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ItalianoGARAVELLI, MARCO
Pubblicazioni
Risultati 1 - 20 di 94 (tempo di esecuzione: 0.001 secondi).
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | |
|---|---|---|---|---|---|---|
| 1 | A Global Investigation of Excited State Surfaces within Time-Dependent Density-Functional Response Theory | M. Wanko; M. Garavelli; F. Bernardi; T. A. Niehaus; T. Frauenheim; M. Elstner | 2004 | THE JOURNAL OF CHEMICAL PHYSICS | 1.01 Articolo in rivista | |
| 2 | A New Formulation of the Phase Change Approach in the Theory of Conical Intersections | M. Robb; M. Garavelli; S. Vanni | 2008 | CHEMICAL PHYSICS | 1.01 Articolo in rivista | |
| 3 | A Theoretical Study of the Lowest Electronic States of azobenzene: The role of torsion coordinate in the cis-trans photoisomerization | L. Gagliardi; G. Orlandi; F. Bernardi; A. Cembran; M. Garavelli | 2004 | THEORETICAL CHEMISTRY ACCOUNTS | 1.01 Articolo in rivista | |
| 4 | A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction | P. Altoè; M. Stenta; A. Bottoni; M. Garavelli | 2007 | THEORETICAL CHEMISTRY ACCOUNTS | 1.01 Articolo in rivista | |
| 5 | Ab initio Investigation to Model Stilbene Photo-Physical Properties by Combining CC2 Topological Investigation and CASPT2 Energy Corrections | Tomasello, Gaia; Altoè, P.; Garavelli, Marco; Orlandi, Giorgio | 2007 | American Institute Of Physics | 4.01 Contributo in Atti di convegno | |
| 6 | Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level | I. Conti; P. Altoe`; M. Stenta; M. Garavelli; G. Orlandi | 2010 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1.01 Articolo in rivista | |
| 7 | An ab initio Study of Decay Mechanism of Adenine: the Facile Path of the Amino NH Bond Cleavage | Conti, Irene; Garavelli, Marco; Orlandi, Giorgio | 2007 | American Institute Of Physics | 4.01 Contributo in Atti di convegno | |
| 8 | An aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of Bacteriorhodopsin proton-pumping | P. Altoè; A. Cembran; M. Olivucci; M. Garavelli | 2010 | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 1.01 Articolo in rivista | |
| 9 | Azobenzene cis-trans Photoisomerization Mechanism: Characterization of the Decay Ways from the Lowest pipi* Absorbing Singlet State | Conti, Irene; Garavelli, Marco; Orlandi, Giorgio | 2007 | American Institute Of Physics | 4.01 Contributo in Atti di convegno | |
| 10 | Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles | Artur Nenov;Ivan Rivalta;Shaul Mukamel;Marco Garavelli | 2014 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | 1.01 Articolo in rivista | |
| 11 | CASSCF/Amber parameterization of the Lys296-Retinal-Glu113 rhodopsin chromophore-counterion system | N. Ferré; A. Cembran; M. Garavelli; M. Olivucci | 2004 | THEORETICAL CHEMISTRY ACCOUNTS | 1.01 Articolo in rivista | |
| 12 | Catalytic Mechanism of Diaminopimelate Epimerase: A QM/MM Investigation | M. Stenta; M. Calvaresi; P. Altoè; D. Spinelli; M. Garavelli; R. Galeazzi; A. Bottoni | 2009 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 1.01 Articolo in rivista | |
| 13 | COBRAMM (part 2): an Overview on Some Computational Details; Geometry Optimization, Frequency Calculation, Analysis of the Results | Stenta, Marco; Altoè, P.; Bottoni, Andrea; Garavelli, Marco | 2007 | American Institute Of Physics | 4.01 Contributo in Atti di convegno | |
| 14 | COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations | GARAVELLI, NENOV, RIVALTA, WEINGART, ALTOE', SEGARRA-MARTI, DOKUKINA IRINA | 2018 | JOURNAL OF MOLECULAR MODELING | 1.01 Articolo in rivista | |
| 15 | COBRAMM: A Tunable QM/MM Approach to Complex Molecular Architectures. Modelling the Excited and Ground State Properties of Sized Molecular Systems | Altoè, P.; Stenta, Marco; Bottoni, Andrea; Garavelli, Marco | 2007 | American Institute Of Physics | 4.01 Contributo in Atti di convegno | |
| 16 | Common catalytic features among cofactor independent racemases and epimerases: A computational perspective | Stenta M.; Altoe P.; Dal Peraro M.; Garavelli M.; Bottoni A. | 2010 | ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY | ACS | 4.02 Riassunto (Abstract) |
| 17 | Computation of photochemical reaction mechanisms in organic chemistry | Garavelli, Marco; Bernardi, Fernando; Cembran, Alessandro | 2005 | Elsevier | 2.01 Capitolo / saggio in libro | |
| 18 | Computational Clues for a New Mechanism in the Glycosylase Activity of the Human DNA Repair Protein hOGG1. A Generalized Paradigm for Purine-Repairing Systems? | Matteo Calvaresi; Andrea Bottoni; Marco Garavelli | 2007 | JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL | 1.01 Articolo in rivista | |
| 19 | Computational DFT Investigation of Vicinal Amide Group Anchimeric Assistance in Ether Cleavage | M. Calvaresi; S. Rinaldi; A. Arcelli; M. Garavelli | 2008 | JOURNAL OF ORGANIC CHEMISTRY | 1.01 Articolo in rivista | |
| 20 | Computational Evidence for the Catalytic Mechanism of Glutaminyl Cyclase. A DFT Investigation | M. Calvaresi; M. Garavelli; A. Bottoni | 2008 | PROTEINS | 1.01 Articolo in rivista |
Dettaglio
GARAVELLI, MARCO
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Docenti di ruolo di Ia fascia
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