48 citations · 48 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2019
Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment from MD simulations
Natasa Vucemilovic-Alagic, Radha D. Banhatti, Robert Stepic +7
This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those p…
cond-mat.mtrl-sci2014★ 48 cited
Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
Daniel Berger, Andrew J. Logsdail, Harald Oberhofer +6
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this inte…