Publications

Dumont, E.; Wibowo, M.; Roca-Sanjuan, D.; Garavelli, M.; Assfeld, X.; Monari, A., Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level, «THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS», 2015, 6, pp. 576 - 580 [Scientific article] Open Access

Nenov, Artur; Mukamel, Shaul; Garavelli, Marco; Rivalta, Ivan, Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2015, 11, pp. 3755 - 3771 [Scientific article]

Segarra-Martí, Javier; Garavelli, Marco; Aquilante, Francesco, Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2015, 11, pp. 3772 - 3784 [Scientific article]

Santolini, V.; Malhado, J.P.; Robb, M.A.; Garavelli, M.; Bearpark, M.J., Photochemical reaction paths of cis-dienes studied with RASSCF: The changing balance between ionic and covalent excited states, «MOLECULAR PHYSICS», 2015, 113, pp. 1978 - 1990 [Scientific article]

Boggio-Pasqua, M.; Garavelli, M., Rationalization and Design of Enhanced Photoinduced Cycloreversion in Photochromic Dimethyldihydropyrenes by Theoretical Calculations, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2015, 119, pp. 6024 - 6032 [Scientific article]

Maiuri, M.; Rehault, J.; Carey, A.-M.; Hacking, K.; Garavelli, M.; Luer, L.; Polli, D.; Cogdell, R.J.; Cerullo, G., Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium, «THE JOURNAL OF CHEMICAL PHYSICS», 2015, 142, pp. 212433 - 212433 [Scientific article]

Nenov, A.; Giussani, A.; Segarra-Marti, J.; Jaiswal, V.K.; Rivalta, I.; Cerullo, G.; Mukamel, S.; Garavelli, M., Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy, «THE JOURNAL OF CHEMICAL PHYSICS», 2015, 142, pp. 212443 - 212443 [Scientific article]

Roldan, D.; Cobo, S.; Lafolet, F.; Vila, N.; Bochot, C.; Bucher, C.; Saint-Aman, E.; Boggio-Pasqua, M.; Garavelli, M.; Royal, G., A multi-addressable switch based on the dimethyldihydropyrene photochrome with remarkable proton-triggered photo-opening efficiency, «CHEMISTRY-A EUROPEAN JOURNAL», 2015, 21, pp. 455 - 467 [Scientific article]

Nenov, Artur; Segarra-Martí, Javier; Giussani, Angelo; Conti, Irene; Rivalta, Ivan; Dumont, Elise; Jaiswal, Vishal K.; Altavilla, Salvatore Flavio; Mukamel, Shaul; Garavelli, Marco, Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations, «FARADAY DISCUSSIONS», 2015, 177, pp. 345 - 362 [Scientific article]

Taioli, Simone; Simonucci, Stefano; a Beccara, Silvio; Garavelli, Marco, Tetrapeptide unfolding dynamics followed by core-level spectroscopy: a first-principles approach, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2015, 17, pp. 11269 - 11276 [Scientific article]

Conti, I.; Nenov, A.; Hoefinger, S.; Altavilla, S. F.; Rivalta, I.; Dumont, E.; Orlandi, G.; Garavelli, M., Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2015, 17, pp. 7291 - 7302 [Scientific article]

Polli, D.; Rivalta, I.; Nenov, A.; Weingart, O.; Garavelli, M.; Cerullo, G., Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy, «PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES», 2015, 14, pp. 213 - 228 [Scientific article]

Di Lonardo, G; Fusina, L; Canè, E; Tamassia, F; Martínez, R Z; Bermejo, D, High resolution infrared and Raman spectra of (13)C(12)CD2: The CD stretching fundamentals and associated combination and hot bands, «THE JOURNAL OF CHEMICAL PHYSICS», 2015, 143, pp. 094302 - 094312 [Scientific article]

Stefano Menichetti; Chiara Biagioli; Caterina Viglianisi; Lorenzo Tofani; Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti, Structure and conformational dynamics of an aromatic sulfonamide: NMR, X-Ray and computational studies, «ARKIVOC», 2015, 2015, pp. 66 - 79 [Scientific article]

Ruzziconi, R.; Lepri, S.; Buonerba, F.; Schlosser, M.; Mancinelli, M.; Ranieri, S.; Prati, L.; Mazzanti, A., Long-range bonding/nonbonding interactions: A donor-acceptor resonance studied by dynamic NMR, «ORGANIC LETTERS», 2015, 17, pp. 2740 - 2743 [Scientific article]

Bottoni, Andrea; Calvaresi, Matteo; Cosimelli, Barbara; Mazzanti, Andrea; Rambaldi, Mirella; Spinelli, Domenico, An Unexpected Pathway to Enantiomerization of Hemithioketals in Toluene Involving a Dimeric Transition State: A Combined Experimental and Computational Study, «EUROPEAN JOURNAL OF ORGANIC CHEMISTRY», 2015, 20, pp. 4353 - 4357 [Scientific article]

Parenti, F.; Tassinari, F.; Fontanesi, C.; Schenetti, L.; Morvillo, P.; Ricciardi, R.; Diana, R.; Minarini, C.; Lanzi, M.; Mucci, A., Characterization of Conducting Polymers for Organic Solar Cells, in: Atti del XXXVI Convegno Nazionale della Divisione di Chimica Organica, Bologna, Società Chimica Italiana, 2015, pp. 72 - 72 (atti di: XXXVI Convegno Nazionale della Divisione di Chimica Organica, Bologna, 13-17 settembre 2015) [Contribution to conference proceedings]

Pettiti, Ida; Gazzoli, Delia; Benito, Patricia; Fornasari, Giuseppe; Vaccari, Angelo, The reducibility of highly stable Ni-containing species in catalysts derived from hydrotalcite-type precursors, «RSC ADVANCES», 2015, 5, pp. 82282 - 82291 [Scientific article]

Bizzocchi, L.; Tamassia, F.; Degli Esposti, C.; Dore, L.; Villa, M.; Canè, E., The high-resolution infrared spectrum of fully deuterated diacetylene below 1000 cm-1, «JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER», 2015, 165, pp. 12 - 21 [Scientific article]

Dore, L.; Degli Esposti, C.; Bizzocchi, L.; Tamassia, F.; Canè, E., The first laboratory observation of the J = 1-0 rotational transition of 36ArH+ and 38ArH+, in: 24th Colloquium on High Resolution Molecular Spectroscopy Program and Abstracts, 2015, pp. 336 - 336 (atti di: 24th Colloquium on High Resolution Molecular Spectroscopy, Dijon France, 24/07 - 28/08 2015) [Poster]