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physics.chem-ph2025★ 5 cited
Atomistic Simulations of Oxide-Water Interfaces using Machine Learning Potentials
Jan Elsner, K Nikolas Lausch, Jörg Behler
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor techn…
physics.chem-ph2025
Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water
K. Nikolas Lausch, Redouan El Haouari, Daniel Trzewik +1
Accounting for dispersion interactions is essential in approximate density functional theory (DFT). Often, a correction potential based on the London formula is added, which is dam…