Highlights with ‘BAND’

Screening industrial polymers for lithium–ion batteries electrode materials

Organic polymers are promising electrode materials for lithium ion batteries due to their low solubility, low self-discharge rates, high mechanical strength, great flexibility, superior thermal stability, and versatility. A recent study virtually screens industrial polymers...

Analyzing bonding interactions of molecules on surfaces: Paper & Tutorial

A recent review paper on periodic energy decomposition analysis (pEDA) by Lisa Pecher & Ralf Tonner was widely covered in the media (HLRS, CMFE, EurekAlert). The pEDA calculations enable deep insight in molecule-surface interactions, which...

Understanding Band Structures – “Mirrors of Bonding” in Perovskite Crystals

Band structures are a widely used tool in solid state physics and materials science to analyze the electronic structure of crystalline materials. However, the band structure of materials relevant for actual applications are often rather...

Perovskite Band Structure & COOP Analysis – Advanced Tutorial

Whether you are a solid state physicist thinking of chemistry as too arcane or a chemist puzzled by band structure theory: Try out our new tutorial and learn how to neatly link these two fields,...