38 citations · 102 across the 6 of their papers we have counts for
6 papers
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…
Potential of monolayer charge
Heigo Ers, Ritums Cepitis, Vladislav B. Ivaništšev
In this letter, we develop the concept of the potential of monolayer charge (PMC). Its main purpose is to serve as the fundamental reference potential for studying charged interfac…
Double layer in ionic liquids: capacitance vs. temperature from atomistic simulations
Heigo Ers, Iuliia V. Voroshylova, Piret Pikma +1
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify the effects of ambient temperature and potential on the differential capacitance. We complem…
Graphene-ionic liquid interfacial potential drop from DFT-MD simulations
Heigo Ers, Meeri Lembinen, Maksim Mišin +3
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essenti…
Performance of SCAN density functional for a set of ionic liquid ion pairs
Karl Karu, Maksin Mišin, Heigo Ers +2
Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical a…
DFT study of ionic liquids adsorption on circumcoronene shaped graphene
Anton Ruzanov, Meeri Lembinen, Heigo Ers +4
Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applicatio…