An ontology and semantic web service for quantum chemistry calculations

• 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: Article
• Language: English
• Published: 2021
• Subjects: Engineering::Chemical engineering; Theoretical Calculations; Quantum Mechanics
• Online Access: https://hdl.handle.net/10356/152277
• Institution: Nanyang Technological University

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...