54 citations · 174 across the 6 of their papers we have counts for
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cond-mat.soft2011★ 54 cited
vdW-DF Study of energetic, structural, and vibrational properties of small water clusters and ice Ih
Brian Kolb, T. Thonhauser
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examin…
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…