Results of our collaboration with researchers from University of Cambridge, CARES and Nanyang Technological University in Singapore on linked data, ontology engineering and quantum calculations have been published.

In this research, a framework has been built to link the chemical species in reaction mechanisms and quantum calculations. Existing ontologies (e.g. Ontokin) have been extended to represent species interconnections and provenance, and a new ontology named OntoSpecies has been created to uniquely represent chemical species within the knowledge based developed.

Access the paper from here.


Results from the research have also been presented at EMMC ASBL eSSENCE e-meeting on June 8, 2020 covering CMCL’s contributions to H2020 project SimDOME.