Meloni S - Search Results

1

Equilibrium and rate constants, and reaction mechanism of the HF dissociation in the HF(H2O)7 cluster by ab initio rare event simulations.

Elena AM, Meloni S, Ciccotti G. Elena AM, et al. Among authors: meloni s. J Phys Chem A. 2013 Dec 12;117(49):13039-50. doi: 10.1021/jp406982h. Epub 2013 Dec 2. J Phys Chem A. 2013. PMID: 24256119

2

Ab initio simulation of carbon clustering on an Ni(111) surface: a model of the poisoning of nickel-based catalysts.

Kalibaeva G, Vuilleumier R, Meloni S, Alavi A, Ciccotti G, Rosei R. Kalibaeva G, et al. Among authors: meloni s. J Phys Chem B. 2006 Mar 2;110(8):3638-46. doi: 10.1021/jp055397d. J Phys Chem B. 2006. PMID: 16494419

3

Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables.

Ciccotti G, Meloni S. Ciccotti G, et al. Among authors: meloni s. Phys Chem Chem Phys. 2011 Apr 7;13(13):5952-9. doi: 10.1039/c0cp01335h. Epub 2011 Feb 21. Phys Chem Chem Phys. 2011. PMID: 21340075

4

Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids.

Orlandini S, Meloni S, Ciccotti G. Orlandini S, et al. Among authors: meloni s. Phys Chem Chem Phys. 2011 Aug 7;13(29):13177-81. doi: 10.1039/c1cp20778d. Epub 2011 Jun 23. Phys Chem Chem Phys. 2011. PMID: 21698337

5

An observable for vacancy characterization and diffusion in crystals.

Geslin PA, Ciccotti G, Meloni S. Geslin PA, et al. Among authors: meloni s. J Chem Phys. 2013 Apr 14;138(14):144103. doi: 10.1063/1.4796322. J Chem Phys. 2013. PMID: 24981524

6

Relaxation of a steep density gradient in a simple fluid: comparison between atomistic and continuum modeling.

Pourali M, Meloni S, Magaletti F, Maghari A, Casciola CM, Ciccotti G. Pourali M, et al. Among authors: meloni s. J Chem Phys. 2014 Oct 21;141(15):154107. doi: 10.1063/1.4897977. J Chem Phys. 2014. PMID: 25338881

7

Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation.

Lauricella M, Meloni S, Liang S, English NJ, Kusalik PG, Ciccotti G. Lauricella M, et al. Among authors: meloni s. J Chem Phys. 2015 Jun 28;142(24):244503. doi: 10.1063/1.4922696. J Chem Phys. 2015. PMID: 26133437

8

Effect of coarse graining in water models for the study of kinetics and mechanisms of clathrate hydrates nucleation and growth.

Lauricella M, Meloni S, Ciccotti G. Lauricella M, et al. Among authors: meloni s. J Chem Phys. 2023 Apr 28;158(16):164501. doi: 10.1063/5.0140951. J Chem Phys. 2023. PMID: 37092879

9

Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation.

Lauricella M, Ghaani MR, Nandi PK, Meloni S, Kvamme B, English NJ. Lauricella M, et al. Among authors: meloni s. J Phys Chem C Nanomater Interfaces. 2022 Apr 7;126(13):6075-6081. doi: 10.1021/acs.jpcc.2c00329. Epub 2022 Mar 24. J Phys Chem C Nanomater Interfaces. 2022. PMID: 35422892 Free PMC article.

10

Accuracy of Molecular Simulation-Based Predictions of k_off Values: A Metadynamics Study.

Capelli R, Lyu W, Bolnykh V, Meloni S, Olsen JMH, Rothlisberger U, Parrinello M, Carloni P. Capelli R, et al. Among authors: meloni s. J Phys Chem Lett. 2020 Aug 6;11(15):6373-6381. doi: 10.1021/acs.jpclett.0c00999. Epub 2020 Jul 24. J Phys Chem Lett. 2020. PMID: 32672983 Free article.

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