Tesi etd-08272012-114439 |
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Tipo di tesi
Tesi di laurea magistrale
Autore
DI REMIGIO, ROBERTO
URN
etd-08272012-114439
Titolo
Relativistic Quantum Chemistry and Polarizable Continuum Model. Theory and Implementation
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Relatori
relatore Prof.ssa Mennucci, Benedetta
relatore Prof. Saue, Trond
relatore Prof. Saue, Trond
Parole chiave
- chimica quantistica
- relatività
- effetto solvente
- modelli continui
- risposta lineare
Data inizio appello
18/09/2012
Consultabilità
Parziale
Data di rilascio
18/09/2052
Riassunto
The focus of this thesis is twofold. On the one hand, we will present the theoretical development of the Polarizable Continuum Model, a continuum model for solvation, in the framework of 4-component relativistic molecular electronic-structure calculations; a limited region of the great realm called Relativistic Quantum Chemistry.
On the other hand, the computational development undertaken to put the ideas and the theory in practice will be exposed in detail.
On the other hand, the computational development undertaken to put the ideas and the theory in practice will be exposed in detail.
File
| Nome file | Dimensione |
|---|---|
| contents.pdf | 125.33 Kb |
| frontmatter.pdf | 1.10 Mb |
| introduction.pdf | 698.29 Kb |
11 file non consultabili su richiesta dell’autore. |
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