120 citations · 303 across the 5 of their papers we have counts for
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cond-mat.mtrl-sci2005
Forces and conductances in a single-molecule bipyridine junction
R. Stadler, K. S. Thygesen, K. W. Jacobsen
Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transpor…
cond-mat.mtrl-sci2005
Bayesian Error Estimation in Density Functional Theory
J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen +3
We present a practical scheme for performing error estimates for Density Functional Theory calculations. The approach which is based on ideas from Bayesian statistics involves crea…