15 citations · 32 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2018★ 15 cited
Free energy landscape of sodium solvation into graphite
Ali Kachmar, William A. Goddard
Na is known to deliver very low energy capacity for sodium intercalation compared to Lithium. In this study, we use quantum mechanics based metadynamics simulations to obtain the f…
physics.chem-ph2017★ 15 cited
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…
physics.chem-ph2014★ 2 cited
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…