An Ontology and Semantic Web Service for Quantum Chemistry Calculations
| Autor: | Nenad Krdzavac, Daniel Nurkowski, Sebastian Mosbach, Jacob W. Martin, Markus Kraft, Jethro Akroyd, Philipp Buerger, Angiras Menon |
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| Přispěvatelé: | Kraft, Markus [0000-0002-4293-8924], Apollo - University of Cambridge Repository, School of Chemical and Biomedical Engineering, Cambridge Centre for Advanced Research and Education in Singapore (CARES) |
| Rok vydání: | 2019 |
| Předmět: |
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Molecular Chemical Phenomena Computer science General Chemical Engineering Gaussian Library and Information Sciences Ontology (information science) computer.software_genre Semantics 01 natural sciences Chemical Markup Language symbols.namesake Terminology as Topic 0103 physical sciences Formal language Quantum Mechanics Internet Molecular Structure 010304 chemical physics Programming language Theoretical Calculations Chemical engineering [Engineering] General Chemistry computer.file_format Semantic interoperability Propositional calculus Expert system 0104 chemical sciences Computer Science Applications 010404 medicinal & biomolecular chemistry symbols Thermodynamics computer Software |
| Zdroj: | Journal of Chemical Information and Modeling. 59:3154-3165 |
| ISSN: | 1549-960X 1549-9596 |
| Popis: | 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 specified in the CompChem convention of Chemical Markup Language (CML) and by extending the Gainesville Core (GNVC) ontology. MolHub is developed in order to establish semantic interoperability between different tools used in quantum chemistry and thermochemistry calculations, and as such is integrated into the J-Park Simulator (JPS)-a multidomain interactive simulation platform and expert system. It uses the OntoCompChem ontology and implements a formal language based on propositional logic as a part of its query engine, which verifies satisfiability through reasoning. This paper also presents a NASA polynomial use-case scenario to demonstrate semantic interoperability between Gaussian and a tool for thermodynamic data calculations within MolHub. National Research Foundation (NRF) Accepted version This project is supported by the National Research Foundation (NRF), Prime Minister’s Office, Singapore, under its Campus for Research Excellence and Technological Enterprise (CREATE) programme. M.K. acknowledges the support of the Alexander von Humboldt Foundation. |
| Databáze: | OpenAIRE |
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