We have developed a classical tool able to sample the configura tion space overcoming the topological constraints of the standard classical molecular dynamics. Our model is based on the charge equilibration proced ure combined with an anisotropic pairwise atomic interactions where an angular dependence, with respect to metal surface, is explicitly taken into account.
A novel charge-equilibration method for self assembly of organics on metal surface
2016
Abstract
We have developed a classical tool able to sample the configura tion space overcoming the topological constraints of the standard classical molecular dynamics. Our model is based on the charge equilibration proced ure combined with an anisotropic pairwise atomic interactions where an angular dependence, with respect to metal surface, is explicitly taken into account.File in questo prodotto:
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