| A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of MoCu CO-dehydrogenases A Rovaletti, M Bruschi, G Moro, U Cosentino, U Ryde, C Greco Journal of catalysis 372, 201-205, 2019 | 14 | 2019 |
| Unraveling the reaction mechanism of Mo/Cu CO dehydrogenase using QM/MM calculations AG Ritacca, A Rovaletti, G Moro, U Cosentino, U Ryde, E Sicilia, C Greco ACS Catalysis 12 (12), 7336-7343, 2022 | 11 | 2022 |
| The Challenging in silico Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase A Rovaletti, M Bruschi, G Moro, U Cosentino, C Greco Frontiers in Chemistry 6, 630, 2019 | 11 | 2019 |
| Recent theoretical insights into the oxidative degradation of biopolymers and plastics by metalloenzymes A Rovaletti, L De Gioia, P Fantucci, C Greco, J Vertemara, G Zampella, ... International Journal of Molecular Sciences 24 (7), 6368, 2023 | 9 | 2023 |
| Theoretical insights into the aerobic hydrogenase Activity of Molybdenum–Copper CO Dehydrogenase A Rovaletti, M Bruschi, G Moro, U Cosentino, C Greco, U Ryde Inorganics 7 (11), 135, 2019 | 9 | 2019 |
| QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters A Rovaletti, C Greco, U Ryde Journal of Molecular Modeling 27, 1-11, 2021 | 5 | 2021 |
| Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO‐Dehydrogenase? Answers from Theory A Rovaletti, G Moro, U Cosentino, U Ryde, C Greco ChemPhysChem 23 (8), e202200053, 2022 | 4 | 2022 |
| Organophosphorous ligands in hydrogenase‐inspired iron‐based catalysts: A DFT study on the energetics of metal protonation as a function of P‐atom substitution A Rovaletti, C Greco Journal of Physical Organic Chemistry 31 (1), e3748, 2018 | 4 | 2018 |
| Activation of the N 2 molecule by means of low-valence complexes of calcium and magnesium A Rovaletti, L De Gioia, C Greco, F Arrigoni Dalton Transactions 52 (23), 7966-7974, 2023 | 2 | 2023 |
| Investigations of the electronic-molecular structure of bio-inorganic systems using modern methods of quantum chemistry F Arrigoni, A Rovaletti, L Bertini, R Breglia, L De Gioia, C Greco, ... Inorganica Chimica Acta 532, 120728, 2022 | 1 | 2022 |
| CO oxidation mechanism of silver‐substituted Mo/Cu CO‐dehydrogenase. Analogies and differences to the native enzyme R Anna, G Moro, C Ugo, U Ryde, C Greco ChemPhysChem, e202400293, 2024 | | 2024 |
| Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations F Rizza, A Rovaletti, G Carbone, T Miyake, C Greco, U Cosentino Inorganics 11 (11), 421, 2023 | | 2023 |
| How general is the effect of the bulkiness of organic ligands on the basicity of metal–organic catalysts? H 2-evolving Mo oxides/sulphides as case studies A Rovaletti, U Ryde, G Moro, U Cosentino, C Greco Physical Chemistry Chemical Physics 24 (48), 29471-29479, 2022 | | 2022 |
| A computational outlook on the catalysis exerted by the unique active site of MoCu CO dehydrogenases A Rovaletti Università degli Studi di Milano-Bicocca, 2021 | | 2021 |
