most citedTowards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure

118 citations · 151 across the 2 of their papers we have counts for

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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 (…