Raucci, Umberto (2016) Modeling artificial leaf. [Tesi di dottorato]


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Item Type: Tesi di dottorato
Lingua: English
Title: Modeling artificial leaf
Raucci, Umbertoumberto.raucci@unina.it
Date: 31 March 2016
Number of Pages: 153
Institution: Università degli Studi di Napoli Federico II
Department: Scienze Chimiche
Scuola di dottorato: Scienze chimiche
Dottorato: Scienze chimiche
Ciclo di dottorato: 28
Coordinatore del Corso di dottorato:
Paduano, Luigilpaduano@unina.it
Date: 31 March 2016
Number of Pages: 153
Uncontrolled Keywords: artificial photosynthesis; computational photochemistry; charge transfer reactivity; ab initio molecular dynamics
Settori scientifico-disciplinari del MIUR: Area 03 - Scienze chimiche > CHIM/02 - Chimica fisica
Date Deposited: 11 Apr 2016 17:03
Last Modified: 20 May 2017 01:00
URI: http://www.fedoa.unina.it/id/eprint/11022


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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