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
Supervisors
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-
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 computa-
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
to the surrounding environment to be applied in several fields, ranging from biology
to materials science.

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