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Mostrati risultati da 41 a 60 di 92
Titolo Tipologia Data di pubblicazione Autori File
Reactivity of the Excited States of the H-Cluster of FeFe Hydrogenases 01 - Articolo su rivista 2016 SENSI, MATTEOGRECO, CLAUDIODE GIOIA, LUCABERTINI, LUCA +
Silicon-Heteroaromatic [FeFe] Hydrogenase Model Complexes: Insight into Protonation, Electrochemical Properties, and Molecular Structures 01 - Articolo su rivista 2015 BERTINI, LUCADE GIOIA, LUCAZAMPELLA, GIUSEPPE +
Excited state properties of a [FeFe] hydrogenase active site models. The Time-Dependent Density Functional Theory theoretical picture 02 - Intervento a convegno 2015 BERTINI, LUCAARRIGONI, FEDERICAFILIPPI, GIULIADE GIOIA, LUCAZAMPELLA, GIUSEPPE +
A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model 01 - Articolo su rivista 2015 BERTINI, LUCAZAMPELLA, GIUSEPPEDE GIOIA, LUCA +
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? 01 - Articolo su rivista 2015 FILIPPI, GIULIAARRIGONI, FEDERICABERTINI, LUCADE GIOIA, LUCAZAMPELLA, GIUSEPPE
On the reactivity of the most efficient iron-based catalyst for CO2 hydrogenation: a DFT picture 02 - Intervento a convegno 2014 Arrigoni, FFilippi, GBertini, LDe Gioia, LZampella, G
Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; A DFT investigation 01 - Articolo su rivista 2014 BRUSCHI, MAURIZIOBERTINI, LUCAZAMPELLA, GIUSEPPEFILIPPI, GIULIAArrigoni, FDE GIOIA, LUCAGRECO, CLAUDIO +
Computational investigation on the spectroscopic properties of thiophene based europium β-diketonate complexes 01 - Articolo su rivista 2014 GRECO, CLAUDIOMORO, GIORGIOBERTINI, LUCACOSENTINO, UGO RENATO +
Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compounds 03 - Contributo in libro 2014 BERTINI, LUCABRUSCHI, MAURIZIOCosentino, UGRECO, CLAUDIOMORO, GIORGIOZAMPELLA, GIUSEPPEDE GIOIA, LUCA
Inhibitors of the Cdc34 acidic loop: A computational investigation integrating molecular dynamics, virtual screening and docking approaches 01 - Articolo su rivista 2014 Arrigoni, ABertini, LDe Gioia, LPapaleo, E.
TDDFT modelling of the CO-photolysis of Fe2(S2C3H6)(CO)6, a model of the [FeFe]-Hydrogenase catalytic site 01 - Articolo su rivista 2014 BERTINI, LUCAGRECO, CLAUDIOFANTUCCI, PIERCARLODE GIOIA, LUCA
Bromoperoxidase activity of amavadin dissected: a DFT investigation 01 - Articolo su rivista 2014 ZAMPELLA, GIUSEPPEDE GIOIA, LUCABERTINI, LUCA
Functional effects on the TDDFT investigations in organometallic photochemistry 02 - Intervento a convegno 2013 BERTINI, LUCABRUSCHI, MAURIZIOGRECO, CLAUDIODE GIOIA, LUCAZAMPELLA, GIUSEPPE +
Computational investigation of proton reduction in [Fe-Fe]-hydrogenase bioinspired complexes: μ-H versus t-H 02 - Intervento a convegno 2013 FILIPPI, GIULIAARRIGONI, FEDERICABERTINI, LUCABRUSCHI, MAURIZIODE GIOIA, LUCAGRECO, CLAUDIOZAMPELLA, GIUSEPPE +
Excited state properties and photochemistry in [FeFe] hydrogenase research area. The Time-Dependent Density Functional Theory theoretical picture 02 - Intervento a convegno 2013 BERTINI, LUCAARRIGONI, FEDERICABRUSCHI, MAURIZIODE GIOIA, LUCAFILIPPI, GIULIAGRECO, CLAUDIOZAMPELLA, GIUSEPPE +
Excited State Properties of Diiron Dithiolate Hydrides: Implications in the Unsensitized Photocatalysis of H2 Evolution 01 - Articolo su rivista 2013 BERTINI, LUCAFANTUCCI, PIERCARLODE GIOIA, LUCAZAMPELLA, GIUSEPPE
DFT investigation of the stereoelectronic factors for efficient H binding and cleavage in the active site of [NiFe]-hydrogenases 02 - Intervento a convegno 2013 BRUSCHI, MAURIZIOGRECO, CLAUDIOBERTINI, LUCAZAMPELLA, GIUSEPPEFANTUCCI, PIERCARLODE GIOIA, LUCA
DFT investigation of binding and redox properties of the Hox state of [FeFe]-hydrogenases 02 - Intervento a convegno 2013 ARRIGONI, FEDERICABERTINI, LUCABRUSCHI, MAURIZIODE GIOIA, LUCAFILIPPI, GIULIAGRECO, CLAUDIOZAMPELLA, GIUSEPPE +
In-silico Modeling of [FeFe]-hydrogenase chemistry 02 - Intervento a convegno 2013 BRUSCHI, MAURIZIOGRECO, CLAUDIOBERTINI, LUCAZAMPELLA, GIUSEPPEFANTUCCI, PIERCARLODE GIOIA, LUCA
Theoretical insights on H2 binding and splitting at [FeFe] and [NiFe] hydrogenase models: a dialogic perspective 02 - Intervento a convegno 2013 GRECO, CLAUDIOBRUSCHI, MAURIZIOBERTINI, LUCADE GIOIA, LUCA
Mostrati risultati da 41 a 60 di 92
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