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How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?

Humbert-Droz, Marie ; Zhou, Xiuwen ; Shedge, Sapana ; Wesolowski, Tomasz

In: Theoretical Chemistry Accounts, 2014, vol. 133, no. 1, p. 1-20

First-principles simulation of the absorption bands of fluorenone in zeolite L

Zhou, Xiuwen ; Wesolowski, Tomasz A. ; Tabacchi, Gloria ; Fois, Ettore ; Calzaferri, Gion ; Devaux, André

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...