ETD

Archivio digitale delle tesi discusse presso l'Università di Pisa

Tesi etd-01052018-103752


Tipo di tesi
Tesi di dottorato di ricerca
Autore
LOCO, DANIELE
URN
etd-01052018-103752
Titolo
A Hybrid QM/MM method with Polarizable Embedding: from Energies to Dynamics
Settore scientifico disciplinare
CHIM/02
Corso di studi
SCIENZE CHIMICHE E DEI MATERIALI
Relatori
tutor Prof.ssa Mennucci, Benedetta
Parole chiave
  • Polarizable QM/MM
  • BOMD
Data inizio appello
25/01/2018
Consultabilità
Non consultabile
Data di rilascio
25/01/2088
Riassunto
In this Thesis we have shown that time-independent and time-dependent formulations of polarizable QM/MM approaches represent a powerful tool for the accurate modeling of photo induced processes in (bio)molecular systems which interact with complex environments. When translated into efficient computational codes, this tool can open the way of a more massive use in the interpretation of experimental data, as well as in the design of novel probes with the desired sensitivity to the surrounding environment to be applied in several fields, ranging from biology to materials science.
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