284 citations · 529 across the 3 of their papers we have counts for
3 papers
cond-mat.mes-hall2011
First-principles many-body calculations of electronic conduction in thiol- and amine-linked molecules
M. Strange, C. Rostgaard, H. Hakkinen +1
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, and amino anchoring groups is calculated using nonequilibrium Green functions in…
cond-mat.mtrl-sci2010★ 284 cited
Fully selfconsistent GW calculations for molecules
C. Rostgaard, K. W. Jacobsen, K. S. Thygesen
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot GW, Hartree-Fock (HF), and hybrid density functional t…
cond-mat.mtrl-sci2009★ 245 cited
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
J. M. Garcia-Lastra, C. Rostgaard, A. Rubio +1
On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorb…