OntoPESScan: An Ontology for Potential Energy Surface Scans-Reference-Cited by-同舟云学术

OntoPESScan: An Ontology for Potential Energy Surface Scans

Published:2023-01-03 Issue:2 Volume:8 Page:2462-2475
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Menon Angiras¹,Pascazio Laura²,Nurkowski Daniel³^ORCID,Farazi Feroz¹^ORCID,Mosbach Sebastian¹²^ORCID,Akroyd Jethro¹²^ORCID,Kraft Markus¹²⁴⁵^ORCID

Affiliation:

1. Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K.

2. CARES, Cambridge Centre for Advanced Research and Education in Singapore, 1 Create Way, CREATE Tower, #05-05, Singapore 138602

3. CMCL Innovations, Sheraton House, Castle Park, Cambridge CB3 0AX, U.K.

4. School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore 637459

5. The Alan Turing Institute, London NW1 2BD, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Alan Turing Institute

National Research Foundation Singapore

Alexander von Humboldt-Stiftung

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acsomega.2c06948

Reference63 articles.

1. Lewars, E. G. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics; Springer, 2011; p 318.

2. Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models

3. Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields

4. From database to knowledge graph — using data in chemistry

5. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database 101, rel. 22. Johnson, R. D., III, Ed. U.S. Department of Commerce, National Institute of Standards and Technology: Gaithersburg, MD, 2022.

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