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Simone Meloni

Cette personne n’est plus à l’EPFL

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Publications associées (60)

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Paolo Carloni, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh

We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...

AMER CHEMICAL SOC2019

Dual effect of humidity on cesium lead bromide: enhancement and degradation of perovskite films

Michael Graetzel, Mohammad Ibrahim Dar, Simone Meloni

CsPbBr3 perovskite is highly desired to fabricate many optoelectronic devices: high photovoltage solar cells, tandem solar cells, light-emitting diodes, lasers, photodetectors, field effect transistors etc. However, to realize these applications, resistanc ...

Royal Society of Chemistry2019

Halide Versus Nonhalide Salts: The Effects of Guanidinium Salts on the Structural, Morphological, and Photovoltaic Performances of Perovskite Solar Cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Mohammad Ibrahim Dar, Simone Meloni, Neha Arora

The impacts of halide and nonhalide sources of guanidinium cations, including guanidinium chloride (GCl) ((NH2)(3)CCl) and guanidinium thiocyanate (GTC) ((NH2)(3)CSCN), are comparatively analyzed on the structural, morphological, and photophysical properti ...

WILEY-V C H VERLAG GMBH2019

Measurement of the electron reconstruction efficiency at LHCb

Christoph Frei, Peter Clarke, Aurelio Bay, Minh Tâm Tran, Marc-Olivier Bettler, François Fleuret, Tatsuya Nakada, Guido Haefeli, Niko Neufeld, Olivier Schneider, Hans Dijkstra, Frédéric Teubert, Gerhard Raven, Mingkui Wang, Chitsanu Khurewathanakul, Frédéric Blanc, Matthew Needham, Axel Kuonen, Olivier Göran Girard, Liang Sun, Maxime Schubiger, Thibaud Humair, Xiaoqing Zhou, Hang Yin, Xiaoxue Han, Greig Alan Cowan, Paolo Durante, Guillaume Max Pietrzyk, Matthieu Philippe Luther Marinangeli, Vladislav Balagura, Lino Ferreira Lopes, Zhirui Xu, Mark Tobin, Victor Coco, Violaine Bellée, Juan Federico Esteban Müller, Mirco Dorigo, Yu Zheng, Alexey Boldyrev, Simone Meloni, Maurizio Martinelli, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

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

Michael Graetzel, Ursula Röthlisberger, Amir Hesam Salavati, Negar Ashari Astani, Giulia Palermo, Simone Meloni

Effective masses are calculated for a large variety of perovskites of the form ABX(3) differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We s ...

2017

Entropic stabilization of mixed A-cation ABX3 metal halide perovskites for high performance perovskite solar cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Negar Ashari Astani, Chenyi Yi, Simone Meloni, Jingshan Luo, Ariadni Boziki

ABX(3)-type organic lead halide perovskites currently attract broad attention as light harvesters for solar cells due to their high power conversion efficiency (PCE). Mixtures of formamidinium (FA) with methylammonium (MA) as A-cations show currently the b ...

2016

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

Ursula Röthlisberger, Negar Ashari Astani, Giulia Palermo, Simone Meloni

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

Royal Society of Chemistry2016

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

Ursula Röthlisberger, Beatrice Beyer, Negar Ashari Astani, Simone Meloni, Wolfgang Richard Tress, Feng Gao

Efficient organic solar cells are based on (electron) donor-acceptor heterojunctions. An optically generated excited molecular state (exciton) is dissociated at this junction, forming a charge-transfer (CT) state in an intermediate step before the electron ...

2016

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

Michael Graetzel, Mohammad Khaja Nazeeruddin, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Thomas Moehl, Peng Gao, Yonghui Lee, Simone Meloni, Wolfgang Richard Tress, Marius Franckevicius, Michael Saliba

CH3NH3PbX3 (MAPbX(3)) perovskites have attracted considerable attention as absorber materials for solar light harvesting, reaching solar to power conversion efficiencies above 20%. In spite of the rapid evolution of the efficiencies, the understanding of b ...

Nature Research2016

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

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Gwénolé Jean Jacopin, Mohammad Ibrahim Dar, Simone Meloni, Neha Arora, Ariadni Boziki

Emission characteristics of metal halide perovskites play a key role in the current widespread investigations into their potential uses in optoelectronics and photonics. However, a fundamental understanding of the molecular origin of the unusual blueshift ...

2016

Unraveling the Salvinia Paradox: Design Principles for Submerged Superhydrophobicity

Simone Meloni

The complex structure of the Salvinia molesta is investigated via rare event molecular dynamics simulations. Results show that a hydrophilic/hydrophobic patterning together with a re-entrant geometry control the free energy barriers for bubble nucleation a ...

Wiley-Blackwell2015

Free energies for rare events: Temperature accelerated MD and MC

Simone Meloni

In this article we review a set of methods for exploring the space of a set of collective variables, and to reconstruct the associated Landau free energy in presence of metastabilities: Temperature Accelerated Molecular Dynamics (TAMD), its extension, Temp ...

Springer Heidelberg2015

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

Simone Meloni

For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucle ...

Amer Inst Physics2015

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

Simone Meloni

The string method is a general and flexible strategy to compute the most probable transition path for an activated process (rare event). We apply here the atomistic string method in the density field to the Cassie-Wenzel transition, a central problem in th ...

Amer Inst Physics2015

Nucleation of Silicon Nanoparticles in Amorphous Silicon Dioxide Matrices

Simone Meloni

In this contribution I summarize our research on the formation of nanoparticles embedded in a-SiO2-x matrices. In particular, I focus on the Si diffusion in SiO2-x matrices, and amorphous-to-crystalline phase transition in Si nanoparticles embedded in SiO2 ...

Amer Inst Physics2014

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

Simone Meloni

We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities ...

Amer Inst Physics2014

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

Simone Meloni

The nucleation mechanisms of methane hydrates are studied using well-tempered metadynamics and restrained molecular dynamics. The collective variables we used to follow the process are the methane-methane and methane-water coordination numbers, from which ...

Amer Chemical Soc2014

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

Simone Meloni

The formation of methane-hydrate precursors at large planar water-methane interfaces has been studied using massively parallel molecular dynamics in systems of varying size from around 10 000 to almost 7 x 10(6) molecules. This process took two distinct st ...

Amer Inst Physics2014

Geometry as a Catalyst: How Vapor Cavities Nucleate from Defects

Simone Meloni

The onset of cavitation is strongly enhanced by the presence of rough surfaces or impurities in the liquid. Despite decades of research, the way the geometry of these defects promote the nucleation of bubbles and its effect on the kinetics of the process r ...

Amer Chemical Soc2013

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Simone Meloni

Taylor & Francis2013

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Plamen Hristov Hopchev

Maria Elena Stramaglia

Ana Bárbara Rodrigues Cavalcante

Federico Leo Redi

Michel De Cian

Sebastian Schulte

Veronica Sølund Kirsebom

Aravindhan Venkateswaran

Luis Miguel Garcia Martin

Giovanni Carboni

Zheng Wang

The single electron track-reconstruction efficiency is calibrated using a sample corresponding to 1.3 fb(-1) of pp collision data recorded with the LHCb detector in 2017. This measurement exploits B+ -> J/psi (e(+)e(-))K+ decays, where one of the electrons ...

2019