Skip to content

Cross-Domain References

Recommendations on reporting, data, metadata, and reproducibility. The collection is non-exhaustive. Do you know a work that should be listed here? See suggest a link.

Cross-domain consensus protocols

Title Year Reference
Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures 2020 Khenkin et al.
Consensus stability testing protocols for organic photovoltaic materials and devices (the original ISOS protocols) 2011 Reese et al.

Data, metadata, FAIR and open science

Title Year Reference
Proposal NFDI4Chem 2025–2030 In the National Research Data Infrastructure (NFDI) – Our Vision: All Chemists Publish FAIR Data (MIChI minimum information) 2025 Steinbeck et al.
The economic impact of open science: a scoping review 2025 Tsipouri et al.
Digital Standards: A Path to Sustainable and Interoperable Chemical Data Exchange 2024 Mustafa et al.
Shared metadata for data-centric materials science 2023 Ghiringhelli et al.
Ten simple rules for starting FAIR discussions in your community 2023 Belliard et al.
Navigating the minefield of battery literature 2022 Xu
Introducing the FAIR Principles for research software (FAIR4RS) 2022 Barker et al.
The role of metadata in reproducible computational research 2021 Leipzig et al.
AiiDA 1.0, a Scalable Computational Infrastructure for Automated Reproducible Workflows and Data Provenance 2020 Huber et al.
FAIRsharing as a community approach to standards, repositories and policies 2019 Sansone et al.
Metadata management for scientific databases 2019 Pinoli et al.
Turning FAIR into Reality: Final Report and Action Plan from the European Commission Expert Group on FAIR Data (EC expert-group action plan) 2018 Collins et al.
Cost-Benefit Analysis for FAIR Research Data: Cost of Not Having FAIR Research Data 2018 PwC EU Services
The IUPAC Gold Book: An Exemplar for IUPAC Asset Digitization 2017 Chalk & McEwen
Cloudy, increasingly FAIR; revisiting the FAIR Data guiding principles for the European Open Science Cloud 2017 Mons et al.
The FAIR Guiding Principles for scientific data management and stewardship 2016 Wilkinson et al.
Science friction: Data, metadata, and collaboration 2011 Edwards et al.
Metadata Standards: What, Who and Why 2001 Duval

General reproducibility, verification and research software

Title Year Reference
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows 2024 Bosoni et al.
Introducing the FAIR Principles for research software (FAIR4RS) 2022 Barker et al.
The role of metadata in reproducible computational research 2021 Leipzig et al.
AiiDA 1.0, a Scalable Computational Infrastructure for Automated Reproducible Workflows and Data Provenance 2020 Huber et al.
Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0] 2018 Grossfield et al.
Reproducibility in density functional theory calculations of solids (the Δ-test, 69 authors, 15 codes) 2016 Lejaeghere et al.
1,500 scientists lift the lid on reproducibility 2016 Baker
Ten Simple Rules for Reproducible Computational Research 2013 Sandve et al.