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eChem: A Notebook Exploration of Quantum Chemistry

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Title: eChem: A Notebook Exploration of Quantum Chemistry
Language: English
Authors: Thomas Fransson, Mickael G. Delcey, Iulia Emilia Brumboiu (ORCID 0000-0003-1671-8298), Manuel Hodecker, Xin Li, Zilvinas Rinkevicius, Andreas Dreuw (ORCID 0000-0002-5862-5113), Young Min Rhee (ORCID 0000-0002-2392-3962), Patrick Norman (ORCID 0000-0002-1191-4954)
Source: Journal of Chemical Education. 2023 100(4):1664-1671.
Availability: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Peer Reviewed: Y
Page Count: 8
Publication Date: 2023
Document Type: Journal Articles
Reports - Descriptive
Education Level: Higher Education
Postsecondary Education
Descriptors: Chemistry, Scientific Concepts, Quantum Mechanics, Electronic Books, Independent Study, Workshops, College Science, Computer Software, Technology Uses in Education, Science Education
DOI: 10.1021/acs.jchemed.2c01103
ISSN: 0021-9584
1938-1328
Abstract: The eChem project features an e-book published as a web page (10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational chemistry in a highly interactive manner as well as providing a tutorial-based presentation of the complex workflows needed to simulate embedded molecular systems of real biochemical and/or technical interest. For students ranging from beginners to advanced users, the eChem book is well suited for self-directed learning, but workshops led by experienced instructors and targeting student bodies with specific needs and interests can readily be formed from its components. This has been done by using eChem as the base for a workshop directed toward graduate students learning the theory and practices of quantum chemistry, resulting in very positive assessment of the interactive nature of this framework. The members of the eChem team are engaged in both education and research, and as a mirroring activity, we develop the open-source software upon which this e-book is predominantly based. The overarching vision and goal of our work is to provide a science- and education-enabling software platform for quantum molecular modeling on contemporary and future high-performance computing systems, and to document the resulting development and workflows in the eChem book.
Abstractor: As Provided
Entry Date: 2024
Accession Number: EJ1444248
Database: ERIC
FullText Text:
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: eChem: A Notebook Exploration of Quantum Chemistry
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  Data: <searchLink fieldCode="AR" term="%22Thomas+Fransson%22">Thomas Fransson</searchLink><br /><searchLink fieldCode="AR" term="%22Mickael+G%2E+Delcey%22">Mickael G. Delcey</searchLink><br /><searchLink fieldCode="AR" term="%22Iulia+Emilia+Brumboiu%22">Iulia Emilia Brumboiu</searchLink> (ORCID <externalLink term="https://orcid.org/0000-0003-1671-8298">0000-0003-1671-8298</externalLink>)<br /><searchLink fieldCode="AR" term="%22Manuel+Hodecker%22">Manuel Hodecker</searchLink><br /><searchLink fieldCode="AR" term="%22Xin+Li%22">Xin Li</searchLink><br /><searchLink fieldCode="AR" term="%22Zilvinas+Rinkevicius%22">Zilvinas Rinkevicius</searchLink><br /><searchLink fieldCode="AR" term="%22Andreas+Dreuw%22">Andreas Dreuw</searchLink> (ORCID <externalLink term="https://orcid.org/0000-0002-5862-5113">0000-0002-5862-5113</externalLink>)<br /><searchLink fieldCode="AR" term="%22Young+Min+Rhee%22">Young Min Rhee</searchLink> (ORCID <externalLink term="https://orcid.org/0000-0002-2392-3962">0000-0002-2392-3962</externalLink>)<br /><searchLink fieldCode="AR" term="%22Patrick+Norman%22">Patrick Norman</searchLink> (ORCID <externalLink term="https://orcid.org/0000-0002-1191-4954">0000-0002-1191-4954</externalLink>)
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  Data: <searchLink fieldCode="SO" term="%22Journal+of+Chemical+Education%22"><i>Journal of Chemical Education</i></searchLink>. 2023 100(4):1664-1671.
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  Data: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
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  Data: 8
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  Data: 10.1021/acs.jchemed.2c01103
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  Data: 0021-9584<br />1938-1328
– Name: Abstract
  Label: Abstract
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  Data: The eChem project features an e-book published as a web page (10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational chemistry in a highly interactive manner as well as providing a tutorial-based presentation of the complex workflows needed to simulate embedded molecular systems of real biochemical and/or technical interest. For students ranging from beginners to advanced users, the eChem book is well suited for self-directed learning, but workshops led by experienced instructors and targeting student bodies with specific needs and interests can readily be formed from its components. This has been done by using eChem as the base for a workshop directed toward graduate students learning the theory and practices of quantum chemistry, resulting in very positive assessment of the interactive nature of this framework. The members of the eChem team are engaged in both education and research, and as a mirroring activity, we develop the open-source software upon which this e-book is predominantly based. The overarching vision and goal of our work is to provide a science- and education-enabling software platform for quantum molecular modeling on contemporary and future high-performance computing systems, and to document the resulting development and workflows in the eChem book.
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  Data: As Provided
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  Data: 2024
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        Value: 10.1021/acs.jchemed.2c01103
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      – Text: English
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      – SubjectFull: Scientific Concepts
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      – SubjectFull: Quantum Mechanics
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