26 citations · 61 across the 5 of their papers we have counts for
5 papers
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-…
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…
The twisting dynamics of large lattice mismatch van der Waals heterostructures
Mengzhou Liao, Andrea Silva, Luojun Du +7
Van der Waals (vdW) homo-/hetero-structures are ideal systems for studying interfacial tribological properties such as structural superlubricity. Previous studies concentrated on t…
Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: a case study of silicon nitride
Ganesh Kumar Nayak, Prashanth Srinivasan, Juraj Todt +3
Amorphous silicon nitride (a-SiN) is a material which has found wide application due to its excellent mechanical and electrical properties. Despite the significant effort devoted i…
Exploring the stability of twisted van der Waals heterostructures
Andrea Silva, Victor E. P. Claerbout, Tomas Polcar +2
Recent research showed that the rotational degree of freedom in stacking 2D materials yields great changes in the electronic properties. Here we focus on an often overlooked questi…