18 citations · 29 across the 4 of their papers we have counts for
3 papers · 1 filter
Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations
Kateryna Goloviznina, Johann Fleischhaker, Tobias Binninger +6
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, therm…
Multi-scale simulation of the adsorption of lithium ion on graphite surface: from Quantum Monte Carlo to Molecular Density Functional Theory
Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu +3
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is n…
Tuning the Electronic Structure of Anatase Through Fluorination
Dario Corradini, Damien Dambournet, Mathieu Salanne
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\…