105 citations · 166 across the 3 of their papers we have counts for
3 papers
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★ 105 cited
Wannier-based calculation of the orbital magnetization in crystals
M. G. Lopez, David Vanderbilt, T. Thonhauser +1
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi su…
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…