OntoPESScan: an ontology for potential energy surface scans

OntoPESScan: an ontology for potential energy surface scans

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) project. OntoPESS...

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Bibliographic Details
Main Authors: Menon, Angiras, Pascazio, Laura, Nurkowski, Daniel, Farazi, Feroz, Mosbach, Sebastian, Akroyd, Jethro, Kraft, Markus
Other Authors: School of Chemical and Biomedical Engineering
Format: Article
Language:English
Published: 2023
Subjects:
Engineering::Chemical engineering
Potential Energy Surface
Chemoinformatics
Online Access:https://hdl.handle.net/10356/169952
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Institution: Nanyang Technological University
Language: English

Internet

https://hdl.handle.net/10356/169952

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