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Journal Articles

Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective

Andrea Le Donne, Josh D. Littlefair, Marco Tortora, Sebastiano Merchiori, Luis Bartolomé, Yaroslav Grosu, Simone Meloni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184709 (2023)
https://doi.org/10.1063/5.0173110
Published: November 2023
View article titled, Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective
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Journal Articles

Heavy pnictogens-based perovskite-inspired materials: Sustainable light-harvesters for indoor photovoltaics

Fabian Schmitz, Ribhu Bhatia, Francesco Lamberti, Simone Meloni, Teresa Gatti
Journal: APL Energy
APL Energy 1, 021502 (2023)
https://doi.org/10.1063/5.0161023
Published: August 2023
View article titled, Heavy pnictogens-based perovskite-inspired materials: Sustainable light-harvesters for indoor photovoltaics
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Journal Articles

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

Marco Lauricella, Simone Meloni, Giovanni Ciccotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164501 (2023)
https://doi.org/10.1063/5.0140951
Published: April 2023
View article titled, Effect of coarse graining in water models for the study of kinetics and mechanisms of clathrate hydrates nucleation and growth
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Journal Articles

Classical nucleation of vapor between hydrophobic plates

Antonio Tinti, Alberto Giacomello, Simone Meloni, Carlo Massimo Casciola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134708 (2023)
https://doi.org/10.1063/5.0140736
Published: April 2023
View article titled, Classical nucleation of vapor between hydrophobic plates
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Journal Articles

Focus Article: Theoretical aspects of vapor/gas nucleation at structured surfaces

Simone Meloni, Alberto Giacomello, Carlo Massimo Casciola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 211802 (2016)
https://doi.org/10.1063/1.4964395
Published: October 2016
View article titled, Focus Article: Theoretical aspects of vapor/gas nucleation at structured surfaces
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Journal Articles

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

Marco Lauricella, Simone Meloni, Shuai Liang, Niall J. English, Peter G. Kusalik, Giovanni Ciccotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 244503 (2015)
https://doi.org/10.1063/1.4922696
Published: June 2015
View article titled, Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation
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Journal Articles

Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods

Alberto Giacomello, Simone Meloni, Marcus Müller, Carlo Massimo Casciola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 104701 (2015)
https://doi.org/10.1063/1.4913839
Published: March 2015
View article titled, Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods
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Includes: Supplementary data
Journal Articles

Nucleation of silicon nanoparticles in amorphous silicon dioxide matrices

Simone Meloni
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1624, 95–103 (2014)
https://doi.org/10.1063/1.4900463
Published: October 2014
View article titled, Nucleation of silicon nanoparticles in amorphous silicon dioxide matrices
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Journal Articles

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

Meisam Pourali, Simone Meloni, Francesco Magaletti, Ali Maghari, Carlo Massimo Casciola, Giovanni Ciccotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 154107 (2014)
https://doi.org/10.1063/1.4897977
Published: October 2014
View article titled, Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling
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Includes: Supplementary data
Journal Articles

Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation

Niall J. English, Marco Lauricella, Simone Meloni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 204714 (2014)
https://doi.org/10.1063/1.4879777
Published: May 2014
View article titled, Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation
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Journal Articles

An observable for vacancy characterization and diffusion in crystals

Pierre-Antoine Geslin, Giovanni Ciccotti, Simone Meloni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 144103 (2013)
https://doi.org/10.1063/1.4796322
Published: April 2013
View article titled, An observable for vacancy characterization and diffusion in crystals
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Journal Articles

The influence of silicon nanoclusters on the optical properties of a-SiNx samples: A theoretical study

Roberto Guerra, Mariella Ippolito, Simone Meloni, Stefano Ossicini
Journal: Applied Physics Letters
Appl. Phys. Lett. 100, 181905 (2012)
https://doi.org/10.1063/1.4711017
Published: May 2012
View article titled, The influence of silicon nanoclusters on the optical properties of a-SiN<sub><em>x</em></sub> samples: A theoretical study
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Journal Articles

Hydrodynamics from dynamical non‐equilibrium MD

Sergio Orlandini, Simone Meloni, Giovanni Ciccotti
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1332, 77–95 (2011)
https://doi.org/10.1063/1.3569488
Published: March 2011
View article titled, Hydrodynamics from dynamical non‐equilibrium MD
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Journal Articles

Interface structure and defects of silicon nanocrystals embedded into a - Si O 2

Mariella Ippolito, Simone Meloni, Luciano Colombo
Journal: Applied Physics Letters
Appl. Phys. Lett. 93, 153109 (2008)
https://doi.org/10.1063/1.2999629
Published: October 2008
View article titled, Interface structure and defects of silicon nanocrystals embedded into a - Si O 2
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Journal Articles

Efficient particle labeling in atomistic simulations

Simone Meloni, Mario Rosati, Luciano Colombo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 126, 121102 (2007)
https://doi.org/10.1063/1.2719690
Published: March 2007
View article titled, Efficient particle labeling in atomistic simulations
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Journal Articles

A novel implicit Newton–Raphson geometry optimization method for density functional theory calculations

Francesco Filippone, Simone Meloni, Michele Parrinello
Journal: The Journal of Chemical Physics
J. Chem. Phys. 115, 636–642 (2001)
https://doi.org/10.1063/1.1377877
Published: July 2001
View article titled, A novel implicit Newton–Raphson geometry optimization method for density functional theory calculations
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