M. Calvaresi; M. Stenta; M. Garavelli; P. Altoé; A. Bottoni, Computational Evidence for the Catalytic Mechanism of Human Glutathione S-Transferase A3-3: A QM/MM Investigation, «ACS CATALYSIS», 2012, 2, pp. 280 - 286 [articolo]
O. Weingart; M. Garavelli, Modelling vibrational coherence in the primary rhodopsin photoproduct, «THE JOURNAL OF CHEMICAL PHYSICS», 2012, 137, pp. 22A523 - 22A523 [articolo]
N. Klaffki; O. Weingart; M. Garavelli; E. Spohr, Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2012, 14, pp. 14299 - 14305 [articolo]
Polli D.; Brida D.; Manzoni C.; Spillane K.M.; Garavelli M.; Kukura P.; Mathies R.A.; Cerullo G., Conical Intersection Dynamics in a Rhodopsin analog: 9-cis Isorhodopsin, in: 2011 CONFERENCE ON LASERS AND ELECTRO-OPTICS (CLEO), NEW YORK, 2011 IEEE, 2011, pp. -- - -- (atti di: Conference on Lasers and Electro-Optics (CLEO), Baltimore, MD, MAY 01-06, 2011) [atti di convegno-abstract]
D. Polli;D. Brida;C. Manzoni;K. M. Spillane;M. Garavelli;P. Kukura;R. A. Mathies;G. Cerullo, Conical intersection dynamics in a rhodopsin analog: 9-cis isorhodopsin, in: 2011 Conference on Lasers and Electro-Optics Europe and 12th European Quantum Electronics Conference (CLEO EUROPE/EQEC), 2011 IEEE, 2011, pp. 1 - 1 (atti di: 2011 Conference on Lasers and Electro-Optics Europe and 12th European Quantum Electronics Conference, CLEO EUROPE/EQEC 2011, Munich, 22-26 May 2011) [atti di convegno-abstract]
R. González-Luque; G. Olaso-González; M. Merchán; P. B. Coto; L. Serrano-Andrés; M. Garavelli, On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore, «INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY», 2011, 111, pp. 3431 - 3437 [articolo]
O. Weingart; P. Altoè; M. Stenta; A. Bottoni; G. Orlandi; M. Garavelli, Product Formation in Rhodopsin by Fast Hydrogen Motions, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2011, 13, pp. 3645 - 3648 [articolo]
I. Conti; P. Altoe`; M. Stenta; M. Garavelli; G. Orlandi, Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2010, 12, pp. 5012 - 5023 [articolo]
P. Altoè; A. Cembran; M. Olivucci; M. Garavelli, An aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of Bacteriorhodopsin proton-pumping, «PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA», 2010, 107, pp. 20172 - 20177 [articolo]
Stenta M.; Altoe P.; Dal Peraro M.; Garavelli M.; Bottoni A., Common catalytic features among cofactor independent racemases and epimerases: A computational perspective, in: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, ACS, «ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY», 2010, 240, pp. 88-COMP - 88-COMP (atti di: 240th ACS National Meeting, Boston - MAUSA, 22 - 26 August 2010) [atti di convegno-abstract]
D. Polli; Piero Altoe`; O. Weingart; K. M. Spillane; C. Manzoni; D. Brida; G. Tomasello; G. Orlandi; P. Kukura; R. A. Mathies; M. Garavelli; G. Cerullo, Conical intersection dynamics of the primary photoisomerization event in vision, «NATURE», 2010, 467, pp. 440 - 443 [articolo]
Rajput J.; D. B. Rahbek; L. H. Andersen; A. Hirshfeld; M. Sheves; P. Altoè; G. Orlandi; Garavelli M.;, Probing and Modeling the Absorption of Retinal Protein Chromophores in Vacuo, «ANGEWANDTE CHEMIE. INTERNATIONAL EDITION», 2010, 49, pp. 1790 - 1793 [articolo]
Stenta M.; Dal Peraro M.; Garavelli M.; Altoe P.; Di Domenico M.; Bottoni A., Shedding a new light on photolyases: Accurate molecular modeling as a tool for undestanding DNA repairing enzymes, in: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, ACS, «ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY», 2010, 240, pp. 20-PHYS - 20-PHYS (atti di: 240th ACS National Meeting, Boston - MAUSA, 22 - 26 August 2010) [atti di convegno-abstract]
G. Tomasello; M. J. Bearpark; M. A. Robb; G. Orlandi; M. Garavelli, Significance of a Zwitterionic State for Fulgide Photochromism: Implications for the Design of Mimics, «ANGEWANDTE CHEMIE. INTERNATIONAL EDITION», 2010, 49, pp. 2913 - 2916 [articolo]
P. Lupieri; E. Ippoliti; P. Altoe’; M. Garavelli; M. Mwalaba; P. Carloni, Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2010, 6, pp. 3403 - 3409 [articolo]
