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]
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]
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]
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]
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]
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; Giussani, Angelo; Fingerhut, Benjamin P.; Rivalta, Ivan; Dumont, Elise; Mukamel, Shaul; Garavelli, Marco, Spectral lineshapes in nonlinear electronic spectroscopy, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2015, 17, pp. 30925 - 30936 [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]
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]
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]
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]
Ivan Rivalta; Artur Nenov; Giulio Cerullo; Shaul Mukamel; Marco Garavelli, Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach, «INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY», 2014, 114, pp. 85 - 93 [Scientific article]
Artur Nenov;Ivan Rivalta;Shaul Mukamel;Marco Garavelli, Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles, «COMPUTATIONAL AND THEORETICAL CHEMISTRY», 2014, 1040-1041, pp. 295 - 303 [Scientific article]
Artur Nenov;Ivan Rivalta;Giulio Cerullo;Shaul Mukamel;Marco Garavelli, Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian, «THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS», 2014, 5, pp. 767 - 771 [Scientific article]
