Sfoglia per Autore  

Opzioni
Mostrati risultati da 1 a 13 di 13
Titolo Tipologia Data di pubblicazione Autori File
Activation of the N2 molecule by means of low-valence complexes of calcium and magnesium 01 - Articolo su rivista 2023 Rovaletti, AnnaDe Gioia, LucaGreco, ClaudioArrigoni, Federica
Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations 01 - Articolo su rivista 2023 Rizza, FabioRovaletti, AnnaMiyake, ToshikoGreco, ClaudioCosentino, Ugo +
Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes 01 - Articolo su rivista 2023 Rovaletti, AnnaDe Gioia, LucaFantucci, PiercarloGreco, ClaudioVertemara, JacopoZampella, GiuseppeArrigoni, FedericaBertini, Luca
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations 01 - Articolo su rivista 2022 Rovaletti, AnnaMoro, GiorgioCosentino, UgoGreco, Claudio +
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.
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 +
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies 01 - Articolo su rivista 2022 Anna RovalettiGiorgio MoroUgo CosentinoClaudio Greco +
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
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 +
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 +
The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase 01 - Articolo su rivista 2019 Rovaletti, ABruschi, MMoro, GCosentino, UGreco, C
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.
Mostrati risultati da 1 a 13 di 13
Legenda icone

  •  file ad accesso aperto
  •  file disponibili sulla rete interna
  •  file disponibili agli utenti autorizzati
  •  file disponibili solo agli amministratori
  •  file sotto embargo
  •  nessun file disponibile