Electronic level alignment at interfaces of molecular materials with inorganic semiconductors
and metals controls many interfacial phenomena. How the intrinsic properties of the …

Organic/inorganic hybrid interfaces play a prominent role in organic (opto) electronics,
heterogeneous catalysis, sensors, and other current fields of technology. The performance …

In this article, we discuss recent progress in theoretical studies on the electronic properties
of organic/metal interfaces, especially on the origin of the interface dipoles. We first discuss …

According to Koopmans theorem, the derivative of the energy of a canonical molecular
orbital (MO) with respect to nuclear coordinates quantifies its bonding/antibonding character …

The orientation of a molecule on a metal surface can impact the performance of electronic
devices fabricated from organic materials. This orientation effect of physiosorbed or weakly …

Interfaces between polycyclic π-electron systems and metals play prominent roles in organic
or graphene-based (opto) electronic devices, in which performance-related parameters …

In this review we summarize our experience gained from several recent ab initio studies
aimed to investigate how the competition between short-ranged chemical and long-ranged …

The accurate description of interface characteristics between organic molecules and metal
surfaces has long been debated in theoretical studies. A well-founded description of …

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 …

Interface energetics are of fundamental importance in organic and molecular electronics. By
combining complementary experimental techniques and first-principles calculations, we …