BREGLIA, RAFFAELLA
BREGLIA, RAFFAELLA
DIPARTIMENTO DI SCIENZE DELL'AMBIENTE E DELLA TERRA (DEPARTMENT OF EARTH AND ENVIRONMENTAL SCIENCES - DISAT)
DFT calculations of 57Fe Mössbauer parameters for [FeFe]-hydrogenases models
2014 Breglia, R; DE GIOIA, L; Greco, C; Bruschi, M
DFT investigation of the Ni-A inactive state of the [NiFe]-hydrogenases: inactivation mechanism under aerobic conditions
2015 Breglia, R; Greco, C; DE GIOIA, L; Bruschi, M
DFT investigation of the stereoelectronic properties of the [NiFe]-hydrogenases: catalytic cycle and oxidation mechanism
2015 Breglia, R; Greco, C; DE GIOIA, L; Bruschi, M
DFT investigation of the CO2 activation at the active site of the Carbon Monoxide Dehydrogenases
2016 Breglia, R; Greco, C; DE GIOIA, L; Bruschi, M
Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems
2016 Bruschi, M; Breglia, R; Arrigoni, F; Fantucci, P; DE GIOIA, L
Quantum-mechanical study of the stereoelectronic and catalytic properties of metallo-enzymes involved in reactions of environmental and technological relevance
2017 Breglia, R
Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: An experimental and theoretical investigation
2017 Magrì, A; Tabbì, G; Breglia, R; De Gioia, L; Fantucci, P; Bruschi, M; Bonomo, R; La Mendola, D
Theoretical insights into [NiFe]-hydrogenases oxidation resulting in a slowly reactivating inactive state
2017 Breglia, R; Ruiz Rodriguez, M; Vitriolo, A; Gonzàlez Laredo, R; DE GIOIA, L; Greco, C; Bruschi, M
A theoretical study on the reactivity of the Mo/Cu-containing carbon monoxide dehydrogenase with dihydrogen
2017 Breglia, R; Bruschi, M; Cosentino, U; DE GIOIA, L; Greco, C; Miyake, T; Moro, G
Theory Related to [FeFe]- and [NiFe]-hydrogenases: Stereoelectronic Properties, H-cluster Oxidation, and Mechanisms for Increasing Oxygen Tolerance
2018 Breglia, R; De Gioia, L; Greco, C; Bruschi, M
Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site
2018 Breglia, R; Greco, C; Fantucci, P; De Gioia, L; Bruschi, M
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
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
2019 Arrigoni, F; Breglia, R; De Gioia, L; Bruschi, M; Fantucci, P
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations
2019 Breglia, R; Greco, C; Fantucci, P; De Gioia, L; Bruschi, M
Rational Design of Fe2(μ-PR2)2(L)6 Coordination Compounds Featuring Tailored Potential Inversion
2020 Arrigoni, F; Rizza, F; Vertemara, J; Breglia, R; Greco, C; Bertini, L; Zampella, G; De Gioia, L
Catalytic H2 evolution/oxidation in [FeFe]-hydrogenase biomimetics: account from DFT on the interplay of related issues and proposed solutions
2020 Arrigoni, F; Bertini, L; Breglia, R; Greco, C; De Gioia, L; Zampella, G
The large subunit of the regulatory [NiFe]-hydrogenase from Ralstonia eutropha – A minimal hydrogenase?
2020 Caserta, G; Lorent, C; Ciaccafava, A; Keck, M; Breglia, R; Greco, C; Limberg, C; Hildebrandt, P; Cramer, S; Zebger, I; Lenz, O
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
2021 Breglia, R; Arrigoni, F; Sensi, M; Greco, C; Fantucci, P; De Gioia, L; Bruschi, M
Investigations of the electronic-molecular structure of bio-inorganic systems using modern methods of quantum chemistry
2022 Arrigoni, F; Rovaletti, A; Bertini, L; Breglia, R; De Gioia, L; Greco, C; Vertemara, J; Zampella, G; Fantucci, P
Using Coordination Chemistry Concepts to Unravel Electronic Properties of SACs in Bidimensional Materials
2022 Perilli, D; Breglia, R; Di Valentin, C