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Digital archive of theses discussed at the University of Pisa

 

Thesis etd-01052018-103752


Thesis type
Tesi di dottorato di ricerca
Author
LOCO, DANIELE
URN
etd-01052018-103752
Thesis title
A Hybrid QM/MM method with Polarizable Embedding: from Energies to Dynamics
Academic discipline
CHIM/02
Course of study
SCIENZE CHIMICHE E DEI MATERIALI
Supervisors
tutor Prof.ssa Mennucci, Benedetta
Keywords
  • BOMD
  • Polarizable QM/MM
Graduation session start date
25/01/2018
Availability
Withheld
Release date
25/01/2088
Summary
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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