GARAVELLI, MARCO
GARAVELLI, MARCO
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Docenti di ruolo di Ia fascia
A Global Investigation of Excited State Surfaces within Time-Dependent Density-Functional Response Theory
2004-01-01 M. Wanko; M. Garavelli; F. Bernardi; T. A. Niehaus; T. Frauenheim; M. Elstner
A New Formulation of the Phase Change Approach in the Theory of Conical Intersections
2008-01-01 M. Robb; M. Garavelli; S. Vanni
A Theoretical Study of the Lowest Electronic States of azobenzene: The role of torsion coordinate in the cis-trans photoisomerization
2004-01-01 L. Gagliardi; G. Orlandi; F. Bernardi; A. Cembran; M. Garavelli
A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction
2007-01-01 P. Altoè; M. Stenta; A. Bottoni; M. Garavelli
Ab initio Investigation to Model Stilbene Photo-Physical Properties by Combining CC2 Topological Investigation and CASPT2 Energy Corrections
2007-01-01 Tomasello, Gaia; Altoè, P.; Garavelli, Marco; Orlandi, Giorgio
Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach
2014-01-01 Ivan Rivalta; Artur Nenov; Giulio Cerullo; Shaul Mukamel; Marco 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
2007-01-01 A. Cembran; R. González-Luque; L. Serrano-Andrés; M. Merchán; M. Garavelli
Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level
2010-01-01 I. Conti; P. Altoe`; M. Stenta; M. Garavelli; G. Orlandi
An ab initio Study of Decay Mechanism of Adenine: the Facile Path of the Amino NH Bond Cleavage
2007-01-01 Conti, Irene; Garavelli, Marco; Orlandi, Giorgio
An aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of Bacteriorhodopsin proton-pumping
2010-01-01 P. Altoè; A. Cembran; M. Olivucci; M. Garavelli
Analysis of the vibronic structure of the: Trans -stilbene fluorescence and excitation spectra: The S0 and S1 PES along the CeCe and Ce-Cph torsions
2017-01-01 Orlandi, Giorgio; Garavelli, Marco; Zerbetto, Francesco
Azobenzene cis-trans Photoisomerization Mechanism: Characterization of the Decay Ways from the Lowest pipi* Absorbing Singlet State
2007-01-01 Conti, Irene; Garavelli, Marco; Orlandi, Giorgio
beta-Pseudopeptide foldamers. The homo-oligomers of (4R)-(2-oxo-1,3-oxazolidin-4-yl)-acetic acid (D-Oxac)
2004-01-01 Luppi G.; Galeazzi R.; Garavelli M.; Formaggio F.; Tomasini C.
Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles
2014-01-01 Artur Nenov;Ivan Rivalta;Shaul Mukamel;Marco Garavelli
Bimetallic Co-M (M = Cu, Ag, and Au) Carbonyl Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Structures, Computational Investigation, and Catalysis for Ammonia Borane Dehydrogenation
2021-01-01 Cesari C.; Berti B.; Calcagno F.; Lucarelli C.; Garavelli M.; Mazzoni R.; Rivalta I.; Zacchini S.
Boron-doped polycyclic aromatic hydrocarbons: A molecular set revealing the interplay between topology and singlet fission propensity
2020-01-01 Stoycheva J.; Tadjer A.; Garavelli M.; Spassova M.; Nenov A.; Romanova J.
Can Simple Enones Be Useful Partners for the Catalytic Stereoselective Alkylation of Indoles
2004-01-01 Bandini Marco; Fagioli Matteo; Garavelli Marco; Melloni Alfonso; Trigari Valerio; Umani-Ronchi Achille
CASSCF/Amber parameterization of the Lys296-Retinal-Glu113 rhodopsin chromophore-counterion system
2004-01-01 N. Ferré; A. Cembran; M. Garavelli; M. Olivucci
Catalytic Mechanism of Diaminopimelate Epimerase: A QM/MM Investigation
2009-01-01 M. Stenta; M. Calvaresi; P. Altoè; D. Spinelli; M. Garavelli; R. Galeazzi; A. Bottoni
COBRAMM (part 1): a Tunable QM/MM Approach to Chemical Reactivity, Structure and Physico-Chemical Properties Prediction
2007-01-01 Altoè, P.; Stenta, Marco; Bottoni, Andrea; Garavelli, Marco
| Titolo | Autore(i) | Anno | Periodico | Editore | Tipo | File |
|---|---|---|---|---|---|---|
| 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 | 2004-01-01 | THE JOURNAL OF CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | - |
| A New Formulation of the Phase Change Approach in the Theory of Conical Intersections | M. Robb; M. Garavelli; S. Vanni | 2008-01-01 | CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | - |
| 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 | 2004-01-01 | THEORETICAL CHEMISTRY ACCOUNTS | - | 1.01 Articolo in rivista | - |
