| 1 |
First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO2 to/from the C-Cluster
Breglia R, Arrigoni F, Sensi M, Greco C, Fantucci P, De Gioia L, Bruschi M
Inorganic Chemistry, 60(1), 387, 2021 |
| 2 |
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations
Breglia R, Greco C, Fantucci P, De Gioia L, Bruschi M
Inorganic Chemistry, 58(1), 279, 2019 |
| 3 |
FeMo Heterobimetallic Dithiolate Complexes: Investigation of Their Electron Transfer Chemistry and Reactivity toward Acids, a Density Functional Theory Rationalization
Bouchard S, Bruschi M, De Gioia L, Le Roy C, Petillon FY, Schollhammer P, Talarmin J
Inorganic Chemistry, 58(1), 679, 2019 |
| 4 |
Redox Potentials of Small Inorganic Radicals and Hexa-Aquo Complexes of First-Row Transition Metals in Water: A DFT Study Based on the Grand Canonical Ensemble
Arrigoni F, Breglia R, De Gioia L, Bruschi M, Fantucci P
Journal of Physical Chemistry A, 123(32), 6948, 2019 |
| 5 |
Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations
Bertini L, Breglia R, Lambrughi M, Fantucci P, De Gioia L, Borsari M, Sola M, Bortolotti CA, Bruschi M
Inorganic Chemistry, 57(1), 86, 2018 |
| 6 |
Interaction of the H-Cluster of FeFe Hydrogenase with Halides
del Barrio M, Sensi M, Fradale L, Bruschi M, Greco C, de Gioia L, Bertini L, Fourmond V, Leger C
Journal of the American Chemical Society, 140(16), 5485, 2018 |
| 7 |
Mechanistic Insight into Electrocatalytic H-2 Production by [Fe-2(CN){mu-CN(Me)(2)}(mu-CO)(CO)(Cp)(2)]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models
Arrigoni F, Bertini L, De Gioia L, Cingolani A, Mazzoni R, Zanotti V, Zampella G
Inorganic Chemistry, 56(22), 13852, 2017 |
| 8 |
Reactivity of the Excited States of the H-Cluster of FeFe Hydrogenases
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, Leger C, Bertini L
Journal of the American Chemical Society, 138(41), 13612, 2016 |
| 9 |
A Diferrous Dithiolate as a Model of the Elusive H-ox(inact) State of the [FeFe] Hydrogenases: An Electrochemical and Theoretical Dissection of Its Redox Chemistry
Chouffai D, Capon JF, De Gioia L, Petillon FY, Schollhammer P, Talarmin J, Zampella G
Inorganic Chemistry, 54(1), 299, 2015 |
| 10 |
DFT Dissection of the Reduction Step in H-2 Catalytic Production by [FeFe]-Hydrogenase-Inspired Models: Can the Bridging Hydride Become More Reactive Than the Terminal Isomer?
Filippi G, Arrigoni F, Bertini L, De Gioia L, Zampella G
Inorganic Chemistry, 54(19), 9529, 2015 |
