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Issue 5, 2018
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The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

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Abstract

We present a computational strategy to simulate the absorption lineshape of a molecule embedded in a complex environment by using a polarizable QM/MM approach. This strategy is presented in two alternative formulations, one based on a molecular dynamics simulation of the structural fluctuations of the system and the other using normal modes and harmonic frequencies calculated on optimized geometries. The comparison for the case of a chromophore within a strongly inhomogeneous and structured environment, namely the intercalation pocket of DNA, shows that the MD-based approach is able to reproduce the experimental spectral bandshape. In contrast, the static approach overestimates the vibronic coupling, resulting in a much broader band.

Graphical abstract: The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

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Publication details

The article was received on 25 Jan 2018, accepted on 02 Mar 2018 and first published on 05 Mar 2018


Article type: Paper
DOI: 10.1039/C8PP00033F
Citation: Photochem. Photobiol. Sci., 2018,17, 552-560
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    The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

    D. Loco, S. Jurinovich, L. Cupellini, M. F. S. J. Menger and B. Mennucci, Photochem. Photobiol. Sci., 2018, 17, 552
    DOI: 10.1039/C8PP00033F

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