PhD Report
Lorenzo Cupellini
October 27, 2016
Title of the PhD Thesis
“The interplay between electronic coupling and vibrational motions in Charge and Energy Transfer”
Attended internal courses
“Fotochimica: Aspetti Teorici”, Dr. Giovanni Granucci
Attended seminars
Adrian Wallwork, 5,8,15,29/11; 3,6/12/2013 “English for writing research papers”
Prof. Riccardo Basosi, 24/02/2014
“L’energia dai fondamenti della termodinamica allo sviluppo sostenibile” “Il work programme Energia nella ricerca EU in Horizon 2020”
Dr. Ryan C. Chiechi, 9/05/2014
“Electroactive Materials for Photovoltaics and Molecular Electronics” Prof. Roberto Bassi, 23/05/2014
“Light Harvesting and photoprotection in photosynthetic chlorophyll-binding proteins” Prof. Timothy M. Swager, 29/09/2014
“Molecular/Nano Wires in Chemical Sensing” Prof. Jianshu Cao, 6/10/2014
“Coherent energy transfer in light-harvesting systems”
National or international conferences
• Female Excellence in Theoretical and Computational Chemistry II, Oslo, Norway, 13–16 June 2014
Poster: “Environment effects on triplet-triplet Energy Transfer: an extension of the Fragment Spin Difference approach to the Polarizable Continuum Model”; Lorenzo Cupellini, Stefano Caprasecca, Samuele Giannini and Benedetta Mennucci.
• XXV Congresso Nazionale della Societ`a Chimica Italiana, Rende (CS), 07–12 September 2014
Oral contribution: “Nonelectrostatic contributions to spectroscopic properties of sol-vated systems”; Lorenzo Cupellini, Claudio Amovilli, Benedetta Mennucci.
• Solutions for Solvation, Pisa, 31/08-01/09 2014
• Light-Harvesting Processes LHP 2015, Banz Monastery, Germany, 08–12 March 2015
Poster: “Light Harvesting and Photoprotection in CP29: A polarizable QM/MM Approach”; Lorenzo Cupellini, Sandro Jurinovich, and Benedetta Mennucci.
• QUEBS 2015,
Firenze, 29th June – 2nd July 2015
Oral contribution: “ Photoprotection in CP29: The role of Triplet Energy Transfer”; Lorenzo Cupellini, Sandro Jurinovich, Ingrid G. Prandi, Benedetta Mennucci
• CHITEL 2015,
Torino, 26–31 July 2015
Poster: “Photoprotection in CP29: a Polarizable QM/MM approach to triplet energy transfer”; Lorenzo Cupellini, Sandro Jurinovich, Ingrid G. Prandi, Benedetta Mennucci • III Congresso Nazionale della Divisione di Chimica Teorica e Computazionale,
Roma, 14–16 December 2015
Poster: “Photoprotection and triplet energy transfer in higher plants: the role of elec-tronic and nuclear fluctuations”; Lorenzo Cupellini, Sandro Jurinovich, Ingrid G. Prandi, Stefano Caprasecca, Benedetta Mennucci
• Enerchem 1 - Societ`a Chimica Italiana, Firenze, 18–20 February 2016
Oral contribution: “Quantum chemical calculation of energy transfer and pho-toinduced electron transfer rates in donor-bridge-acceptor systems”; Lorenzo Cupellini, Alessandro Iagatti, Paolo Foggi, Laura Bussotti, Stefano Cicchi, Stefano Fedeli, Gi-acomo Biagiotti, Massimo Marcaccio, Eleonora Ussano, Benedetta Mennucci, Stefano Caprasecca, Mariangela Di Donato
• 3rd BSC International Doctoral Symposium, Barcelona, Spain, 4–6 May 2016
Oral contribution: “Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations”; Lorenzo Cupellini, Sandro Jurinovich, Ingrid G. Prandi, Stefano Caprasecca, Benedetta Mennucci
• Theory and Applications of Computational Chemistry, Seattle, USA, 28th August – 2nd September 2016
Oral contribution: “The Excitonic Signature of LH2: from a Multiscale ab initio Description to experimental evidence”; Lorenzo Cupellini, Sandro Jurinovich, Stefano Caprasecca, Ciro A. Guido, Marco Campetella, Alastair Gardiner, Richard J. Cogdell, Benedetta Mennucci
• IV Congresso Nazionale della Divisione di Chimica Teorica e Computazionale, Pisa, 03–05 October 2015
Oral contribution: “The Excitonic Signature of antenna complexes, from a multiscale ab initio description to spectroscopic evidence”; Lorenzo Cupellini, Sandro Jurinovich, Stefano Caprasecca, Ciro A. Guido, Marco Campetella, Benedetta Mennucci
References
[1] L. Cupellini, C. Amovilli, and B. Mennucci, “Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Ef-fects?,” J. Phys. Chem. B, oct 2014.
[2] O. Andreussi, S. Caprasecca, L. Cupellini, I. Guarnetti-Prandi, C. A. Guido, S. Juri-novich, L. Viani, and B. Mennucci, “Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles,” J. Phys. Chem. A, vol. 119, pp. 5197–5206, may 2015.
[3] L. Cupellini, S. Jurinovich, I. G. Prandi, S. Caprasecca, and B. Mennucci, “Photopro-tection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations,” Phys. Chem. Chem. Phys., vol. 18, no. 16, pp. 11288–11296, 2016. [4] A. Iagatti, L. Cupellini, G. Biagiotti, S. Caprasecca, S. Fedeli, A. Lapini, E. Ussano,
S. Cicchi, P. Foggi, M. Marcaccio, B. Mennucci, and M. Di Donato, “Efficient Pho-toinduced Charge Separation in a BODIPY–C 60 Dyad,” J. Phys. Chem. C, vol. 120, pp. 16526–16536, aug 2016.
[5] L. Cupellini, S. Jurinovich, M. Campetella, S. Caprasecca, C. A. Guido, S. M. Kelly, A. T. Gardiner, R. J. Cogdell, and B. Mennucci, “An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence,” J. Phys. Chem. B, oct 2016.
