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DFT investigation of the mechanism of action of organoiridium (III) complexes as anticancer agents
I Ritacco, N Russo, E Sicilia
Inorganic Chemistry 54 (22), 10801-10810, 2015
422015
Investigation of the inertness to hydrolysis of platinum (IV) prodrugs
I Ritacco, G Mazzone, N Russo, E Sicilia
Inorganic Chemistry 55 (4), 1580-1586, 2016
382016
Density Functional Theory Study and Photocatalytic Activity of ZnO/N-Doped TiO2 Heterojunctions
W Navarra, I Ritacco, O Sacco, L Caporaso, M Farnesi Camellone, ...
The Journal of Physical Chemistry C 126 (16), 7000-7011, 2022
342022
Recent advances in computational design of potent aromatase inhibitors: open-eye on endocrine-resistant breast cancers
A Spinello, I Ritacco, A Magistrato
Expert Opinion on Drug Discovery 14 (10), 1065-1076, 2019
302019
The catalytic mechanism of steroidogenic cytochromes P450 from all-atom simulations: Entwinement with membrane environment, redox partners, and post-transcriptional regulation
A Spinello, I Ritacco, A Magistrato
Catalysts 9 (1), 81, 2019
302019
Post-translational regulation of CYP450s metabolism as revealed by all-atoms simulations of the aromatase enzyme
I Ritacco, A Spinello, E Ippoliti, A Magistrato
Journal of chemical information and modeling 59 (6), 2930-2940, 2019
242019
All-atom simulations disclose how cytochrome reductase reshapes the substrate access/egress routes of its partner CYP450s
I Ritacco, A Saltalamacchia, A Spinello, E Ippoliti, A Magistrato
The journal of physical chemistry letters 11 (4), 1189-1193, 2020
212020
Hydrolysis in acidic environment and degradation of satraplatin: a joint experimental and theoretical investigation
I Ritacco, M Al Assy, MK Abd El-Rahman, SA Fahmy, N Russo, T Shoeib, ...
Inorganic Chemistry 56 (10), 6013-6026, 2017
212017
DFT Investigation of Substitutional and Interstitial Nitrogen-Doping Effects on a ZnO(100)–TiO2(101) Heterojunction
I Ritacco, O Sacco, L Caporaso, MF Camellone
The Journal of Physical Chemistry C 126 (6), 3180-3193, 2022
162022
Unraveling the impact of cysteine-to-serine mutations on the structural and functional properties of Cu (I)-binding proteins
M Pavlin, Z Qasem, H Sameach, L Gevorkyan-Airapetov, I Ritacco, ...
International journal of molecular sciences 20 (14), 3462, 2019
142019
The pivotal role of MBD4–ATP7B in the human Cu(i) excretion path as revealed by EPR experiments and all-atom simulations
Z Qasem, M Pavlin, I Ritacco, L Gevorkyan-Airapetov, A Magistrato, ...
Metallomics 11 (7), 1288-1297, 2019
132019
Spontaneous production of ultrastable reactive oxygen species on titanium oxide surfaces modified with organic ligands
I Ritacco, C Imparato, L Falivene, L Cavallo, A Magistrato, L Caporaso, ...
Advanced Materials Interfaces 8 (17), 2100629, 2021
112021
A boron-containing compound acting on multiple targets against Alzheimer’s disease. Insights from ab initio and molecular dynamics simulations
AG Ritacca, I Ritacco, E Dabbish, N Russo, G Mazzone, E Sicilia
Journal of Chemical Information and Modeling 61 (7), 3397-3410, 2021
92021
Fragmentation pathways analysis for the gas phase dissociation of protonated carnosine-oxaliplatin complexes
I Ritacco, EM Moustafa, E Sicilia, N Russo, T Shoeib
Dalton Transactions 44 (10), 4455-4467, 2015
92015
A green route to platinum N-heterocyclic carbene complexes: mechanism and expanded scope
BP Maliszewski, I Ritacco, M Beliš, II Hashim, NV Tzouras, L Caporaso, ...
Dalton Transactions 51 (16), 6204-6211, 2022
82022
Mass Spectrometric and Computational Investigation of the Protonated Carnosine–Carboplatin Complex Fragmentation
I Ritacco, E Sicilia, T Shoeib, M Korany, N Russo
Inorganic Chemistry 54 (16), 7885-7897, 2015
72015
Engineering of corrosion product-polymer hybrid layers for enhanced CO2 corrosion protection of carbon steel part two: Computational investigation and surface characterisation
D Shaikhah, AG Ritacca, I Ritacco, A Matamorose-Veloza, W Taleb, ...
Polymer 250, 124776, 2022
62022
Straightforward synthesis of [Cu (NHC)(alkynyl)] and [Cu (NHC)(thiolato)] complexes (NHC= N-heterocyclic carbene)
II Hashim, T Scattolin, NV Tzouras, L Bourda, K Van Hecke, I Ritacco, ...
Dalton Transactions 51 (1), 231-240, 2022
62022
Gallium Nitride‐based Materials as Promising Catalysts for CO2 Reduction: A DFT Study on the Effect of CO2 Coverage and the Incorporation of Mg Doping or …
I Ritacco, M Farnesi Camellone, L Caporaso, H Detz, V Butera
ChemCatChem 15 (2), e202201171, 2023
52023
Theoretical determination of the aquation reaction mechanism of cyclometalated benzimidazole Ru (II) and Ir (III) anticancer complexes
F Ponte, I Ritacco, G Mazzone, N Russo, E Sicilia
Inorganica Chimica Acta 470, 325-330, 2018
52018
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