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20102022
most citedA Higher-Accuracy van der Waals Density Functional

2.8k citations · 5.8k across the 21 of their papers we have counts for

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Showing 2012Show all

2 papers · 1 filter

cond-mat.mtrl-sci2012★ 41 cited

Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces

Kyuho Lee, Kristian Berland, Mina Yoon +4

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account…

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…