1-17 of 17
Simone Meloni
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

MiMiC: A high-performance framework for multiscale molecular dynamics simulations

Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K. Johnson, David Carrasco-Busturia, Bharath Raghavan, François Mouvet, Angela Acocella, Sambit Das, Vikram Gavini, Davide Mandelli, Emiliano Ippoliti, Simone Meloni, Paolo Carloni, Ursula Rothlisberger, Jógvan Magnus Haugaard Olsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 022501 (2024)
https://doi.org/10.1063/5.0211053
Published: July 2024
View article titled, MiMiC: A high-performance framework for multiscale molecular dynamics simulations
Open the PDF for MiMiC: A high-performance framework for multiscale molecular dynamics simulations in another window
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
Open the PDF for Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective in another window
Journal Articles

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

Editor’s Pick
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
Open the PDF for Heavy pnictogens-based perovskite-inspired materials: Sustainable light-harvesters for indoor photovoltaics in another window
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
Open the PDF for Effect of coarse graining in water models for the study of kinetics and mechanisms of clathrate hydrates nucleation and growth in another window
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
Open the PDF for Classical nucleation of vapor between hydrophobic plates in another window
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
Open the PDF for Focus Article: Theoretical aspects of vapor/gas nucleation at structured surfaces in another window
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
Open the PDF for Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation in another window
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
Open the PDF for Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods in another window
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
Open the PDF for Nucleation of silicon nanoparticles in amorphous silicon dioxide matrices in another window
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
Open the PDF for Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling in another window
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
Open the PDF for Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation in another window
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
Open the PDF for An observable for vacancy characterization and diffusion in crystals in another window
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
Open the PDF for The influence of silicon nanoclusters on the optical properties of a-SiN<sub><em>x</em></sub> samples: A theoretical study in another window
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
Open the PDF for Hydrodynamics from dynamical non‐equilibrium MD in another window
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
Open the PDF for Interface structure and defects of silicon nanocrystals embedded into a - Si O 2 in another window
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
Open the PDF for Efficient particle labeling in atomistic simulations in another window
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
Open the PDF for A novel implicit Newton–Raphson geometry optimization method for density functional theory calculations in another window