Visual Analysis of Electronic Densities and Transitions in Molecules

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dc.contributor.authorMasood, Talha Binen_US
dc.contributor.authorThygesen, Signe Sidwallen_US
dc.contributor.authorLinares, Mathieuen_US
dc.contributor.authorAbrikosov, Alexei I.en_US
dc.contributor.authorNatarajan, Vijayen_US
dc.contributor.authorHotz, Ingriden_US
dc.contributor.editorBorgo, Rita and Marai, G. Elisabeta and Landesberger, Tatiana vonen_US
dc.date.accessioned2021-06-12T11:01:45Z
dc.date.available2021-06-12T11:01:45Z
dc.date.issued2021
dc.description.abstractThe study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed analysis requires a breakdown of these processes into components that can be interpreted via characteristic chemical properties. We approach these tasks by providing a detailed analysis of the electron density field. This entails methods to quantify and visualize electron localization and transfer from molecular subgroups combining spatial and abstract representations. The core of our method uses geometric segmentation of the electronic density field coupled with a graph-theoretic formulation of charge transfer between molecular subgroups. The design of the methods has been guided by the goal of providing a generic and objective analysis following fundamental concepts. We illustrate the proposed approach using several case studies involving the study of electronic transitions in different molecular systems.en_US
dc.description.number3
dc.description.sectionheadersAnalytics in Science and Engineering
dc.description.seriesinformationComputer Graphics Forum
dc.description.volume40
dc.identifier.doi10.1111/cgf.14307
dc.identifier.issn1467-8659
dc.identifier.pages287-298
dc.identifier.urihttps://doi.org/10.1111/cgf.14307
dc.identifier.urihttps://diglib.eg.org:443/handle/10.1111/cgf14307
dc.publisherThe Eurographics Association and John Wiley & Sons Ltd.en_US
dc.subjectHuman centered computing
dc.subjectScientific visualization
dc.subjectVisualization techniques
dc.subjectApplied computing
dc.subjectChemistry
dc.titleVisual Analysis of Electronic Densities and Transitions in Moleculesen_US
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