URI*
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http://theworldavatar.com/ontology/ontocompchem/ontocompchem.owl
http://theworldavatar.com/ontology/ontocompchem/ontocompchem.owl
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Contact*
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Mat Portal Admin (admin@nodomain.org)
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Object creation date property
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http://purl.org/dc/elements/1.1/created
http://purl.org/dc/elements/1.1/created
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Submission date
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February 16, 2026
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Deprecated
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false
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Description*
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OntoCompChem is an ontology for representing quantum-chemistry calculations, including computation objective, software, level of theory, charge/spin settings, and resulting properties such as converged energies, frontier orbitals, optimized geometries, and vibrational outputs. It is used to make computational chemistry results interoperable and queryable in knowledge-graph workflows.
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Subject
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https://data.stage.matportal.org/categories/CATALYSIS
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https://data.stage.matportal.org/categories/CHEMISTRY
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https://data.stage.matportal.org/categories/NFDI4CAT
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License
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Representation language*
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OWL
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Object modification date property
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http://purl.org/dc/elements/1.1/modified
http://purl.org/dc/elements/1.1/modified
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Notes
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An ontology defined for representing computational calculations of species.
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Creation date*
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February 8, 2026
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Status*
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production
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URI Lookup Endpoint
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https://stage.matportal.org/search?ontologies=ONTOCOMPCHEM&require_exact_match=true&q=
search?ontologies=ONTOCOMPCHEM&require_exact_match=true&q=
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Imports
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http://www.daml.org/2003/01/periodictable/PeriodicTable
http://www.daml.org/2003/01/periodictable/PeriodicTable
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Version information
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1
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