109 citations · 296 across the 16 of their papers we have counts for
16 papers
Ultrafast transfer and transient entrapment of photoexcited Mg electron in Mg@C60
Mohamed El-Amine Madjet, Esam Ali, Marcelo Carignano +2
Electron relaxation is studied in endofullerene Mg@C60, after an initial localized photoexcitation in Mg, by nonadiabtic molecular dynamics simulations. To ensure reliability, two…
Order in the ground state of a simple cubic dipole lattice in an external field
S. Ashhab, M. Carignano, M. E. Madjet
Motivated by the presence of a lattice of rotating molecular dipoles in the high temperature phase of methylammonium lead iodide, we investigate the ground state of a simple cubic…
Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites
Arthur Marronnier, Guido Roma, Marcelo Carignano +5
Doping organic metal-halide perovskites with cesium could be the best solution to stabilize highly-efficient perovskite solar cells. The understanding of the respective roles of th…
Domain boundaries in Luttinger-Tisza ordered dipole lattices
S. Ashhab, M. Carignano, M. E. Madjet
Motivated by the recent interest in the possible ordering of the CHNH dipoles in the material CHNHPbI, we investigate the properties of domain boundaries in a s…
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
Ali Kachmar, Marcelo Carignano, Teodoro Laino +2
Understanding lithium solvation and transport in ionic liquids is important due to their possible application in electrochemical devices. Using first-principles simulations aided b…
Dynamic Heterogeneity In The Monoclinic Phase Of CCl
Nirvana B. Caballero, Mariano Zuriaga, Marcelo Carignano +1
Carbon tetrachloride (CCl) is one of the simplest compounds having a translationally stable monoclinic phase while exhibiting a rich rotational dynamics below 226 K. Recent nuc…
Electron Localization and Energy Levels' Oscillations Induced by Controlled Deformation
Fahhad H. Alharbi, Pablo Serra, Marcelo Carignano +1
Manipulating energy levels while controlling the electron localization is an essential step for many applications of confined systems. In this paper we demonstrate how to achieve e…
Thermal effects on CHNHPbI perovskite from ab-initio molecular dynamics simulations
Marcelo A. Carignano, Ali Kachmar, Jürg Hutter
We present a molecular dynamics simulation study of CHNHPbI based on forces calculated from density functional theory. The simulation were performed on model systems ha…
Structure and Dynamics of [PF][P] from Molecular Dynamics Simulations
Marcelo A. Carignano
Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate, [PF][P], is an organic ionic plastic crystal with potential uses as a solid electrolyte in storage and lig…
Molecular kinetics of solid and liquid CHCl
Nirvana B. Caballero, Mariano Zuriaga, Marcelo A. Carignano +1
We present a detailed analysis of the molecular kinetics of CHCl in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determi…
Effective Attractive Range and Viscoelasticity of Colloidal Gels
P. H. S. Santos, O. H. Campanella, M. A. Carignano
We present a simulation study of colloidal particles having very short range attractions. In particular, we investigate the interplay between the effective attractive range and the…
On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
R. G. Pereyra, A. Bermudez di Lorenzo, D. C. Malaspina +1
We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We te…
The water supercooled regime as described by four common water models
David C. Malaspina, Aleida J. Bermudez di Lorenzo, Rodolfo G. Pereyra +2
The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models a temp…
The Plastic and Liquid Phases of CClBr Studied by Molecular Dynamics Simulations
Nirvana Caballero, Mariano Zuriaga, Marcelo Carignano +1
We present a molecular dynamics study of the liquid and plastic crystalline phases of CClBr. We investigated the short-range orientational order using a recently developed clas…
Quantum Confinement and Negative Heat Capacity
Pablo Serra, Marcelo Carignano, Fahhad Alharbi +1
Thermodynamics dictates that the specific heat of a system is strictly non-negative. However, in finite classical systems there are well known theoretical and experimental cases wh…
Monolayers of Diblock Copolymer at the Air-Water Interface: The Attractive Monomer-Surface Case
M. C. Fauré, P. Bassereau, M. A. Carignano +3
We have studied both experimentally and theoretically the surface pressure isotherms of copolymers of polystyrene-polyethyleneoxide (PS-PEO) at the air-water interface. The SCMF (s…