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Found 119 result(s)
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This site provides up-to-date public access to Robert L. Kurucz data and programs: Vita and bibliography, papers, atoms, molecules, linelists, opacities, grids of model atmospheres, sun, stars, programs, CD-ROMs.
Subject(s)
- Optics, Quantum Optics, Atoms, Molecules, Plasmas
- Physics
- Physical Chemistry of Molecules, Interfaces and Liquids - Spectroscopy, Kinetics
- Chemistry
- Optics, Quantum Optics, Atoms, Molecules, Plasmas
- Optics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
- Natural Sciences
- Physical and Theoretical Chemistry
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This handbook is designed to provide a selection of the most important and frequently used atomic spectroscopic data in an easily accessible format. The compilation includes data for the neutral and singly-ionized atoms of all elements hydrogen through einsteinium (Z = 1-99).
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The World Wide Molecular Matrix (WWMM) is an electronic repository for unpublished chemical data. WWMM is an open collection of information of small molecules. The "Matrix" in WWMM is influenced by William Gibson's vision of a cyberinfrastructure where all knowledge is accessible. The WWMM is an experiment to see how far this can be taken for chemical compounds. Although much of the information for a given compound has been Openly published, very little is available in Open electronic collections. The WWMM is aimed at catalysing this approach for chemistry and the current collection is made available under the Budapest Open Archive Initiative (http://www.budapestopenaccessinitiative.org/read).
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The Innsbruck Dissociative Electron Attachment (DEA) DataBase node holds relative cross sections for dissociative electron attachment processes of the form: AB + e– –> A– + B, where AB is a molecule. It hence supports querying by various identifiers for molecules and atoms, such as chemical names, stoichiometric formulae, InChI (-keys) and CAS registry numbers. These identifiers are searched both in products and reactants of the processes. It then returns XSAMS files describing the processes found including numeric values for the relative cross sections of the processes. Alternatively, cross sections can be exported as plain ASCII files.
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Datanator is an integrated database of genomic and biochemical data designed to help investigators find data about specific molecules and reactions in specific organisms and specific environments for meta-analyses and mechanistic models. Datanator currently includes metabolite concentrations, RNA modifications and half-lives, protein abundances and modifications, and reaction kinetics integrated from several databases and numerous publications. The Datanator website and REST API provide tools for extracting clouds of data about specific molecules and reactions in specific organisms and specific environments, as well as data about similar molecules and reactions in taxonomically similar organisms.
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This facility permits selective searches of some atomic data files compiled by R. L. Kurucz (Harvard-Smithsonian Center for Astrophysics). The data provided are: - vacuum wavelength (in nm) [above 200 nm calculated using Edlen, Metrologia, Vol. 2, No. 2, 1966]- air wavelength (in nm) above 200 nm- log(gf), - E [in cm-1], j, parity, and configuration for the levels (lower, upper), - information regarding the source of the data.
CD-ROM 18 contains the spectrum synthesis programs ATLAS7V, SYNTHE, SPECTRV, ROTATE, BROADEN, PLOTSYN, etc. and sample runs found in directory PROGRAMS; Atomic line data files BELLHEAVY.DAT, BELLLIGHT.DAT, GFIRONLAB.DAT, GULLIVER.DAT, NLTELINES.DAT, GFIRONQ.DAT, obsolete, merged into GFALL, found in directory LINELISTS: Molecular line data files C2AX.ASC, C2BA.ASC, C2DA.ASC, C2EA.ASC, CNAX.ASC, CNBX.ASC, COAX.ASC, COXX.ASC, H2.ASC, HYDRIDES.ASC, SIOAX.ASC, SIOEX.ASC, SIOXX.ASC, found in directory LINELISTS; and my solar flux atlas for test calculations SOLARFLUX.ASC.
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The repository is no longer available. <<<!!!<<< 2018-08-29: no more access to GAPHYOR >>>!!!>>>
Important note:
The database was no longer feeded with data or updated in the years 2005-2007. The financial support of the project had been stopped a few yers ahead that time.
The maintainance of the IT system couldn't be ensured anymore and system was shutdown in 2015.
Please see the other databases in the field.
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FLYCHK provides a capability to generate atomic level populations and charge state distributions for low-Z to mid-Z elements under NLTE conditions.
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This database contains benchmark results for simulation of plasma population kinetics and emission spectra. The data were contributed by the participants of the 3rd Non-LTE Code Comparison Workshop who have unrestricted access to the database.
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PQR is an online database of molecular properties predicted from quantum mechanics with integrated capabilities for molecular visualization and data sharing. ased on the number of molecules, PQR is currently the largest open database of molecular quantum calculations. PQR features interactive high-quality rendering of molecular structures and properties on computers, tablets, and cell phones and allows to efficiently share data via digital object identifiers (DOI) and scannable QR barcodes.
