2 results
Now showing1 - 2 of 2
- Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Concepts for a Semantically Accessible Materials Data Space: Overview over Specific Implementations in Materials ScienceThis article describes advancements in the ongoing digital transformation in materials science and engineering. It is driven by domain-specific successes and the development of specialized digital data spaces. There is an evident and increasing need for standardization across various subdomains to support science data exchange across entities. The MaterialDigital Initiative, funded by the German Federal Ministry of Education and Research, takes on a key role in this context, fostering collaborative efforts to establish a unified materials data space. The implementation of digital workflows and Semantic Web technologies, such as ontologies and knowledge graphs, facilitates the semantic integration of heterogeneous data and tools at multiple scales. Central to this effort is the prototyping of a knowledge graph that employs application ontologies tailored to specific data domains, thereby enhancing semantic interoperability. The collaborative approach of the Initiative's community provides significant support infrastructure for understanding and implementing standardized data structures, enhancing the efficiency of data-driven processes in materials development and discovery. Insights and methodologies developed via the MaterialDigital Initiative emphasize the transformative potential of ontology-based approaches in materials science, paving the way toward simplified integration into a unified, consolidated data space of high value.Publicationtype: Journal Article44 28 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: without files , An S-Oxygenated [NiFe] Complex Modelling Sulfenate Intermediates of an O₂-Tolerant Hydrogenase(2017-01-12); ; ; ; To understand the molecular details of O2-tolerant hydrogen cycling by a soluble NAD+-reducing [NiFe] hydrogenase, we herein present the first bioinspired heterobimetallic S-oxygenated [NiFe] complex as a structural and vibrational spectroscopic model for the oxygen-inhibited [NiFe] active site. This compound and its non-S-oxygenated congener were fully characterized, and their electronic structures were elucidated in a combined experimental and theoretical study with emphasis on the bridging sulfenato moiety. Based on the vibrational spectroscopic properties of these complexes, we also propose novel strategies for exploring S-oxygenated intermediates in hydrogenases and similar enzymes.Publicationtype: Journal Article185