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physics.chem-ph2025
GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates
Indranil Mal, Milan Kočí, Paolo Nicolini +1
We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-…
cond-mat.mtrl-sci2025
Avalanche Dynamics in Stick-Slip Cutting of Molybdenum Disulfide
Pawel Koczanowski, Paolo Nicolini, Hesam Khaksar +1
We have investigated nanoscale wear on multilayered MoS2, the flagship transition metal dichalcogenide, by elastically driving sharp diamond tips under normal loads sufficient to i…