221 citations · 250 across the 2 of their papers we have counts for
2 papers
cond-mat.soft2014★ 221 cited
Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion
Timothy C. Moore, Christopher R. Iacovella, Clare McCabe
In this work, an extension to the standard iterative Boltzmann inversion (IBI) method to derive coarse-grained potentials is proposed. It is shown that the inclusion of target data…
cond-mat.mes-hall2012★ 29 cited
Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions
William R. French, Christopher R. Iacovella, Peter T. Cummings
Using an updated simulation tool, we examine molecular junctions comprised of benzene-1,4-dithiolate bonded between gold nanotips, focusing on the importance of environmental facto…