An ontology and semantic web service for quantum chemistry calculations

An ontology and semantic web service for quantum chemistry calculations

The purpose of this article is to present an ontology, termed OntoCompChem, for quantum chemistry calculations as performed by the Gaussian quantum chemistry software, as well as a semantic web service named MolHub. The OntoCompChem ontology has been developed based on the semantics of concepts spec...

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Bibliographic Details
Main Authors: Krdzavac, Nenad, Mosbach, Sebastian, Nurkowski, Daniel, Buerger, Philipp, Akroyd, Jethro, Martin, Jacob, Menon, Angiras, Kraft, Markus
Other Authors: School of Chemical and Biomedical Engineering
Format: Journal Article
Language:English
Published: 2021
Subjects:
Engineering::Chemical engineering
Theoretical Calculations
Quantum Mechanics
Online Access:https://hdl.handle.net/10356/152277

Internet

https://hdl.handle.net/10356/152277

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