ROVALETTI, ANNA

ROVALETTI, ANNA  

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
Organophosphorous ligands in hydrogenase-inspired iron-based catalysts: A DFT study on the energetics of metal protonation as a function of P-atom substitution 01 - Articolo su rivista 2018 Rovaletti, AGreco, C.
The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase 01 - Articolo su rivista 2019 Rovaletti, ABruschi, MCosentino, UGreco, C +
Theoretical Insights into the Aerobic Hydrogenase Activity of Molybdenum–Copper CO Dehydrogenase 01 - Articolo su rivista 2019 Rovaletti, AnnaBruschi, MaurizioMoro, GiorgioCosentino, UgoGreco, Claudio +
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases 01 - Articolo su rivista 2019 Rovaletti, ABruschi, MMoro, GCosentino, UGreco, C +
QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters 01 - Articolo su rivista 2021 Rovaletti, AnnaGreco, Claudio +
A computational outlook on the catalysis exerted by the unique active site of MoCu CO dehydrogenases 07 - Tesi di dottorato Bicocca post 2009 2021 ROVALETTI, ANNA
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.
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations 01 - Articolo su rivista 2022 Rovaletti, AnnaMoro, GiorgioCosentino, UgoGreco, Claudio +
Can water act as a nucleophile in CO oxidation catalysed by Mo/Cu CO‐dehydrogenase? Answers from theory 01 - Articolo su rivista 2022 Rovaletti, AnnaMoro, GiorgioCosentino, UgoGreco, Claudio +