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The repository is no longer available.
<<<!!!<<< 2018-01-18: no more access to AMODS >>>!!!>>>
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An open resource for intermolecular interactions
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<<<!!!<<<This repository is no longer available>>>!!!>>>
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AtomDB is an atomic database useful for X-ray plasma spectral modeling. The current version of AtomDB is primarly used for modeing collisional plasmas, those where hot electrons colliding with astrophysically abundant elements and ions create X-ray emission. However, AtomDB is also useful when modeling absorption by elements and ions or even photoionized plasmas, where X-ray photons (often from a simple power-law source) interacting with elements and ions create complex spectra.
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Hourly "Near-Earth" solar wind magnetic field and plasma data, energetic proton fluxes (>1 to >60 MeV), and geomagnetic and solar activity indices. OMNIWeb is part of "Space Physics Data Facility" (https://www.re3data.org/repository/r3d100010168 ).
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Numerical database of atomic and molecular processes and particle-surface interactions. ALADDIN has formatted data on atomic structure and spectra (energy levels,wave lengths, and transition probabilities); electron and heavy particle collisions with atoms, ions, and molecules (cross sections and/or rate coefficients, including, in most cases, analytic fit to the data); sputtering of surfaces by impact of main plasma constituents and self sputtering; particle reflection from surfaces; thermophysical and thermomechanical properties of beryllium and pyrolytic graphites.
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CHIANTI consists of a critically evaluated set of up-to-date atomic data, together with user-friendly programs written in Interactive Data Language (IDL) and Python to calculate the spectra from astrophysical plasmas.
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The Vienna Atomic Line Database (VALD) is a collection of atomic and molecular transition parameters of astronomical interest. VALD offers tools for selecting subsets of lines for typical astrophysical applications: line identification, preparing for spectroscopic observations, chemical composition and radial velocity measurements, model atmosphere calculations etc.
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The research data repository of the RUB Research Department Plasmas with Complex Interactions provides access to the data associated with the scientific publications of the PIs.
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A database of optical constants of materials
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The ZINC Database contains commercially available compounds for structure based virtual screening. It currently has compounds that can simply be purchased. It is provided in ready-to-dock, 3D formats with molecules represented in biologically relevant forms. It is available in subsets for general screening as well as target-, chemotype- and vendor-focused subsets. ZINC is free for everyone to use and download at the website zinc.docking.org.
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At the heart of the Plasma Data Exchange Project is LXcat (pronounced "elecscat"), an open-access website for collecting, displaying, and downloading electron and ion scattering cross sections, swarm parameters (mobility, diffusion coefficient, etc.), reaction rates, energy distribution functions, etc. and other data required for modeling low temperature plasmas. The available data bases have been contributed by members of the community and are indicated by the contributor's chosen title.
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PSnpBind is a large database of protein–ligand complexes covering a wide range of binding pocket mutations and small molecules’ landscape. This database can be used as a source of data for different types of studies, for example, developing machine learning algorithms to predict protein–ligand affinity or mutation's effect on it which requires an extensive amount of data with a wide coverage of mutation types and small molecules. Also, studies of protein-ligand interactions and conformer orientation changes across different mutated versions of a protein can be established using data from PSnpBind.
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STARK-B is a database of calculated widths and shifts of isolated lines of atoms and ions due to electron and ion collisions. This database is devoted to modeling and spectroscopic diagnostics of stellar atmospheres and envelopes. In addition, it is also devoted to laboratory plasmas, laser equipments and technological plasmas. So, the domain of temperatures and densities covered by the tables is wide and depends on the ionization degree of the considered ion. The temperature can vary from several thousands for neutral atoms to several hundred thousands of Kelvin for highly charged ions. The electron or ion density can vary from 1012 (case of stellar atmospheres) to several 1019cm-3 (some white dwarfs and some laboratory plasmas).
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Chemotion-repository is a repository for the publication, re-use and archiving of research data in the domain of chemistry. It is suitable for molecules, reactions, and associated data. It stores original data in diverse file-formats including standard file types and as well as descriptions, metadata, and ontologies. The repository is open to all researchers worldwide.
- Current projects
- EOSC FAIR-IMPACT
- re3data COREF
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To the extent possible under law,
re3data.org
has waived all copyright and related or neighboring rights to
the database entries of re3data.org.
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Except where otherwise noted, content on this site is licensed under a
Creative Commons Attribution 4.0 International License
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- Cite this service: re3data.org - Registry of Research Data Repositories. https://doi.org/10.17616/R3D last accessed: 2024-04-19
