Barcaro G - Search Results

1

An Atomically Dispersed Mn-Photocatalyst for Generating Hydrogen Peroxide from Seawater via the Water Oxidation Reaction (WOR).

Ren P, Zhang T, Jain N, Ching HYV, Jaworski A, Barcaro G, Monti S, Silvestre-Albero J, Celorrio V, Chouhan L, Rokicińska A, Debroye E, Kuśtrowski P, Van Doorslaer S, Van Aert S, Bals S, Das S. Ren P, et al. Among authors: barcaro g. J Am Chem Soc. 2023 Aug 2;145(30):16584-16596. doi: 10.1021/jacs.3c03785. Epub 2023 Jul 24. J Am Chem Soc. 2023. PMID: 37487055

2

Lignin-Supported Heterogeneous Photocatalyst for the Direct Generation of H₂O₂ from Seawater.

Gopakumar A, Ren P, Chen J, Manzolli Rodrigues BV, Vincent Ching HY, Jaworski A, Doorslaer SV, Rokicińska A, Kuśtrowski P, Barcaro G, Monti S, Slabon A, Das S. Gopakumar A, et al. Among authors: barcaro g. J Am Chem Soc. 2022 Feb 16;144(6):2603-2613. doi: 10.1021/jacs.1c10786. Epub 2022 Feb 7. J Am Chem Soc. 2022. PMID: 35129333

3

Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles.

Barcaro G, Monti S, Sementa L, Carravetta V. Barcaro G, et al. J Chem Theory Comput. 2017 Aug 8;13(8):3854-3861. doi: 10.1021/acs.jctc.7b00445. Epub 2017 Jul 6. J Chem Theory Comput. 2017. PMID: 28640604

4

Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics.

Barcaro G, Monti S, Sementa L, Carravetta V. Barcaro G, et al. J Chem Theory Comput. 2019 Mar 12;15(3):2010-2021. doi: 10.1021/acs.jctc.8b01222. Epub 2019 Feb 20. J Chem Theory Comput. 2019. PMID: 30730740

5

Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics.

Barcaro G, Monti S. Barcaro G, et al. Nanoscale. 2020 Feb 7;12(5):3103-3111. doi: 10.1039/c9nr09381h. Epub 2020 Jan 22. Nanoscale. 2020. PMID: 31965131

6

Π-Π Stacking Complex Induces Three-Component Coupling Reactions To Synthesize Functionalized Amines.

Zhang T, Vanderghinste J, Guidetti A, Doorslaer SV, Barcaro G, Monti S, Das S. Zhang T, et al. Among authors: barcaro g. Angew Chem Int Ed Engl. 2022 Dec 5;61(49):e202212083. doi: 10.1002/anie.202212083. Epub 2022 Nov 9. Angew Chem Int Ed Engl. 2022. PMID: 36227269

7

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. Among authors: barcaro g. J Mater Chem B. 2023 Jun 28;11(25):5870-5881. doi: 10.1039/d3tb00902e. J Mater Chem B. 2023. PMID: 37306738

8

Molecular dynamics simulations of melting and sintering of Si nanoparticles: a comparison of different force fields and computational models.

Sementa L , Barcaro G , Monti S , Carravetta V . Sementa L , et al. Among authors: barcaro g. Phys Chem Chem Phys. 2018 Jan 17;20(3):1707-1715. doi: 10.1039/c7cp07583a. Phys Chem Chem Phys. 2018. PMID: 29265136

9

Experimental and theoretical elucidation of catalytic pathways in TiO₂-initiated prebiotic polymerization.

Barcaro G , Sementa L , Carravetta V , Yano TA , Hara M , Monti S . Barcaro G , et al. Phys Chem Chem Phys. 2019 Mar 6;21(10):5435-5447. doi: 10.1039/c9cp00167k. Phys Chem Chem Phys. 2019. PMID: 30793143

10

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. Among authors: barcaro g. Nanoscale. 2022 Sep 22;14(36):13123-13131. doi: 10.1039/d2nr03941a. Nanoscale. 2022. PMID: 36069262

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