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Disclosing gate-opening/closing events inside a flexible metal-organic framework loaded with CO2 by reactive and essential dynamics.
Nanoscale. 2023 Sep 14;15(35):14505-14513. doi: 10.1039/d3nr02760k.
Nanoscale. 2023.
PMID: 37609787
Stability and potential degradation of the α',β'-epoxyketone pharmacophore on ZnO nanocarriers: insights from reactive molecular dynamics and density functional theory calculations.
Trouki C, Monti S, Barcaro G.
Trouki C, et al.
J Mater Chem B. 2023 Jun 28;11(25):5870-5881. doi: 10.1039/d3tb00902e.
J Mater Chem B. 2023.
PMID: 37306738
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Exploring the mechanisms of drug-delivery by decorated ZnO nanoparticles through predictive ReaxFF molecular dynamics simulations.
Trouki C, Barcaro G, Monti S.
Trouki C, et al.
Nanoscale. 2022 Sep 22;14(36):13123-13131. doi: 10.1039/d2nr03941a.
Nanoscale. 2022.
PMID: 36069262
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