shift...
Metabolic flux analysis requires both a reliable metabolic model and reliable metabolic profiles in characterizing metabolic reprogramming. Advances in analytic methodologies enable production of high-quality metabolomics datasets capturing isotopic...
The Atomic and Molecular Data Unit of the International Atomic Energy Agency has developed a new database, CollisionDB, to provide an open, free, robust and long-term repository of data on plasma collisional processes. The database contains data on c...
The main purpose of the Database on Rare Earths At Mons University (DREAM) is to provide the scientific community with updated spectroscopic parameters related to lanthanide atoms (Z = 57–71) in their lowest ionization stages. The radiative parameter...
Background: BRASS (Belgian Repository of Fundamental Atomic Data and Stellar Spectra) is an international networking project for the development of a new public database providing accurate fundamental atomic data of vital importance for stellar spect...
The Atomic Line List is an online database of wavelengths and transition probabilities of atomic lines. It is primarily set up as a tool to help identify unknown spectral features. This paper briefly describes the web interface, how the line list is...
Vienna Atomic Line Database (VALD) contains data on atomic and molecular energy levels and parameters of spectral lines required for stellar spectra analysis. Hundreds of millions of lines for fine spectral synthesis and for opacity calculations are...
We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors). For each compound, we provide the General Amber Force Field p...
Atomic and molecular data are required to conduct the detailed calculations of microphysical processes performed by cloudy to predict the spectra of a theoretical model. cloudy now utilizes three atomic and molecular databases, one of which is CHIANT...
This paper presents an overview of the current status of the Virtual Atomic and Molecular Data Centre (VAMDC) e-infrastructure, including the current status of the VAMDC-connected (or to be connected) databases, updates on the latest technological de...
PyNeb is a Python package widely used to model emission lines in gaseous nebulae. We take advantage of its object-oriented architecture, class methods, and historical atomic database to structure a practical environment for atomic data assessment. Ou...
The online atomic database of NORAD-Atomic-Data, where NORAD stands for Nahar OSU Radiative, is part of the data sources of the two international collaborations of the Opacity Project (OP) and the Iron Project (IP). It contains large sets of paramete...
VAMDC bridged the gap between atomic and molecular (A&M) producers and users through providing an interoperable e-infrastructure connecting A&M databases, as well as tools to extract and manipulate those data. The current paper highlights the...
Simultaneous analysis of the C
The National Institute for Fusion Science (NIFS) has compiled and developed atomic and molecular numerical databases for various collision processes and makes it accessible from the internet to the public. The database contains numerical data of cros...
We report recent enhancements to the online atomic database at the Ohio State University, NORAD-Atomic-Data, that provide various parameters for radiative and collisional atomic processes dominant in astrophysical plasma. NORAD stands for Nahar Osu R...
The emission of [O I] lines in the coma of Comet 67P/Churyumov-Gerasimenko during the Rosetta mission have been explained by electron impact dissociation of water rather than the process of photodissociation. This is the direct evidence for the role...
CHIANTI is an atomic database and software package for modeling emission lines and continua from hot astrophysical plasmas. It is freely available to all researchers and has been widely used in the Heliophysics and Astrophysics communities for almost...
The AtomDB project provides models of X-ray and extreme ultraviolet emitting astrophysical spectra for optically thin, hot plasma. We present the new software package, PyAtomDB, which now underpins the entire project, providing access to the underlyi...
The accurate and exhaustive description of the conformational ensemble sampled by small molecules in solution, possibly at different physiological conditions, is of primary interest in many fields of medicinal chemistry and computational biology. Rec...
Metabolic models have been proven to be useful tools in system biology and have been successfully applied to various research fields in a wide range of organisms. A relatively complete metabolic network is a prerequisite for deriving reliable metabol...
Radiopharmaceuticals are currently a key tool in cancer diagnosis and therapy. Metal-based radiopharmaceuticals are characterized by a radiometal–chelator moiety linked to a bio-vector that binds the biological target (e.g., a protein overexpre...
The Leiden Atomic and Molecular Database (LAMDA) collects spectroscopic information and collisional rate coefficients for molecules, atoms, and ions of astrophysical and astrochemical interest. We describe the developments of the database since its i...
