<tt>AtomDB</tt>: A Python Library and Database for Atomic and Promolecular Properties

AtomDB is a free and open-source Python library for accessing and manipulating neutral and charged atomic species and their promolecular properties. It serves as a computational toolset, operating on an accompanying "extended periodic table" database, with experimental and computational data covering atomic species with a wide range of charges and multiplicities. AtomDB includes facilities for computing promolecules: local promolecular properties, constructed from the corresponding atomic densities, and scalar promolecular properties, computed from the corresponding scalar atomic properties, both taking into account whether properties are extensive or intensive. AtomDB is designed to be easy to use, extend, and maintain: it follows best practices for modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. This article is the official release note for the AtomDB library.

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Publication Details

Journal
The Journal of Physical Chemistry A
Published
2025-02-28
DOI
https://doi.org/10.1021/acs.jpca.4c07353
Citations
4
Primary Topic
Various Chemistry Research Topics
Type
article
Field-Weighted Citation Impact
7.01

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<tt>AtomDB</tt>: A Python Library and Database for Atomic and Promolecular Properties

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4 citations
The Journal of Physical Chemistry A
Various Chemistry Research Topics
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article

<tt>AtomDB</tt>: A Python Library and Database for Atomic and Promolecular Properties

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article en
4 citations

Abstract

AtomDB is a free and open-source Python library for accessing and manipulating neutral and charged atomic species and their promolecular properties. It serves as a computational toolset, operating on an accompanying "extended periodic table" database, with experimental and computational data covering atomic species with a wide range of charges and multiplicities. AtomDB includes facilities for computing promolecules: local promolecular properties, constructed from the corresponding atomic densities, and scalar promolecular properties, computed from the corresponding scalar atomic properties, both taking into account whether properties are extensive or intensive. AtomDB is designed to be easy to use, extend, and maintain: it follows best practices for modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. This article is the official release note for the AtomDB library.

The Journal of Physical Chemistry AVol. 129(10)
Queen's University (CA), McMaster University (CA)
Canada Research Chairs, Alliance de recherche numérique du Canada, Natural Sciences and Engineering Research Council of Canada
Openalex Percentile: Top 4%
Various Chemistry Research Topics
7.01
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