Raucci, Umberto (2016) Modeling artificial leaf. [Tesi di dottorato]
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| Tipologia del documento: | Tesi di dottorato |
|---|---|
| Lingua: | English |
| Titolo: | Modeling artificial leaf |
| Autori: | Autore Email Raucci, Umberto umberto.raucci@unina.it |
| Data: | 31 Marzo 2016 |
| Numero di pagine: | 153 |
| Istituzione: | Università degli Studi di Napoli Federico II |
| Dipartimento: | Scienze Chimiche |
| Scuola di dottorato: | Scienze chimiche |
| Dottorato: | Scienze chimiche |
| Ciclo di dottorato: | 28 |
| Coordinatore del Corso di dottorato: | nome email Paduano, Luigi lpaduano@unina.it |
| Tutor: | nome email Rega, Nadia [non definito] |
| Data: | 31 Marzo 2016 |
| Numero di pagine: | 153 |
| Parole chiave: | artificial photosynthesis; computational photochemistry; charge transfer reactivity; ab initio molecular dynamics |
| Settori scientifico-disciplinari del MIUR: | Area 03 - Scienze chimiche > CHIM/02 - Chimica fisica |
| Depositato il: | 11 Apr 2016 17:03 |
| Ultima modifica: | 20 Mag 2017 01:00 |
| URI: | http://www.fedoa.unina.it/id/eprint/11022 |
Abstract
The development of efficient artificial leaves relies on the subtle combination of the electronic structure of molecular assemblies able to absorbing sunlight, converting light energy into electrochemical potential energy and finally transducing it into chemical accessible energy. The electronical design of these charge transfer molecular machine is crucial to build up a complex supramolecular architecture for the light energy conversion. The theoretical computational approach represents the third millennium instrument to disentangle complex electronic structure and single out structural and environmental factors affecting these molecular systems. In the present Ph.D. project, we have amply shown how the combination of methods based on denisty functional theory and its time dependent version, robust solvent models and ab initio molecular dynamics allow to catch the fine interplay of electronic, nuclear and solute solvent interactions crucially governing the activity of these molecular assemblies.
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