Sfoglia per Autore
Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations
2023 Rizza, F; Rovaletti, A; Carbone, G; Miyake, T; Greco, C; Cosentino, U
Activation of the N2 molecule by means of low-valence complexes of calcium and magnesium
2023 Rovaletti, A; De Gioia, L; Greco, C; Arrigoni, F
Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes
2023 Rovaletti, A; De Gioia, L; Fantucci, P; Greco, C; Vertemara, J; Zampella, G; Arrigoni, F; Bertini, L
Evaluation of docking procedures reliability in affitins-partners interactions
2022 Ranaudo, A; Cosentino, U; Greco, C; Moro, G; Bonardi, A; Maiocchi, A; Moroni, E
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
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
2022 Rovaletti, A; Ryde, U; Moro, G; Cosentino, U; Greco, C
Can water act as a nucleophile in CO oxidation catalysed by Mo/Cu CO‐dehydrogenase? Answers from theory
2022 Rovaletti, A; Moro, G; Cosentino, U; Ryde, U; Greco, C
Bypassing the statistical limit of singlet generation in sensitized upconversion using fluorinated conjugated systems
2022 Vaghi, L; Rizzo, F; Pedrini, J; Mauri, A; Meinardi, F; Cosentino, U; Greco, C; Monguzzi, A; Papagni, A
Calix[4]arene-Based Sensitizers for Host-Guest Supramolecular Dyads for Solar Energy Conversion in Photoelectrochemical Cells
2022 Decavoli, C; Boldrini, C; Faroldi, F; Baldini, L; Sansone, F; Ranaudo, A; Greco, C; Cosentino, U; Moro, G; Manfredi, N; Abbotto, A
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
2022 Ritacca, A; Rovaletti, A; Moro, G; Cosentino, U; Ryde, U; Sicilia, E; Greco, C
Partition of the Reactive Species of the Suzuki-Miyaura Reaction between Aqueous and Micellar Environments
2022 Ranaudo, A; Greco, C; Moro, G; Zucchi, A; Mattiello, S; Beverina, L; Cosentino, U
Computational study on the structural stability of mutated Affitins
2021 Ranaudo, A; Bonardi, A; Cosentino, U; Greco, C; Moro, G; Moroni, E; Maiocchi, A
QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters
2021 Rovaletti, A; Greco, C; Ryde, U
Triiron clusters derived from dinuclear complexes related to the active site of [Fe-Fe] hydrogenases: Steric effect of the dithiolate bridge on redox properties, a DFT analysis
2021 Schollhammer, P; Elleouet, C; Petillon, F; Arrigoni, F; Greco, C; Hobballah, A; Laurans, M
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
The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and Its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation
2021 Arrigoni, F; Zampella, G; De Gioia, L; Greco, C; Bertini, L
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
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
Dynamical behavior and conformational selection mechanism of the intrinsically disordered sic1 kinase-inhibitor domain
2020 Sala, D; Cosentino, U; Ranaudo, A; Greco, C; Moro, G
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
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