Barcaro G - Search Results

1

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

2

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

3

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

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

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

6

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

7

New Mechanistic Insights into the Lignin β-O-4 Linkage Acidolysis with Ethylene Glycol Stabilization Aided by Multilevel Computational Chemistry.

De Santi A, Monti S, Barcaro G, Zhang Z, Barta K, Deuss PJ. De Santi A, et al. Among authors: barcaro g. ACS Sustain Chem Eng. 2021 Feb 8;9(5):2388-2399. doi: 10.1021/acssuschemeng.0c08901. Epub 2021 Jan 25. ACS Sustain Chem Eng. 2021. PMID: 33585085 Free PMC article.

8

Diverse Phases of Carbonaceous Materials from Stochastic Simulations.

Monti S, Barcaro G, Goddard WA 3rd, Fortunelli A. Monti S, et al. Among authors: barcaro g. ACS Nano. 2021 Apr 27;15(4):6369-6385. doi: 10.1021/acsnano.0c08029. Epub 2021 Mar 15. ACS Nano. 2021. PMID: 33721495 Free PMC article.

9

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

10

Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation.

Villano A, Barcaro G, Monti S, Barbani N, Rizzo A, Rossin D, Rastaldo R, Giachino C, Cristallini C. Villano A, et al. Among authors: barcaro g. Biomedicines. 2022 Aug 24;10(9):2070. doi: 10.3390/biomedicines10092070. Biomedicines. 2022. PMID: 36140171 Free PMC article.

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