ing the metadata to B2FIND and making it available beyond the closer

Ing the metadata to b2find and making it available

This preview shows page 200 - 202 out of 219 pages.

ing the metadata to B2FIND and making it available beyond the closer computational chemistry community. By representation through an XML-based markup language, individual tasks along such community workflows are decoupled from actual imple- mentations, e.g., specific software packages while maintaining the actual purpose of the respective task. For example, the geometry optimization of a given mole- cule can be accomplished with numerous tools, while the final confirmation should be sufficiently comparable among all implementations. A meta description of such tasks supports the reproducibility and sustainability of scientific protocols in the best possible way. The discussed researchers’ access procedures will allow wider, simplified, and more efficient access to European, national and regional facilities and resources to conduct their research irrespective of the location where they are. This RI will be an open architecture that will serve as transparent basis for future scientific develop- ments inside and outside chemistry. This open architecture will enable connecting further research facilities and resources to extend the outreach outside the project consortium by allowing access to researchers not involved in the project. To fur- ther improve research a uniform and standardized data management to handle data ranging from experimental to simulation data will be provided. Moreover, the con- sistent annotation with provenance and metadata information ensures reusability and reproducibility of scientific results, improving trust into their reliability. This data management solution will allow sharing of information and knowledge between the chemistry and other communities such as Climate and Energy community and between academia and industry. 5.5.2 Multidisciplinarity, Societal Challenges, Impact and Dissemination Important indicators of openness of a project are multidisciplinarity and societal challenges. As to multidisciplinarity, an important theme is the Energy and Cli- mate (with items like energy efficiency and low-carbon energy, which are directly
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5.5 The Innovativity of the Open Science Design 189 linked to the subject of the book) that has also a key role in targeting also soci- etal needs. In particular joint multidisciplinary research on chemical processes is important in use-case 1 (investigating energetic molecules of potential interest in energy storage/release) and use-case 6 (developing more efficient, cleaner and fuel flexible combustion devices/processes for distributed energy production addressing requirements of the Energy Trilemma (security, equity and sustainability of energy production systems); reducing environmental and health impact of alternative and fossil combustion systems). The same applies to joint multidisciplinary research on Energy efficiency in use-case 2 (studying the photochemistry and reactivity of ener- getic materials, the laser manipulation of materials, the dynamics, stereo-dynamics and quantum control of elementary chemical processes), use-case 3 (development
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  • Fall '19
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