Electronic energy level alignment at metal-molecule interfaces with aGWapproach

Electronic level alignment at a metal-molecule interface from a short-range hybrid functional

(2011) Ariel Biller et al.   JOURNAL OF CHEMICAL PHYSICS

Transport properties of molecular junctions from many-body perturbation theory

(2011) T. Rangel et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Simple Approximate Physical Orbitals forGWQuasiparticle Calculations

(2011) Georgy Samsonidze et al.   PHYSICAL REVIEW LETTERS

Anomalous molecular orbital variation upon adsorption on a wide band gap insulator

(2010) Wei Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance

(2010) M. Dell’Angela et al.   NANO LETTERS

Quasiparticle self-consistent GW calculation of the work functions of Al(111), Al(100), and Al(110)

(2010) Sergey V. Faleev et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach

(2010) Bi-Ching Shih et al.   PHYSICAL REVIEW LETTERS

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Molecular electronics with single molecules in solid-state devices

(2009) Kasper Moth-Poulsen et al.   Nature Nanotechnology

Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

(2009) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW B

Controlling Polarization at Insulating Surfaces: Quasiparticle Calculations for Molecules Adsorbed on Insulator Films

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

(2009) Kristian S. Thygesen et al.   PHYSICAL REVIEW LETTERS

Electronic Characterization of Si(100)-Bound Alkyl Monolayers Using Kelvin Probe Force Microscopy

(2008) I. Magid et al.   Journal of Physical Chemistry C

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

(2008) R. Shaltaf et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS