| 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 |
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 |
| 4 |
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 |
| 5 |
Excited State Properties of Diiron Dithiolate Hydrides: Implications in the Unsensitized Photocatalysis of H-2 Evolution
Bertini L, Fantucci P, De Gioia L, Zampella G
Inorganic Chemistry, 52(17), 9826, 2013 |
| 6 |
Speciation of Copper-Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex
Bruschi M, Bertini L, Bonacic-Koutecky V, De Gioia L, Mitric R, Zampella G, Fantucci P
Journal of Physical Chemistry B, 116(22), 6250, 2012 |
| 7 |
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective
Greco C, Bruschi M, Fantucci P, Ryde U, De Gioia L
Journal of the American Chemical Society, 133(46), 18742, 2011 |
| 8 |
Near Native-State Conformational Landscape of Psychrophilic and Mesophilic Enzymes: Probing the Folding Funnel Model
Mereghetti P, Riccardi L, Brandsdal BO, Fantucci P, De Gioia L, Papaleo E
Journal of Physical Chemistry B, 114(22), 7609, 2010 |
| 9 |
Functionally Relevant Interplay between the Fe4S4 Cluster and CN-Ligands in the Active Site of [FeFe]-Hydrogenases
Bruschi M, Greco C, Bertini L, Fantucci P, Ryde U, De Gioia L
Journal of the American Chemical Society, 132(14), 4992, 2010 |
| 10 |
DFT/TDDFT Exploration of the Potential Energy Surfaces of the Ground State and Excited States of Fe-2(S2C3H6)(CO)(6): A Simple Functional Model of the [FeFe] Hydrogenase Active Site
Bertini L, Greco C, De Gioia L, Fantucci P
Journal of Physical Chemistry A, 113(19), 5657, 2009 |
