appears_in: []
contributor:
  email: cthoyt@gmail.com
  github: cthoyt
  name: Charles Tapley Hoyt
  orcid: 0000-0003-4423-4370
depends_on: []
deprecated: false
description: Linked-data framework for connecting species in chemical kinetic reaction
  mechanisms with quantum calculations. A mechanism can be constructed from thermodynamic,
  reaction rate, and transport data that has been obtained either experimentally,
  computationally, or by a combination of both. In order to implement this approach,
  two existing ontologies, namely OntoKin, for representing chemical kinetic reaction
  mechanisms, and OntoCompChem, for representing quantum chemistry calculations, are
  extended. (from https://nfdi4cat.org/services/ontologie-sammlung/)
download_owl: http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl
homepage: https://como.ceb.cam.ac.uk/preprints/223/
keywords:
- ontology
mappings: {}
name: Computational Chemistry Ontology
no_own_terms: true
preferred_prefix: worldavatar.compchem
prefix: worldavatar.compchem
providers: []
publications: []
synonyms: []
