3 papers
cond-mat.mes-hall2025
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
Anthony Mannino, Graciele M. Arvelos, Kedarsh Kaushik +5
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the…
cond-mat.mtrl-sci2025
Hexagonal ice density dependence on inter atomic distance changes due to nuclear quantum effects
Lucas T. S. de Miranda, Márcio S. Gomes-Filho, Mariana Rossi +2
Hexagonal ice (), the most common structure of ice, displays a variety of fascinating properties. Despite major efforts, a theoretical description of all its properties i…
cond-mat.mtrl-sci2024
Probing Water-Electrified Electrode interfaces: Insights from Au and Pd
Graciele M. Arvelos, Marivi Fernández-Serra, Alexandre R. Rocha +1
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this st…