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Excited state properties of sizable molecules in solution: from structure to reactivity

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Abstract

We review some recent advances in quantum mechanical methods devised specifically for the study of excited electronic state of large size molecules in solution. The adopted theoretical/computational framework is rooted in the density functional theory (DFT) and its time-dependent extension (TD-DFT) for the characterization of ground and excited states, in the polarizable continuum model (PCM) for the treatment of bulk solvent effects, and in time-dependent quantum mechanical methods for chemical dynamics. Selected applications to the simulation of absorption spectra, to the interpretation of time-resolved experiments, and to the computation of dissociative electron transfer rates are presented and discussed.

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Authors and Affiliations

  1. Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del Via Moruzzi, 1, 56124, Pisa, Italy

    Fabrizio Santoro

  2. Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, 80126, Napoli, Italy

    Vincenzo Barone, Caterina Benzi & Roberto Improta

  3. Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134, Napoli, Italy

    Roberto Improta

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  1. Fabrizio Santoro
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  2. Vincenzo Barone
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  3. Caterina Benzi
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  4. Roberto Improta
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Correspondence to Roberto Improta.

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Santoro, F., Barone, V., Benzi, C. et al. Excited state properties of sizable molecules in solution: from structure to reactivity. Theor Chem Account 117, 1073–1084 (2007). https://doi.org/10.1007/s00214-006-0225-y

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