Foto del docente

Marco Garavelli

Professore ordinario

Dipartimento di Chimica Industriale "Toso Montanari"

Settore scientifico disciplinare: CHIM/02 CHIMICA FISICA

Pubblicazioni

Demoulin, Baptiste; El-Tahawy, Mohsen M. T.; Nenov, Artur; Garavelli, Marco; Le Bahers, Tangui, Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels, «THEORETICAL CHEMISTRY ACCOUNTS», 2016, 135, pp. 1 - 10 [articolo]

Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F.; Delcey, Mickaël G.; De Vico, Luca; Ignacio, Fdez. Galván; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E.; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G.; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P.; Weingart, Oliver; Zapata, Felipe; Lindh, Roland, Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table, «JOURNAL OF COMPUTATIONAL CHEMISTRY», 2016, 37, pp. 506 - 541 [articolo]

Li, Quansong; Giussani, Angelo; Segarra-Martí, Javier; Nenov, Artur; Rivalta, Ivan; Voityuk, Alexander A.; Mukamel, Shaul; Roca-Sanjuán, Daniel; Garavelli, Marco; Blancafort, Lluís, Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate, «CHEMISTRY-A EUROPEAN JOURNAL», 2016, 22, pp. 7497 - 7507 [articolo]

El-Tahawy, Mohsen M. T.; Nenov, Artur; Garavelli, Marco, Photoelectrochromism in the Retinal Protonated Schiff Base Chromophore: Photoisomerization Speed and Selectivity under a Homogeneous Electric Field at Different Operational Regimes, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2016, 12, pp. 4460 - 4475 [articolo]

Giussani, Angelo; Segarra-Martí, Javier; Nenov, Artur; Rivalta, Ivan; Tolomelli, Alessandra; Mukamel, Shaul; Garavelli, Marco, Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra, «THEORETICAL CHEMISTRY ACCOUNTS», 2016, 135, pp. 1 - 18 [articolo]

Bonvicini, Andrea; Demoulin, Baptiste; Altavilla, Salvatore F.; Nenov, Artur; El-Tahawy, Mohsen M. T.; Segarra-Martí, Javier; Giussani, Angelo; Batista, Victor S.; Garavelli, Marco; Rivalta, Ivan, Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment, «THEORETICAL CHEMISTRY ACCOUNTS», 2016, 135, pp. 1 - 10 [articolo]

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 [articolo]

Altavilla, Salvatore F.; Segarra-Martí, Javier; Nenov, Artur; Conti, Irene; Rivalta, Ivan; Garavelli, Marco, Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate, «FRONTIERS IN CHEMISTRY», 2015, 3, pp. 29 - 40 [articolo]

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 [articolo]

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 [articolo]

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 [articolo]

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 [articolo]

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 [articolo]

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 [articolo]

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 [articolo]