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atomic and molecular data

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Atomic and molecular data refers to the quantitative information regarding the properties, behaviors, and interactions of atoms and molecules, including energy levels, transition probabilities, and spectral lines. This data is essential for understanding chemical reactions, physical processes, and the fundamental principles of quantum mechanics in various scientific fields.
lightbulbAbout this topic
Atomic and molecular data refers to the quantitative information regarding the properties, behaviors, and interactions of atoms and molecules, including energy levels, transition probabilities, and spectral lines. This data is essential for understanding chemical reactions, physical processes, and the fundamental principles of quantum mechanics in various scientific fields.

Key research themes

1. How can computational frameworks enhance the accuracy and scalability of electronic structure calculations for atomic and molecular systems?

This theme investigates the development and implementation of advanced computational methods and software frameworks to improve the accuracy, scalability, and efficiency of electronic structure calculations. It addresses challenges in handling large molecular systems, excited states, and high-level correlated methods, which are critical for predicting molecular properties and spectroscopic features accurately.

Key finding: The GAMESS program suite has incorporated advanced fragmentation methods (FMO, EFP, EFMO), hybrid MPI/OpenMP parallelism, and GPU acceleration via LibCChem, enabling treatment of very large molecular systems with correlated... Read more
Key finding: TREXIO provides a standardized, efficient, and interoperable file format and API for storing and exchanging quantum chemistry wave function parameters and matrix elements, facilitating reproducible and interoperable... Read more
Key finding: The pyCADMium Python module employs prolate spheroidal coordinate grids to perform accurate quantum embedding and DFT calculations for atoms and diatomic molecules with cylindrical symmetry, providing a flexible environment... Read more

2. How can databases and e-infrastructures facilitate the curation, access, and citation of atomic and molecular data across astrophysical and laboratory applications?

This theme focuses on the design, organization, and interoperability of atomic and molecular databases such as VAMDC, Gaia-ESO Survey data, and specialized databases at Paris Observatory. It highlights standards for data representation, data quality assessment, and the implementation of query and citation infrastructures to ensure traceability, reproducibility, and broad accessibility of crucial atomic and molecular data.

Key finding: VAMDC consortium established an e-science infrastructure interconnecting 30+ atomic and molecular databases via standardized protocols (XSAMS) and registries, enabling simultaneous queries, data interoperability, and... Read more
Key finding: Gaia-ESO Survey developed a homogeneous common line list with carefully curated atomic and molecular data, prioritizing experimental transition probabilities and quality indicators, to unify spectroscopic analyses across... Read more
Key finding: The VAMDC Portal implemented a Query Store and versioned data-timestamping mechanisms conforming to Research Data Alliance recommendations, enabling users to generate persistent queries with associated DOIs for datasets, thus... Read more
Key finding: MOL-D provides accessible, curated photodissociation cross-sections and rate coefficients for diatomic molecules and molecular ions relevant for astrophysical and laboratory plasmas, integrated within SerVO and VAMDC... Read more
Key finding: Paris Observatory established STARK-B, MOLAT, and SESAM databases offering curated Stark broadening parameters and molecular spectroscopic data, integrated into VAMDC with interoperability tools, thereby improving... Read more

3. What methodologies and frameworks enable rigorous uncertainty quantification and benchmarking in theoretical atomic and molecular data for plasma and astrophysical modeling?

This theme explores the approaches for estimating and propagating uncertainties inherent in quantum mechanical calculations of atomic and molecular structure and collisional data. It stresses the importance of uncertainty evaluation as an integral component of theoretical computations to support reliable plasma diagnostic models and spectral analysis.

Key finding: Provides guidelines for routine estimation of model and numerical uncertainties in atomic and molecular structure and scattering calculations, highlighting that model-dependent approximations dominate errors and that... Read more
Key finding: PyNeb enables atomic data assessment by maintaining historical datasets for radiative and collisional rates, facilitating comparison of different sources and quantifying uncertainty impact on plasma diagnostics, thus... Read more
Key finding: Comprehensive benchmarking of computational methods including R-matrix and convergent close-coupling approaches reveal remaining discrepancies and convergence challenges in electron-impact excitation and photoionization data... Read more

All papers in atomic and molecular data

Rotational (de-)excitation of the interstellar species MgC3N+(X1Σ+) with He is investigated. A two-dimensional potential energy surface (2D-PES) for the MgC3N+–He system is calculated at an internuclear MgC3N+ distances frozen at its... more
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... more
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... more
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... more
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... more
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... more
FAIR principles have the intent to act as a guideline for those wishing to enhance the reusability of their data holdings and put specific emphasis on enhancing the ability of machines to automatically find and use the data, in addition... more
In this contribution we report the current stage of the MOLecular Dissociation (MOL-D) database which is a web service within the Serbian virtual observatory (SerVO) and node within Virtual Atomic and Molecular Data Center (VAMDC). MOL-D... more
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... more
We investigated the electron-impact processes involving hydrogen, lithium and sodium molecular cations. Rate coefficients for the dissociative recombination in domains of principal quantum numbers n ≥ 4 and temperatures from 500 K to 10... more
The calculated photodissociation data of some small molecular ions have been reported. The cross-sections and spectral rate coefficients data have been studied using a quantum mechanical method. The plasma parameters, i.e., conditions,... more
Context. Opacities of molecules in exoplanet atmospheres rely on increasingly detailed line-lists for these molecules. The line lists available today contain for many species up to several billions of lines. Computation of the spectral... more
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... more
Ethyl cyanide (CH 3 CH 2 CN) is one of the most abundant complex organic molecules in the interstellar medium firstly detected in OMC-1 and Sgr B2 in 1977 a. The vibrationally excited states are enough populated under ISM conditions and... more
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... more
La <strong>GenOA week </strong>è una settimana di iniziative per riflettere sulla comunicazione scientifica e sulle sfide lanciate dalla Scienza aperta (Open Science) per rendere l'accesso alla Conoscenza aperta (Open... more
Η ανάδυση των διαφορετικών και ποικίλων δεδομένων, η πολυπλοκότητα των υπηρεσιών και οι αρχές της Ανοικτής Επιστήμης επηρέασαν τις μεθόδους και τα εργαλεία διαχείρισης και διάθεσης των ερευνητικών δεδομένων. Επηρέασαν επίσης τα... more
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... more
The International Virtual Observatory Alliance (IVOA) has developed and built, in the last two decades, an ecosystem of distributed resources, interoperable and based upon open shared technological standards. In doing so the IVOA has... more
The European Open Science Cloud (EOSC) is in its early stages, but already some aspects of the EOSC vision are starting to become reality, for example the EOSC portal and the development of metadata catalogues. In the astrophysical domain... more
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... more
In this contribution we present a report on two atomic/molecular databases for collisional and radiative processes, BEAMDB and MolD, which are web services at the Serbian Virtual Observatory (SerVO) and nodes within the Virtual Atomic and... more
Many areas of science today, like atomic and molecular physics, nuclear physics, astrophysics, laboratory plasma research etc., depend on data for ionic, atomic, and molecular collision processes. The purpose of the Special Issue “Atomic... more
This paper aims to contribute to the improvement of documentation and archiving standards (conforming to the FAIR principles) for systematic Mediterranean archaeological field survey. It reports on the initial stages of work by the... more
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... more
A comprehensive set of Guidelines to FAIRify data management and make data reusable is focusing on the topic of common policies. This compact guide offers twenty guidelines to align the efforts of data producers, data archivists and data... more
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... more
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... more
The Virtual Atomic and Molecular Data Centre (, VAMDC) is an European Union funded FP7 project aiming to build a secure, documented, flexible and interoperable e-science environment-based interface to existing atomic and molecular data.... more
In this contribution we report the current stage of the MOLecular Dissociation (MOL-D) database which is a web service within the Serbian virtual observatory (SerVO) and node within Virtual Atomic and Molecular Data Center (VAMDC). MOL-D... more
We review the newly established project of Serbian Virtual Observatory. In the last few years Virtual Observatories are becoming a new concept in the world of astronomy. The main aim of Virtual Observatories is to make accessible... more
The Virtual Atomic and Molecular Data Centre (, VAMDC) is an European Union funded FP7 project aiming to build a secure, documented, flexible and interoperable e-science environment-based interface to existing atomic and molecular data.... more
Virtual Atomic and Molecular Data Center (VAMDC) is an European FP7 project with aims to build a flexible and interoperable e-science environment based interface to the existing Atomic and Molecular data. The VAMDC will be built upon the... more
The European Open Science Cloud (EOSC) is in its early stages, but already some aspects of the EOSC vision are starting to become reality, for example the EOSC portal and the development of metadata catalogues. In the astrophysical domain... more
by hamid reza and 
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This paper shows that the MDA framework can be helpful for designing and implementing FAIR principles. We reached this conclusion based on a focus group interview with six experts, during which we focused on the three MDA components:... more
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... more
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... more
Based on our input to the Data Management Workshop, held during the Austrian Citizen Science Conference 2019 in Obergurgl, we provide a comparative perspective on the open data and data management requirements in the European Union’s... more
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... more
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... more
We review the newly established project of Serbian Virtual Observatory. In the last few years Virtual Observatories are becoming a new concept in the world of astronomy. The main aim of Virtual Observatories is to make accessible... more
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... more
In this paper we provide a comparative perspective on the open data and data management requirements in the European Union's Horizon 2020 programme and those of a national funder, the Austrian FWF. We consider that such a comparative... more
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