BREGLIA, RAFFAELLA

BREGLIA, RAFFAELLA  

DIPARTIMENTO DI SCIENZE DELL'AMBIENTE E DELLA TERRA (DEPARTMENT OF EARTH AND ENVIRONMENTAL SCIENCES - DISAT)  

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Titolo Tipologia Data di pubblicazione Autori File
DFT calculations of 57Fe Mössbauer parameters for [FeFe]-hydrogenases models 02 - Intervento a convegno 2014 BREGLIA, RAFFAELLADE GIOIA, LUCAGRECO, CLAUDIOBRUSCHI, MAURIZIO
DFT investigation of the stereoelectronic properties of the [NiFe]-hydrogenases: catalytic cycle and oxidation mechanism 02 - Intervento a convegno 2015 BREGLIA, RAFFAELLAGRECO, CLAUDIODE GIOIA, LUCABRUSCHI, MAURIZIO
DFT investigation of the Ni-A inactive state of the [NiFe]-hydrogenases: inactivation mechanism under aerobic conditions 02 - Intervento a convegno 2015 BREGLIA, RAFFAELLAGRECO, CLAUDIODE GIOIA, LUCABRUSCHI, MAURIZIO
DFT investigation of the CO2 activation at the active site of the Carbon Monoxide Dehydrogenases 02 - Intervento a convegno 2016 BREGLIA, RAFFAELLAGRECO, CLAUDIODE GIOIA, LUCABRUSCHI, MAURIZIO
Computational approaches to the prediction of the redox potentials of iron and copper bioinorganic systems 01 - Articolo su rivista 2016 BRUSCHI, MAURIZIOBREGLIA, RAFFAELLAARRIGONI, FEDERICAFANTUCCI, PIERCARLODE GIOIA, LUCA
Theoretical insights into [NiFe]-hydrogenases oxidation resulting in a slowly reactivating inactive state 01 - Articolo su rivista 2017 BREGLIA, RAFFAELLADE GIOIA, LUCAGRECO, CLAUDIOBRUSCHI, MAURIZIO +
Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: An experimental and theoretical investigation 01 - Articolo su rivista 2017 Breglia, RDe Gioia, LFantucci, PBruschi, M +
A theoretical study on the reactivity of the Mo/Cu-containing carbon monoxide dehydrogenase with dihydrogen 01 - Articolo su rivista 2017 BREGLIA, RAFFAELLABRUSCHI, MAURIZIOCOSENTINO, UGO RENATODE GIOIA, LUCAGRECO, CLAUDIOMORO, GIORGIO +
Quantum-mechanical study of the stereoelectronic and catalytic properties of metallo-enzymes involved in reactions of environmental and technological relevance 07 - Tesi di dottorato Bicocca post 2009 2017 BREGLIA, RAFFAELLA
Theory Related to [FeFe]- and [NiFe]-hydrogenases: Stereoelectronic Properties, H-cluster Oxidation, and Mechanisms for Increasing Oxygen Tolerance 03 - Contributo in libro 2018 Breglia, RDe Gioia, LGreco, CBruschi, M
Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site 01 - Articolo su rivista 2018 Breglia, RGreco, CFantucci, PDe Gioia, LBruschi, M
Catalytic Mechanism of Fungal Lytic Polysaccharide Monooxygenases Investigated by First-Principles Calculations 01 - Articolo su rivista 2018 Bertini, LBreglia, RLambrughi, MFantucci, PDe Gioia, LBruschi, M +
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations 01 - Articolo su rivista 2019 Breglia, RaffaellaGreco, ClaudioFantucci, PiercarloDe Gioia, LucaBruschi, Maurizio
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 01 - Articolo su rivista 2019 Arrigoni, FBreglia, RDe Gioia, LBruschi, MFantucci, P
The large subunit of the regulatory [NiFe]-hydrogenase from Ralstonia eutropha – A minimal hydrogenase? 01 - Articolo su rivista 2020 Breglia, RaffaellaGreco, Claudio +
Rational Design of Fe2(μ-PR2)2(L)6 Coordination Compounds Featuring Tailored Potential Inversion 01 - Articolo su rivista 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 01 - Articolo su rivista 2020 Arrigoni, FedericaBertini, LucaBreglia, RaffaellaGreco, ClaudioDe Gioia, LucaZampella, Giuseppe
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 01 - Articolo su rivista 2021 Breglia, RaffaellaArrigoni, FedericaSensi, MatteoGreco, ClaudioFantucci, PiercarloDe Gioia, LucaBruschi, Maurizio
Investigations of the electronic-molecular structure of bio-inorganic systems using modern methods of quantum chemistry 01 - Articolo su rivista 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 01 - Articolo su rivista 2022 Perilli, DBreglia, RDi Valentin, C