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Supervisors: Benedetta Mennucci

Title: Development of classical models for the description of QM properties in photoinduced processes

Abstract:
Carotenoids are important actors both in light-harvesting and photoprotection functions of photosynthetic pigment-protein complexes. A deep theoretical investigation of this multiple role is still missing due to the difficulty of describing the delicate interplay between electronic and nuclear degrees of freedom. A possible modelling strategy is to combine accurate QM methods with classical MD. To do that however, accurate force-fields (FF) are necessary. This PhD work has the objective to develop a new FF for different carotenoids present in LH complexes.

Publications:
PRANDI, INGRID G.; VIANI, LUCAS ; ANDREUSSI, OLIVIERO ; MENNUCCI, BENEDETTA . Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids. Journal of Computational Chemistry, v. 37, p. 981-991, 2016

CUPELLINI, LORENZO ; JURINOVICH, SANDRO ; PRANDI, INGRID G. ; CAPRASECCA, STEFANO ; MENNUCCI, BENEDETTA . Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations. PCCP. Physical Chemistry Chemical Physics (Print), v. 18, p. 11288-11296, 2016

JURINOVICH, SANDRO ; VIANI, LUCAS ; PRANDI, INGRID G. ; RENGER, THOMAS ; MENNUCCI, BENEDETTA . Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II. PCCP. Physical Chemistry Chemical Physics (Print), v. 17, p. 5197-14416, 2015.

ANDREUSSI, OLIVIERO ; CAPRASECCA, STEFANO ; CUPELLINI, LORENZO ; GUARNETTI-PRANDI, INGRID; GUIDO, CIRO A. ; JURINOVICH, SANDRO ; VIANI, LUCAS ; MENNUCCI, BENEDETTA . Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles. The Journal of Physical Chemistry. A, v. 119, p. 141205113938001-5206, 2014.

Poster communications at congress:
Combining classical MD and QM methods for the description of electronic excitations: the case of carotenoids. PRANDI, INGRID G.; VIANI, LUCAS ; ANDREUSSI, OLIVIERO ; MENNUCCI, BENEDETTA. DCTC, III Congresso Nazionale della Divisione di Chimica Teorica e Computazionale della Società Chimica Italiana, Roma 14-16/12/2015.

A DFT Based Classical Force-Field for Carotenoids in Light-Harvesting Complexes of Plants. PRANDI, INGRID G.; VIANI, LUCAS ; ANDREUSSI, OLIVIERO; CAMPETELLA, MARCO ;  MENNUCCI, BENEDETTA. CHITEL, Congress of Theoretical Chemists of Latin Expression, Turin 26-31/07/2015.

CP29 and LHC2: a comparison of site energies and excitonic couplings. PRANDI, INGRID G. ; JURINOVICH, SANDRO ; VIANI, LUCAS ; MENNUCCI, BENEDETTA. STC, 50th Symposium on Theoretical Chemistry, Wien 14-18/09/2014.