4 papers
Oxidation State Dynamics and Emerging Patterns in Magnetite
Emre Gürsoy, Gregor B. Vonbun-Feldbauer, Robert H. MeiÃner
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. MeiÃner, 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…
Maximum entropy mediated liquid-to-solid nucleation and transition
Lars Dammann, Richard Kohns, Patrick Huber +1
Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the success…