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eChem :
eChem : A Notebook Exploration of Quantum Chemistry
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- Fransson, Thomas (author)
- KTH,Teoretisk kemi och biologi
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- Delcey, Mickael G, 1988- (author)
- KTH,Teoretisk kemi och biologi
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- Brumboiu, Iulia Emilia (author)
- Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, 87-100 Toruń, Poland
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- Hodecker, Manuel (author)
- KTH,Teoretisk kemi och biologi
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- Li, Xin (author)
- KTH,Teoretisk kemi och biologi
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- Rinkevicius, Zilvinas (author)
- KTH,Teoretisk kemi och biologi
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- Dreuw, Andreas (author)
- Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany, Im Neuenheimer Feld 205
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- Rhee, Young Min (author)
- Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Korea
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- Norman, Patrick (author)
- KTH,Teoretisk kemi och biologi
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(creator_code:org_t)
- 2023-03-15
- 2023
- English.
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In: Journal of Chemical Education. - : American Chemical Society (ACS). - 0021-9584 .- 1938-1328. ; 100:4, s. 1664-1671
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
Close
- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- SAMHÄLLSVETENSKAP -- Utbildningsvetenskap -- Lärande (hsv//swe)
- SOCIAL SCIENCES -- Educational Sciences -- Learning (hsv//eng)
Keyword
- chemistry education
- computational chemistry
- interactive
- Jupyter
- notebook
- Python
- theoretical chemistry
- visualization
Publication and Content Type
- ref (subject category)
- art (subject category)
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