552 citations · 1.6k across the 6 of their papers we have counts for
6 papers
Machine Learning the Voltage of Electrode Materials in Metal-ion Batteries
Rajendra P. Joshi, Jesse Eickholt, Liling Li +3
Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the di…
Lithium Adsorption on Zigzag Graphene Nanoribbons
Chananate Uthaisar, Veronica Barone, Juan E. Peralta
We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calcula…
Magnetic Exchange Couplings from Noncollinear Spin Density Functional Perturbation Theory
Juan E. Peralta, Veronica Barone
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the to…
Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties
Veronica Barone, Juan E. Peralta
We present theoretical evidence, based on total-energy first-principles calculations, of the existence of spin-polarized states well localized at and extended along the edges of ba…
Half-metallic graphene nanodots
Oded Hod, Veronica Barone, Gustavo E. Scuseria
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bi…
Enhanced Half-Metallicity in Edge-Oxidized Zigzag Graphene Nanoribbons
Oded Hod, Veronica Barone, Juan E. Peralta +1
We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidatio…