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This report presents a synthesis of the progress of FAIRness for the atmospheric subdomain in the project with links to relevant documents. Furthermore, the report provides a strategy for the future development of the atmospheric subdomain and common recommendations to consolidate the atmospheric subdomain contribution beyond the ENVRI-FAIR project.

This report presents the implementation of the FAIR principles across the atmospheric subdomain over the ENVRI-FAIR project period. The report starts with the introduction and background for the baseline for the FAIR implementation of the atmospheric subdomain. Subsequently, the progress, achievements, and status of FAIRness within the atmospheric subdomain is described in 2 levels. Section 2.1 documents the progress and FAIRness in accordance with the implementation plan, whereas section 2.2 reports a summary and assessment of the FAIR implementation Profile (FIP), including FAIR convergence within the atmospheric subdomain. A section comparing the atmospheric sub-domain with all the environmental domain is also included. The final section 3 gives a summary of the main achievements for the atmospheric subdomain and highlights what can be done now compared to the start of the work in 2019.

This Deliverable provides an overview of the ongoing data FAIRness implementation within the Biodiversity and Ecosystem subdomain, also in relation to the overall ENVRI FAIR project developments. Considering the central role assumed by the WP5 Task Forces within the project, the current compliance of the subdomain RIs with Task Forces recommendations has been analysed, through a specific questionnaire administered to all subdomain RIs. Considering this survey results, single RI roadmaps are presented to fill the current gaps. A particular focus is finally reserved to the ongoing subdomain use cases, which are considered a key step in developing interoperability within the subdomain.

This deliverable provides the “The FAIRness of SIOS” and refers to the status of the implementation in relation to the updated, 2nd version of the implementation plan from September 2021. This includes the implementation of services for meta data and data access including machine-to-machine interfaces within the ENVRI hub, and outside, utilising e.g., vocabulary and ontology specifications. It summarizes the FAIR implementation plan, the progress on FAIRness and the remaining tasks for SIOS. The main achievements are listed and an outlook on the next 5 years is given.

This report presents the portfolio of Atmospheric subdomain added-value products which have been developed for the ENVRI-FAIR catalogue of services.

The report presents the portfolio of Atmospheric subdomain web-processing services which have been developed for the ENVRI-FAIR catalogue of services.

This Deliverable provides an overview of the ongoing data FAIRness implementation within the Biodiversity and Ecosystem subdomain, also in relation to the overall ENVRI FAIR project developments. Considering the central role assumed by the WP5 Task Forces within the project, the current compliance of the subdomain RIs with Task Forces recommendations has been analyzed, through a specific questionnaire administered to all subdomain RIs. In light of this survey results, single RI roadmaps are presented to fill the current gaps. A particular focus is finally reserved to the ongoing subdomain use cases, which are considered a key step in developing interoperability within the subdomain.

The RIs of the ENVRI atmospheric subdomain have conducted a comprehensive analysis of the FAIRness of their data management. The identified gaps considered most important from a user perspective concern the following FAIRness functions: • Findable: globally unique identifier; indexed in searchable resource. • Accessible: (meta)data retrievable by standardised protocol • Interoperable: common vocabulary • Re-usable: established license, documented provenance, (meta)data meets community standards. The tasks for implementing these functions were grouped by the following criteria: 1. Importance of the function for the user 2. Maturity of the function in the RI 3. Accordingly, the tasks were grouped into 3 categories: 4. Immediate implementation: the function implemented is highly important for the user, the implementation plan is consolidated. 5. Immediate implementation planning: the function implemented is highly important for the user, the implementation plan needs to be refined, know-how at the RIs needs to be established. Task for second half of project: the function implemented is considered important, but implementation can be postponed to allow focussed work on the highly important FAIRness functions.

This document is the Deliverable 8.1 of the ENVRI-FAIR EU project conducted by the ESFRI Cluster of Environmental Research Infrastructures (ENVRI). Here, a first self-FAIRness assessment was done by the five Atmospheric RIs of the ENVRI-FAIR subdomain work package (WP) 8, comprising ACTRIS, IAGOS, ICOS-Atmosphere, EISCAT-3D and EISCAT. It used a questionnaire based on the 15 concepts of FAIRness described in Wilkinson et al. (2016). The assessment shows that all of these RIs find room for improvement in all four of the FAIR domains: Findability, Accessibility, Interoperability, Reusability. After a thorough gap analysis, the WP8 as a whole could identify a common plan for a number of concrete developments where action could start immediately. These actions are further detailed in ENVRI-FAIR MS35 and an actual implementation plan is currently being drafted under task Task 8.3 of the project (Define atmospheric RI technological implementation plan and common procedures). Furthermore, two topics that were found to be especially challenging are introduced in the last section of the document. These deal with: the use of semantic web, ontology and vocabularies and exhaustive provenance.

The structure and electronic properties of carbon-based nanostructures obtained by metal surface assisted synthesis is highly dependent on the nature of the precursor molecule. Here, we report on a combined scanning tunneling microscopy, soft X-ray spectroscopy and density functional theory investigation on the surface assisted polymerization of Br-corannulene at Ag(110) and on the possibility of building a mesh of ?-conjugated polymers starting from buckyball shaped molecules. Indeed, the corannulene units form one-molecule-wide ribbons in which the natural concavity of the precursor molecule is maintained. These C-based nanostructures are corrugated and merge into a covalent network on the surface.

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self-consistent-field, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms. © 2013 John Wiley & Sons, Ltd. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, (CC BY-NC-ND 3.0)

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational selfconsistent-field, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantummechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms. Fil: Aidas, Kestudis. Vilnius University; Lituania Fil: Angeli, Celestino. Universita Di Ferrara; Italia Fil: Bak, Keld L.. University Aarhus; Dinamarca Fil: Bakken, Vebjørn. University Of Oslo; Noruega Fil: Bast, Radovan. KTH Royal Institute of Techology; Suecia Fil: Boman, Linus. EMGS ASA; Noruega Fil: Chistiansen, Ove. Universita Di Ferrara; Italia Fil: Coriani, Sonia. Universita Degli Studi Di Trieste; Italia Fil: Dahle, Pål. Norwegian Computer Center; Noruega Fil: Dalskov, Eric K.. Systematic; Dinamarca Fil: Ekström, Ulf. University Of Oslo; Noruega Fil: Enevoldsen, Thomas. University of Southern Denmark; Dinamarca Fil: Eriksen, Janus J.. University Aarhus; Dinamarca Fil: Ettenhuber, Patrick. University Aarhus; Dinamarca Fil: Fernández, Berta. Universidad de Santiago de Compostela; España Fil: Ferrighi, Lara. University of Norway; Noruega Fil: Fliegl, Heike. University Of Oslo; Noruega Fil: Frediani, Luca. University of Norway; Noruega Fil: Hald, Kasper. Danske Bank; Dinamarca Fil: Kalkier, Asger. CSC Scandihealth; Dinamarca Fil: Hättig, Chistof. Ruhr-universität Bochum; Alemania Fil: Heiberg, Hanne. Norwegian Meterological Institute; Noruega Fil: Helgaker, Trygve. University Of Oslo; Noruega Fil: Hennum, Alf Christian. Norwegian Defence Research Establishment; Noruega Fil: Hettema, Hinne. The University Of Auckland; Nueva Zelanda Fil: Hjertenæs, Eirik. Norwegian University of Science and Technology; Noruega Fil: Høst, Stinne. University Aarhus; Dinamarca Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self-consistent-field, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms., Wiley Interdisciplinary Reviews. Computational Molecular Science, 4 (3), ISSN:1759-0876, ISSN:1759-0884