ROVALETTI, ANNA
ROVALETTI, ANNA
DIPARTIMENTO DI SCIENZE DELL'AMBIENTE E DELLA TERRA (DEPARTMENT OF EARTH AND ENVIRONMENTAL SCIENCES - DISAT)
Organophosphorous ligands in hydrogenase-inspired iron-based catalysts: A DFT study on the energetics of metal protonation as a function of P-atom substitution
2018 Rovaletti, A; Greco, C
The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase
2019 Rovaletti, A; Bruschi, M; Moro, G; Cosentino, U; Greco, C
Theoretical Insights into the Aerobic Hydrogenase Activity of Molybdenum–Copper CO Dehydrogenase
2019 Rovaletti, A; Bruschi, M; Moro, G; Cosentino, U; Greco, C; Ryde, U
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
2019 Rovaletti, A; Bruschi, M; Moro, G; Cosentino, U; Ryde, U; Greco, C
A computational outlook on the catalysis exerted by the unique active site of MoCu CO dehydrogenases
2021 Rovaletti, 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
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
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
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
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
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