Sfoglia per Autore
Interaction of the H-cluster of FeFe hydrogenase with halides
2018 del Barrio, M; Sensi, M; Fradale, L; Bruschi, M; Greco, C; de Gioia, L; Bertini, L; Fourmond, V; Léger, C
Quantum Chemistry serving biotechnologies: the interesting case of metalloenzyme active sites
2018 Arrigoni, F; Bertini, L; De Gioia, L; Zampella, G
Copper reduction and dioxygen activation in Cu-amyloid beta peptide complexes: insight from molecular modelling
2018 Arrigoni, F; Prosdocimi, T; Mollica, L; De Gioia, L; Zampella, G; Bertini, L
Towards hydrophobic carminic acid derivatives and their incorporation in polyacrylates
2018 Gabrielli, L; Origgi, D; Zampella, G; Bertini, L; Bonetti, S; Vaccaro, G; Meinardi, F; Simonutti, R; Cipolla, L
Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations
2018 Bertini, L; Breglia, R; Lambrughi, M; Fantucci, P; De Gioia, L; Borsari, M; Sola, M; Bortolotti, C; Bruschi, M
On the photochemistry of Fe2(edt)(CO)4(PMe3)2, a [FeFe]-hydrogenase model: A DFT/TDDFT investigation
2018 Bertini, L; Alberto, M; Arrigoni, F; Vertemara, J; Fantucci, P; Bruschi, M; Zampella, G; De Gioia, L
Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents
2017 Pirillo, J; Mazzone, G; Russo, N; Bertini, L
Photoinhibition of FeFe hydrogenase
2017 Sensi, M; Baffert, C; Fradale, L; Gauquelin, C; Soucaille, P; Meynial Salles, I; Bottin, H; De Gioia, L; Bruschi, M; Fourmond, V; Léger, C; Bertini, L
Mechanistic Insight into Electrocatalytic H2 Production by [Fe2(CN)μ-CN(Me)2(μ-CO)(CO)(Cp)2]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models
2017 Arrigoni, F; Bertini, L; De Gioia, L; Cingolani, A; Mazzoni, R; Zanotti, V; Zampella, G
Comparison of H2 oxidation in [FeFe]-hydrogenases and biomimetic models highlights key stereoelectronic features for catalysis.
2017 Arrigoni, F; Bertini, L; De Gioia, L; Zampella, G
Photocatalytic Hydrogen Evolution Driven by [FeFe] Hydrogenase Models Tethered to Fluorene and Silafluorene Sensitizers
2017 Goy, R; Bertini, L; Rudolph, T; Lin, S; Schulz, M; Zampella, G; Dietzek, B; Schacher, F; DE GIOIA, L; Sakai, K; Weigand, W
On the generation of OH· radical species from H2O2 by Cu(I) amyloid beta peptide model complexes: A DFT investigation
2016 Prosdocimi, T; DE GIOIA, L; Zampella, G; Bertini, L
Reactivity of the Excited States of the H-Cluster of FeFe Hydrogenases
2016 Sensi, M; Baffert, C; Greco, C; Caserta, G; Gauquelin, C; Saujet, L; Fontecave, M; Roy, S; Artero, V; Soucaille, P; Meynial Salles, I; Bottin, H; DE GIOIA, L; Fourmond, V; Léger, C; Bertini, L
A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model
2015 Goy, R; Bertini, L; Elleouet, C; Görls, H; Zampella, G; Talarmin, J; DE GIOIA, L; Schollhammer, P; Apfel, U; Weigand, W
Silicon-Heteroaromatic [FeFe] Hydrogenase Model Complexes: Insight into Protonation, Electrochemical Properties, and Molecular Structures
2015 Goy, R; Bertini, L; Görls, H; DE GIOIA, L; Talarmin, J; Zampella, G; Schollhammer, P; Weigand, W
Excited state properties of a [FeFe] hydrogenase active site models. The Time-Dependent Density Functional Theory theoretical picture
2015 Bertini, L; Prosdocimi, T; Arrigoni, F; Filippi, G; DE GIOIA, L; Zampella, G
DFT Dissection of the Reduction Step in H2 Catalytic Production by [FeFe]-Hydrogenase-Inspired Models: Can the Bridging Hydride Become More Reactive Than the Terminal Isomer?
2015 Filippi, G; Arrigoni, F; Bertini, L; DE GIOIA, L; Zampella, G
Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; A DFT investigation
2014 Sicolo, S; Bruschi, M; Bertini, L; Zampella, G; Filippi, G; Arrigoni, F; DE GIOIA, L; Greco, C
Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compounds
2014 Bertini, L; Bruschi, M; Cosentino, U; Greco, C; Moro, G; Zampella, G; DE GIOIA, L
TDDFT modelling of the CO-photolysis of Fe2(S2C3H6)(CO)6, a model of the [FeFe]-Hydrogenase catalytic site
2014 Bertini, L; Greco, C; Fantucci, P; DE GIOIA, L
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