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List of works by Simone Meloni

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

scientific article published on 01 March 2006

An observable for vacancy characterization and diffusion in crystals

scientific article published on 01 April 2013

Cassie–Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations ⬇️

scientific article published on July 10, 2012

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

scientific article published on 01 June 2015

Collective Molecular Mechanisms in the CH3NH3PbI3 Dissolution by Liquid Water.

scientific article published on 7 August 2017

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

scientific article

Effect of the Topology on Wetting and Drying of Hydrophobic Porous Materials

scientific article published in 2022

Efficient particle labeling in atomistic simulations.

scientific article published in March 2007

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

scientific article published on 2 December 2013

Extended Intermolecular Interactions Governing Photocurrent–Voltage Relations in Ternary Organic Solar Cells

scientific article published on 22 September 2016

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

scientific article published on 25 September 2019

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

scientific article

Geometry as a catalyst: how vapor cavities nucleate from defects

scientific article

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

scientific article published on 23 June 2011

Hydrophilicity and Water Contact Angle on Methylammonium Lead Iodide

Intrusion and extrusion of a liquid on nanostructured surfaces ⬇️

scientific article published on 10 November 2016

Ionic polarization-induced current-voltage hysteresis in CH3NH3PbX3 perovskite solar cells

scientific article published on 8 February 2016

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

scientific article published on 01 May 2014

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

scientific article published in March 2015

Metastable Wetting on Superhydrophobic Surfaces: Continuum and Atomistic Views of the Cassie-Baxter–Wenzel Transition ⬇️

scientific article published on November 30, 2012

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

scientific article published on 6 May 2019

Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites.

scientific article published on 28 October 2016

Pore Morphology Determines Spontaneous Liquid Extrusion from Nanopores

scientific article published on 23 January 2019

Pressure control in interfacial systems: Atomistic simulations of vapor nucleation

scientific article published in February 2018

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

scientific article published in October 2014

Self-Recovery Superhydrophobic Surfaces: Modular Design.

scientific article published on 28 November 2017

The interplay among gas, liquid and solid interactions determines the stability of surface nanobubbles

scientific article published on 10 November 2020

Valence and conduction band tuning in halide perovskites for solar cell applications

scientific article

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

scientific article published on 14 December 2021

Wetting and recovery of nano-patterned surfaces beyond the classical picture

scientific article published on 05 November 2019

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