Organic (opto) electronic materials have received considerable attention due to their
applications in thin-film-transistors, light-emitting diodes, solar cells, sensors, photorefractive …

Surface hybrid inorganic semiconductors photocatalysts with π conjugated structure have
recently been widely used in the field of photocatalytic environmental remediation and …

Luminescence of ferroelectric materials is one important property for technological
applications, such as low-energy electron excitation. However, the vast majority of doped …

Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …

Well-defined organic nanostructures with controllable size and morphology are increasingly
exploited in optoelectronic devices. As promising building blocks, porphyrins have …

The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …

The potential adverse effects of the environmental presence of antibiotics on the ecosystem
demands the development of new methods suitable for accurate detection of these …

The field of hybrid materials has grown so wildly in the last 30 years that writing a
comprehensive review has turned into an impossible mission. Yet, the need for a general …

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 …