M. Stenta; M. Calvaresi; P. Altoè; D. Spinelli; M. Garavelli; R. Galeazzi; A. Bottoni, Catalytic Mechanism of Diaminopimelate Epimerase: A QM/MM Investigation, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2009, 5, pp. 915 - 1930 [Scientific article]
P. Altoé; T. Climent; G. C. De Fusco; M. Stenta; A. Bottoni; L. Serrano-Andrés; M. Merchàn; G. Orlandi; M. Garavelli, Deciphering Intrinsic Deactivation/Isomerization Routes in a Phytochrome Chromophore Model, «JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL», 2009, 113, pp. 15067 - 15073 [Scientific article]
I. Conti; M. Garavelli; G. Orlandi, Deciphering Low Energy Deactivation Channels in Adenine, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2009, 131, pp. 16108 - 16118 [Scientific article]
G. Tomasello; G. Olaso-Gonzalez; P. Altoè; M. Stenta; L. Serrano-Andrès; M. Merchan; G. Orlandi; A. Bottoni; M. Garavelli, Electrostatic control of the photoisomerization efficiency and optical properties in visual pigments: on the role of counterion quenching., «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2009, 131, pp. 5172- - 5186 [Scientific article]
P. Alto; N. Haraszkiewicz; F. G. Gatti; P. G. Wiering; C. Frochot; A. M. Brouwer; G. Balkowski; D. Shaw; S. Woutersen; W. J. Buma; F. Zerbetto; G. Orlandi; D. A. Leigh; M. Garavelli, Multistate Photo-Induced Relaxation and Photoisomerization Ability of Fumaramide Threads: A Computational and Experimental Study, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2009, 131, pp. 104 - 117 [Scientific article]
M. Robb; M. Garavelli; S. Vanni, A New Formulation of the Phase Change Approach in the Theory of Conical Intersections, «CHEMICAL PHYSICS», 2008, 347, pp. 46 - 56 [Scientific article]
M. Calvaresi; S. Rinaldi; A. Arcelli; M. Garavelli, Computational DFT Investigation of Vicinal Amide Group Anchimeric Assistance in Ether Cleavage, «JOURNAL OF ORGANIC CHEMISTRY», 2008, 73, pp. 2066 - 2073 [Scientific article]
M. Calvaresi; M. Garavelli; A. Bottoni, Computational Evidence for the Catalytic Mechanism of Glutaminyl Cyclase. A DFT Investigation, «PROTEINS», 2008, 73, pp. 527 - 538 [Scientific article]
Tomasello G.; Ogliaro F.;Bearpark M. J.;Robb M. A.;Garavelli M., Modeling the Photophysics and Photochromic Potential of 1,2-Dihydronaphthalene (DHN): a Combined CASPT2//CASSCF-Topological and MMVB-Dynamical Investigation, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2008, 112, pp. 10096 - 10107 [Scientific article]
A. Credi; M. Garavelli; C. Laneve; S. Pradalier; S. Silvi; G. Zavattaro, nanoK: a Calculus for the Modeling and Simulation of nano devices, «THEORETICAL COMPUTER SCIENCE», 2008, 408(1), pp. 17 - 30 [Scientific article]
M. Stenta; M. Calvaresi; P. Altoè; D. Spinelli; M. Garavelli; A. Bottoni, The Catalytic Activity of Proline Racemase: a QM/MM Study, «JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL», 2008, 112, pp. 1057 - 1059 [Scientific article]
I. Conti; M. Garavelli; G. Orlandi, The different photoisomerization efficiency of Azobenzene in the lowest nπ* and ππ* singlets: the role of a phantom state, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2008, 130, pp. 5216 - 5230 [Scientific article]
M. T. Indelli; S. Carli; M. Ghirotti; C. Chiorboli; M. Ravaglia; M. Garavelli; F. Scandola, Triplet Pathways in Diarylethene Photochromism. Photophysical and Computational Study of Dyads Containing Ruthenium(II) Polypyridine and 1,2-bis(2-methylbenzothiophene-3-yl)maleimide Units, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2008, 130, pp. 7286 - 7299 [Scientific article]
P. Altoè; M. Stenta; A. Bottoni; M. Garavelli, A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction, «THEORETICAL CHEMISTRY ACCOUNTS», 2007, 118, pp. 219 - 240 [Scientific article]
Tomasello, Gaia; Altoè, P.; Garavelli, Marco; Orlandi, Giorgio, Ab initio Investigation to Model Stilbene Photo-Physical Properties by Combining CC2 Topological Investigation and CASPT2 Energy Corrections, in: COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1, New York, American Institute Of Physics, 2007, 963, pp. 724 - 726 (atti di: International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu (Greece), 25–30 SEPTEMBER 2007) [Contribution to conference proceedings]
