382 citations · 639 across the 11 of their papers we have counts for
Showing 2024Show all
2 papers · 1 filter
physics.comp-ph2024
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…
cond-mat.mtrl-sci2024
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…