531 citations · 686 across the 3 of their papers we have counts for
3 papers
Surface energies, work functions, and surface relaxations of low index metallic surfaces from first-principles
Nicholas E. Singh-Miller, Nicola Marzari
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalize…
Electrostatics in Periodic Boundary Conditions and Real-space Corrections
Ismaila Dabo, Boris Kozinsky, Nicholas E. Singh-Miller +1
We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference bet…
The Effect of Counterions on the Interactions of Charged Oligothiophenes
Nicholas E. Singh-Miller, Damian A. Scherlis, Nicola Marzari
The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counteri…