15 citations · 15 across the 2 of their papers we have counts for
6 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…
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…