Hybrid functionals often exhibit a marked improvement over semi-local functionals in the
description of the electronic structure of organic materials. Because short-range hybrid …

Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The
energy level alignment (ELA) of frontier molecular levels relative to the metal Fermi level …

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate
Fermi level at metal-organic interfaces is a fundamental observable of significant practical …

A key quantity for molecule–metal interfaces is the energy level alignment of molecular
electronic states with the metallic Fermi level. We develop and apply an efficient theoretical …

We investigate the molecular acceptors 3, 4, 9, 10-perylene-tetracarboxylic acid dianhydride
(PTCDA), 2, 3, 5, 6-tetrafluoro-7, 7, 8, 8-tetracyanoquinodimethane (F4TCNQ) and 4, 5, 9, 10 …

A unified model, embodying the “pillow” effect and the induced density of interface states
(IDIS) model, is presented for describing the level alignment at a metal/organic interface …

Model donor–acceptor assemblies at metal–organic interfaces, namely, fluorinated copper-
phthalocyanines (F16CuPC) and pentacene (PEN) assemblies on the Au (111) surface …

Using density functional theory and many-body perturbation theory within a GW
approximation, we calculate the electronic structure of a metal-molecule interface consisting …

A review of our theoretical understanding of the band alignment at organic interfaces is
presented with particular emphasis on the metal/organic (MO) case. The unified IDIS …

Hybrid functionals are by now the state-of-the-art for the calculation of electronic properties
of solids within density functional theory. The key to their performance is how a part of Fock …