The Experts below are selected from a list of 51372 Experts worldwide ranked by ideXlab platform
Markus Kraft - One of the best experts on this subject based on the ideXlab platform.
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an ontology and semantic web service for Quantum Chemistry calculations
Journal of Chemical Information and Modeling, 2019Co-Authors: Nenad Krdzavac, Sebastian Mosbach, Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Jacob W Martin, Angiras Menon, Markus KraftAbstract: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.
Lucas Visscher - One of the best experts on this subject based on the ideXlab platform.
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QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry.
Journal of Chemical Information and Modeling, 2019Co-Authors: Felipe Zapata, Christoph R. Jacob, Lars Ridder, Johan Hidding, Ivan Infante, Lucas VisscherAbstract:We present the QMflows Python package for Quantum Chemistry workflow automatization. QMflows allows users to write complex workflows in terms of simple Python scripts. It supports the development of interoperable workflows involving multiple Quantum Chemistry codes and executes them efficiently on large scale parallel computers. This open source library provides standardized interfaces to a number of Quantum Chemistry packages and can be easily extended to accommodate additional codes. QMflows features are described and illustrated with a number of representative applications.
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PyADF — A scripting framework for multiscale Quantum Chemistry
Journal of Computational Chemistry, 2011Co-Authors: Christoph R. Jacob, S. Maya Beyhan, Rosa E. Bulo, André Severo Pereira Gomes, Andreas W. Götz, Karin Kiewisch, Jetze Sikkema, Lucas VisscherAbstract:Applications of Quantum Chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other. Consequently, there is a need to automate such workflows. For this purpose we have developed PYADF, a scripting framework for Quantum Chemistry. PYADF handles all steps necessary in a typical workflow in Quantum Chemistry and is easily extensible due to its object-oriented implementation in the Python programming language. We give an overview of the capabilities of PYADF and illustrate its usefulness in Quantum-chemical multiscale simulations with a number of examples taken from recent applications.
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PyADF -- A scripting framework for multiscale Quantum Chemistry
Journal of Computational Chemistry, 2011Co-Authors: Christoph Jacob, S. Maya Beyhan, Rosa E. Bulo, Karin Kiewisch, Jetze Sikkema, André Severo Pereira Gomes, Andreas Götz, Lucas VisscherAbstract:Applications of Quantum Chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other. Consequently, there is a need to automate such workflows. For this purpose we have developed PyAdf, a scripting framework for Quantum Chemistry. PyAdf handles all steps necessary in a typical workflow in Quantum Chemistry and is easily extensible due to its object-oriented implementation in the Python programming language. We give an overview of the capabilities of PyAdf and illustrate its usefulness in Quantum-chemical multiscale simulations with a number of examples taken from recent applications.
Nenad Krdzavac - One of the best experts on this subject based on the ideXlab platform.
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an ontology and semantic web service for Quantum Chemistry calculations
Journal of Chemical Information and Modeling, 2019Co-Authors: Nenad Krdzavac, Sebastian Mosbach, Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Jacob W Martin, Angiras Menon, Markus KraftAbstract: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.
Sebastian Mosbach - One of the best experts on this subject based on the ideXlab platform.
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an ontology and semantic web service for Quantum Chemistry calculations
Journal of Chemical Information and Modeling, 2019Co-Authors: Nenad Krdzavac, Sebastian Mosbach, Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Jacob W Martin, Angiras Menon, Markus KraftAbstract: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.
Daniel Nurkowski - One of the best experts on this subject based on the ideXlab platform.
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an ontology and semantic web service for Quantum Chemistry calculations
Journal of Chemical Information and Modeling, 2019Co-Authors: Nenad Krdzavac, Sebastian Mosbach, Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Jacob W Martin, Angiras Menon, Markus KraftAbstract: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.
