54 citations · 174 across the 6 of their papers we have counts for
Showing cond-mat.mtrl-sciShow all
3 papers · 1 filter
cond-mat.mtrl-sci2012★ 28 cited
Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid
Kyuho Lee, Brian Kolb, T. Thonhauser +2
We report first-principles calculations for a ferroelectric organic crystal of phenazine and chloranilic acid molecules. Weak intermolecular interactions are properly treated by us…
cond-mat.mtrl-sci2011★ 33 cited
Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate
Qi Li, Brian Kolb, Guillermo Roman-Perez +5
We present ab initio results at the density functional theory level for the energetics and kinetics of H_2 and CH_4 in the SI clathrate hydrate. Our results complement a recent art…
cond-mat.mtrl-sci2011★ 51 cited
Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory
A. Bil, B. Kolb, R. Atkinson +3
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive in…