ETD system

Electronic theses and dissertations repository

 

Tesi etd-01052018-103752


Thesis type
Tesi di dottorato di ricerca
Author
LOCO, DANIELE
URN
etd-01052018-103752
Title
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
Commissione
tutor Prof.ssa Mennucci, Benedetta
Parole chiave
  • BOMD
  • Polarizable QM/MM
Data inizio appello
25/01/2018;
Consultabilità
parziale
Data di rilascio
25/01/2021
Riassunto analitico
In this Thesis we have shown that time-independent and time-<br>dependent formulations of polarizable QM/MM approaches represent a powerful<br>tool for the accurate modeling of photo-induced processes in (bio)molecular systems<br>which interact with complex environments. When translated into efficient computa-<br>tional 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<br>to the surrounding environment to be applied in several fields, ranging from biology<br>to materials science.<br><br>
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