4 citations · 6 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2021★ 2 cited
Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost
Emília Valença Ferreira de Aragão, Noelia Faginas-Lago, Yusuf Bramastya Apriliyanto +1
Graphynes are a family of porous carbon allotropes that are viewed as ideal 2D nanofilters. In this present work, the authors have modified the Improved Lennard-Jones (ILJ) semi-em…
physics.chem-ph2021★ 4 cited
A Computational Study of the Reaction Cyanoacetylene and Cyano Radical leading to 2-Butynedinitrile and Hydrogen Radical
Emília Valença Ferreira de Aragão, Noelia Faginas-Lago, Marzio Rosi +3
The present work focuses on the characterization of the reaction between cyanoacetylene and cyano radical by electronic structure calculations of the stationary points along the mi…