logo SBA

ETD

Archivio digitale delle tesi discusse presso l’Università di Pisa

Tesi etd-01052018-103752

Link copiato negli appunti
Tipo di tesi
Tesi di dottorato di ricerca
URN
etd-01052018-103752
Titolo
A Hybrid QM/MM method with Polarizable Embedding: from Energies to Dynamics
Settore scientifico disciplinare
CHIM/02 - CHIMICA FISICA
Corso di studi
SCIENZE CHIMICHE E DEI MATERIALI
Parole chiave
  • BOMD
  • Polarizable QM/MM
Data inizio appello
25/01/2018
Consultabilità
Parziale
Data di rilascio
25/01/2088
Riassunto (Inglese)
Riassunto (Italiano)
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.
File
Nome file Dimensione
thesis.pdf 29.55 Mb
Contatta l’autore