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eChem: Accelerated Method Development in Quantum Chemistry with Notebooks
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0003-4219-0036
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
Nicolaus Copernicus Univ Torun, Fac Phys Astron & Informat, PL-87100 Torun, Poland.ORCID iD: 0000-0003-1671-8298
2025 (English)In: Chemistry-Methods, E-ISSN 2628-9725, Vol. 5, no 11, article id e202500033Article in journal (Refereed) Published
Abstract [en]

The eChem project has been previously presented as an interactive platform for quantum and computational chemistry education [J. Chem. Educ. 100, 1664-1671]. However, education is only one side of the eChem project. Another aspect is that it highly accelerates method development by means of code prototyping in notebooks. Complex equations can be understood, and algorithms are examined before the actual software programming step is carried out. Here, the benefits of notebooks for code prototyping are illustrated using the example of vibrational spectroscopy-a type of spectroscopy which involves complex equations with a large number of terms.

Place, publisher, year, edition, pages
Wiley , 2025. Vol. 5, no 11, article id e202500033
Keywords [en]
accelerated code development, Jupyter notebook, Python, quantum chemistry, vibrational spectroscopy
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-371487DOI: 10.1002/cmtd.202500033ISI: 001524905400001Scopus ID: 2-s2.0-105009981572OAI: oai:DiVA.org:kth-371487DiVA, id: diva2:2005850
Note

QC 20260123

Available from: 2025-10-10 Created: 2025-10-10 Last updated: 2026-07-02Bibliographically approved

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Hodecker, ManuelNorman, PatrickBrumboiu, Iulia E.

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