What is it about?
Does spatial confinement affect optical properties? This is a key question in advanced electro-optical technologies, because devices are often based on well-ordered rows of dye molecules. We answer this question by modeling the electronic absorption spectra of a chromophore inside a porous host material.
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Why is it important?
This study shows that the electronic absorption of the encapsulated dye depends on various factors: the orientation of the dye, the mobility of cations and water molecules, the instantaneous molecular geometry of the chromophore. Our strategy enables to estimate these effects and their relative importance.
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This page is a summary of: First-principles simulation of the absorption bands of fluorenone in zeolite L, Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry,
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