21 citations · 43 across the 4 of their papers we have counts for
4 papers
Polarizable Potentials For Metals: The Density Readjusting Embedded Atom Method (DR-EAM)
Hemanta Bhattarai, Kathie E. Newman, J. Daniel Gezelter
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present…
CO-Induced Restructuring on Stepped Pt Surfaces: A Molecular Dynamics Study
Joseph R. Michalka, Andrew P. Latham, J. Daniel Gezelter
The effects of plateau width and step edge kinking on carbon monoxide (CO)-induced restructuring of platinum surfaces were explored using molecular dynamics (MD) simulations. Plati…
Real space electrostatics for multipoles. III. Dielectric Properties
Madan Lamichhane, Thomas Parsons, Kathie E. Newman +1
In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole inter…
The different facets of ice have different hydrophilicities: Friction at water / ice-I interfaces
Patrick B. Louden, J. Daniel Gezelter
We present evidence that the prismatic and secondary prism facets of ice-I crystals possess structural features that can reduce the effective hydrophilicity of the ice…