A major challenge to integrating public metabolic resources is the use of different nomenclatures by individual databases. This paper presents md_harmonize, an open-source Python package for harmonizing compounds and metabolic reactions across variou...
In this paper, a general and effective strategy was first developed to maintain the CALPHAD atomic mobility database of multicomponent systems, based on the pragmatic numerical method and freely accessible HitDIC software, and then applied to update...
The present article describes a complete reanalysis of all published data on observed spectral lines and energy levels of the first three spectra of actinium (Ac I–III). In Ac I, three previously determined energy levels have been rejected, 12...
The prediction of drug metabolism is attracting great interest for the possibility of discarding molecules with unfavorable ADME/Tox profile at the early stage of the drug discovery process. In this context, artificial intelligence methods can genera...
Three-times ionized xenon Xe IV spectrum in the 1070–6400 Å region was analyzed using a pulsed discharge light source. A set of 163 transitions was classified for the first time, and 36 new energy levels belonging to the 5s25p26d and 5s25...
Orthogonal operators can successfully be used to calculate eigenvalues and eigenvector compositions in complex spectra. Orthogonality ensures least correlation between the operators and thereby more stability in the fit, even for small interactions....
Results presented in this paper show a regular behaviour of Stark widths within the studied spectral series of potassium isoelectronic sequence. These regularities have been found and verified on the basis of the existing theoretical and experimental...
Elementary processes in astrophysical environments traditionally attract researchers’ attention. We present the data needed for the inclusion of the specific atomic collisional processes in the investigation of the optical and kinetic propertie...
The Belgian repository of fundamental atomic data and stellar spectra (BRASS) aims to provide the largest systematic and homogeneous quality assessment to-date of input atomic data required for stellar spectral synthesis. In addition to quality-asses...
We use the PyNeb 1.1.16 Python package to evaluate the atomic datasets available for the spectral modeling of [Fe ii] and [Fe iii], which list level energies, A-values, and effective collision strengths. Most datasets are reconstructed from the sourc...
Diffusion-controlled processes play a critical role in the heat treatment and microstructural homogenization of β-titanium alloys containing multiple β-stabilizing elements. Adding β-phase stabilizing elements like Cr and Nb to titaniu...
In this contribution we present a progress report on two atomic and molecular databases, BEAMDB and MolD, which are web services at the Serbian virtual observatory (SerVO) and nodes within the Virtual Atomic and Molecular Data Center (VAMDC). The Bel...
The BASECOL database has been created and scientifically enriched since 2004. It contains collisional excitation rate coefficients of molecules for application to the interstellar medium and to cometary atmospheres. Recently, major technical updates...
The identification of atomic vacancy defects in graphene is an important and challenging issue, which involves inhomogeneous spatial randomness and requires high experimental conditions. In this paper, the fingerprints of resonant frequency for atomi...
Oxygen impurity transport in the typical discharges of the Aditya tokamak was investigated using emissivity radial profile of emissivity of the spectral line (2p3p 3D3–2p3d 3F4) at 650.024 nm from the Be-like oxygen ion. This O4+ spectral line...
Many macromolecules, namely proteins, show functional substructures or epitopes defined by characteristic spatial arrangements of groups of specific atoms or residues. The identification of such substructures in a set of macromolecular 3D-structures...
The nitrogen bond in chemical systems occurs when there is evidence of a net attractive interaction between the electrophilic region associated with a covalently or coordinately bound nitrogen atom in a molecular entity and a nucleophile in another,...
Knowledge-based NMR spectral prediction relies on the correlations between substructures and sub-spectra. To extract the correlations, a systematic substructure measurement has been developed to classify substructures according to their chemical shif...
A stibium bond, i.e., a non-covalent interaction formed by covalently or coordinately bound antimony, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region associated with an antimony atom...
In this manuscript, we combined ab initio calculations (RI-MP2/def2-TZVPD level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the influence of aromatic substitution in charge-assisted multivalent halogen bonding comple...
In this paper, a hybrid neural network (HNN) that combines a convolutional neural network (CNN) and long short-term memory neural network (LSTM) is proposed to extract the high-level characteristics of materials for critical temperature (Tc) predicti...
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