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OntoPESScan: An Ontology for Potential Energy Surface Scans

[Image: see text] In this work, a new OntoPESScan ontology is developed for the semantic representation of one-dimensional potential energy surface (PES) scans, a central concept in computational chemistry. This ontology is developed in line with knowledge graph principles and The World Avatar (TWA)...

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Detalles Bibliográficos
Autores principales:	Menon, Angiras, Pascazio, Laura, Nurkowski, Daniel, Farazi, Feroz, Mosbach, Sebastian, Akroyd, Jethro, Kraft, Markus
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850739/ https://www.ncbi.nlm.nih.gov/pubmed/36687109 http://dx.doi.org/10.1021/acsomega.2c06948

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