In: Langmuir, 2013, vol. 29, no. 29, p. 9188–9198
A combined experimental and modeling study of methylacridine (MeAcr⁺) dye-zeolite L composites unravels the microscopic origin of their functional properties. The anisotropic orientation of the cationic dye inside the ZL channel is unambiguously determined and understood. The most stable orientation of MeAcr⁺, which features both its long and short molecular axes nearly perpendicular to the...
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In: Physical Chemistry Chemical Physics, 2013, vol. 15, no. 1, p. 159-167
The absorption spectrum of fluorenone in zeolite L is calculated from first-principles simulations. The broadening of each band is obtained from the explicit treatment of the interactions between the chromophore and its environment in the statistical ensemble. The comparison between the simulated and measured spectra reveals the main factors affecting the spectrum of the chromophore in hydrated...
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