Ing the metadata to b2find and making it available

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

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