109 citations · 296 across the 16 of their papers we have counts for
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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…
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…
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…