382 citations · 639 across the 11 of their papers we have counts for
4 papers · 1 filter
Oxidation State Dynamics and Emerging Patterns in Magnetite
Emre Gürsoy, Gregor B. Vonbun-Feldbauer, Robert H. Meißner
Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculati…
Defect migration in supercrystalline nanocomposites
Dmitry Lapkin, Cong Yan, Emre Gürsoy +18
Supercrystalline nanocomposites (SCNCs) are nanostructured hybrid materials with unique emergent functional properties. Given their periodically arranged building blocks, they also…
Atomistic modeling of functionalized magnetite surfaces with oxidation states
Emre Gürsoy, Robert H. Meißner, Gregor B. Vonbun-Feldbauer
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based met…
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…