| A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction | P. Altoè; M. Stenta; A. Bottoni; M. Garavelli | 2007-01-01 | THEORETICAL CHEMISTRY ACCOUNTS | - | 1.01 Articolo in rivista | - |
| 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 | 2007-01-01 | - | American Institute Of Physics | 4.01 Contributo in Atti di convegno | - |
| Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach | Ivan Rivalta; Artur Nenov; Giulio Cerullo; Shaul Mukamel; Marco Garavelli | 2014-01-01 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | - | 1.01 Articolo in rivista | - |
| About the Intrinsic Photochemical Properties of the 11-cis Retinal Chromophore: Computational Clues for a Trap State and a Lever Effect in Rhodopsin Catalysis | A. Cembran; R. González-Luque; L. Serrano-Andrés; M. Merchán; M. Garavelli | 2007-01-01 | THEORETICAL CHEMISTRY ACCOUNTS | - | 1.01 Articolo in rivista | - |
| Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level | I. Conti; P. Altoe`; M. Stenta; M. Garavelli; G. Orlandi | 2010-01-01 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | - |
| An ab initio Study of Decay Mechanism of Adenine: the Facile Path of the Amino NH Bond Cleavage | Conti, Irene; Garavelli, Marco; Orlandi, Giorgio | 2007-01-01 | - | American Institute Of Physics | 4.01 Contributo in Atti di convegno | - |
| 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 | 2010-01-01 | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - | 1.01 Articolo in rivista | - |
| Analysis of the vibronic structure of the: Trans -stilbene fluorescence and excitation spectra: The S0 and S1 PES along the CeCe and Ce-Cph torsions | Orlandi, Giorgio; Garavelli, Marco; Zerbetto, Francesco | 2017-01-01 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - | 1.01 Articolo in rivista | - |
| Azobenzene cis-trans Photoisomerization Mechanism: Characterization of the Decay Ways from the Lowest pipi* Absorbing Singlet State | Conti, Irene; Garavelli, Marco; Orlandi, Giorgio | 2007-01-01 | - | American Institute Of Physics | 4.01 Contributo in Atti di convegno | - |
| beta-Pseudopeptide foldamers. The homo-oligomers of (4R)-(2-oxo-1,3-oxazolidin-4-yl)-acetic acid (D-Oxac) | Luppi G.; Galeazzi R.; Garavelli M.; Formaggio F.; Tomasini C. | 2004-01-01 | ORGANIC & BIOMOLECULAR CHEMISTRY | - | 1.01 Articolo in rivista | - |
| Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles | Artur Nenov;Ivan Rivalta;Shaul Mukamel;Marco Garavelli | 2014-01-01 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | - | 1.01 Articolo in rivista | - |
| Bimetallic Co-M (M = Cu, Ag, and Au) Carbonyl Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Structures, Computational Investigation, and Catalysis for Ammonia Borane Dehydrogenation | Cesari C.; Berti B.; Calcagno F.; Lucarelli C.; Garavelli M.; Mazzoni R.; Rivalta I.; Zacchini S. | 2021-01-01 | ORGANOMETALLICS | - | 1.01 Articolo in rivista | - |
| Boron-doped polycyclic aromatic hydrocarbons: A molecular set revealing the interplay between topology and singlet fission propensity | Stoycheva J.; Tadjer A.; Garavelli M.; Spassova M.; Nenov A.; Romanova J. | 2020-01-01 | THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - | 1.01 Articolo in rivista | - |
| Can Simple Enones Be Useful Partners for the Catalytic Stereoselective Alkylation of Indoles | Bandini Marco; Fagioli Matteo; Garavelli Marco; Melloni Alfonso; Trigari Valerio; Umani-Ronchi Achille | 2004-01-01 | JOURNAL OF ORGANIC CHEMISTRY | - | 1.01 Articolo in rivista | - |
| CASSCF/Amber parameterization of the Lys296-Retinal-Glu113 rhodopsin chromophore-counterion system | N. Ferré; A. Cembran; M. Garavelli; M. Olivucci | 2004-01-01 | THEORETICAL CHEMISTRY ACCOUNTS | - | 1.01 Articolo in rivista | - |
| Catalytic Mechanism of Diaminopimelate Epimerase: A QM/MM Investigation | M. Stenta; M. Calvaresi; P. Altoè; D. Spinelli; M. Garavelli; R. Galeazzi; A. Bottoni | 2009-01-01 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - | 1.01 Articolo in rivista | - |
| COBRAMM (part 1): a Tunable QM/MM Approach to Chemical Reactivity, Structure and Physico-Chemical Properties Prediction | Altoè, P.; Stenta, Marco; Bottoni, Andrea; Garavelli, Marco | 2007-01-01 | - | American Institute Of Physics | 4.01 Contributo in Atti di convegno | - |