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 [articolo]
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 [articolo]
M. Calvaresi; M. Garavelli; A. Bottoni, Computational Evidence for the Catalytic Mechanism of Glutaminyl Cyclase. A DFT Investigation, «PROTEINS», 2008, 73, pp. 527 - 538 [articolo]
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 [articolo]
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 [articolo]
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 [articolo]
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 [articolo]
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 [articolo]
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 [articolo]
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) [Contributo in Atti di convegno]
A. Cembran; R. González-Luque; L. Serrano-Andrés; M. Merchán; M. Garavelli, About the Intrinsic Photochemical Properties of the 11-cis Retinal Chromophore: Computational Clues for a Trap State and a Lever Effect in Rhodopsin Catalysis, «THEORETICAL CHEMISTRY ACCOUNTS», 2007, 118(1), pp. 173 - 183 [articolo]
Conti, Irene; Garavelli, Marco; Orlandi, Giorgio, An ab initio Study of Decay Mechanism of Adenine: the Facile Path of the Amino NH Bond Cleavage, 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. 655 - 658 (atti di: International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu (Greece), 25–30 September 2007) [Contributo in Atti di convegno]
Conti, Irene; Garavelli, Marco; Orlandi, Giorgio, Azobenzene cis-trans Photoisomerization Mechanism: Characterization of the Decay Ways from the Lowest pipi* Absorbing Singlet State, 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. 699 - 702 (atti di: International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu (Greece), 25–30 SEPTEMBER 2007) [Contributo in Atti di convegno]
Altoè, P.; Stenta, Marco; Bottoni, Andrea; Garavelli, Marco, COBRAMM: A Tunable QM/MM Approach to Complex Molecular Architectures. Modelling the Excited and Ground State Properties of Sized Molecular Systems, 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. 491 - 505 (atti di: International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu (Greece), 25–30 September 2007) [Contributo in Atti di convegno]
Altoè, P.; Stenta, Marco; Bottoni, Andrea; Garavelli, Marco, COBRAMM (part 1): a Tunable QM/MM Approach to Chemical Reactivity, Structure and Physico-Chemical Properties Prediction, 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. 685 - 688 (atti di: International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu (Greece), 25–30 September 2007) [Contributo in Atti di convegno]
