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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)...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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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 |