Ryan-Rhys/Nanoparticle-Systems-Interaction-Potential-Computation

A collection of Python scripts for computing the interaction potential energy profiles in nanoparticle systems including, but not limited to, nanoparticle-electrode ensembles. The two principle forces accounted for in the computations are the Coulombic interactions between dissociated charge-bearing ligands functionalising the surface of the nanoparticles in addition to intrinsic van der Waals forces between the metal cores of the nanoparticles.