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Continuous Scatterplot Operators for Bivariate Analysis and Study of Electronic Transitions
Department of Computer Science and Automation, Indian Institute of Science, Bangalore, India.ORCID iD: 0000-0002-9153-7465
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5352-1086
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-9156-647X
Linköping University, Faculty of Science & Engineering. Linköping University, Department of Science and Technology, Media and Information Technology.ORCID iD: 0000-0002-9720-5429
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2023 (English)In: IEEE Transactions on Visualization and Computer Graphics, ISSN 1077-2626, E-ISSN 1941-0506Article in journal (Refereed) Epub ahead of print
Abstract [en]

Electronic transitions in molecules due to the absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to determine the nature of electronic transitions, namely which subgroups of the molecule are involved in the transition by donating or accepting electrons, followed by an investigation of the variation in the donor-acceptor behavior for different transitions or conformations of the molecules. In this paper, we present a novel approach for the analysis of a bivariate field and show its applicability to the study of electronic transitions. This approach is based on two novel operators, the continuous scatterplot (CSP) lens operator and the CSP peel operator, that enable effective visual analysis of bivariate fields. Both operators can be applied independently or together to facilitate analysis. The operators motivate the design of control polygon inputs to extract fiber surfaces of interest in the spatial domain. The CSPs are annotated with a quantitative measure to further support the visual analysis. We study different molecular systems and demonstrate how the CSP peel and CSP lens operators help identify and study donor and acceptor characteristics in molecular systems.

Place, publisher, year, edition, pages
Institute of Electrical and Electronics Engineers (IEEE), 2023.
Keywords [en]
Bivariate field analysis, Continuous scatterplot, Fiber surface, Control polygon, Visual analysis, Electronic transitions
National Category
Computer Sciences Human Computer Interaction Atom and Molecular Physics and Optics Materials Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-194721DOI: 10.1109/tvcg.2023.3237768Scopus ID: 2-s2.0-85147261210OAI: oai:DiVA.org:liu-194721DiVA, id: diva2:1764776
Available from: 2023-06-09 Created: 2023-06-09 Last updated: 2023-06-16Bibliographically approved

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Masood, Talha BinSidwall Thygesen, SigneLinares, MathieuHotz, Ingrid

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Sharma, MohitMasood, Talha BinSidwall Thygesen, SigneLinares, MathieuHotz, IngridNatarajan, Vijay
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IEEE Transactions on Visualization and Computer Graphics
Computer SciencesHuman Computer InteractionAtom and Molecular Physics and OpticsMaterials Chemistry

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