118 citations · 151 across the 2 of their papers we have counts for
2 papers
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-sci2006★ 118 cited
Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
Jesper Kleis, Bengt I. Lundqvist, David C. Langreth +1
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (…