Gas sensing properties of Fe-decorated monolayer Antimonene

Effects of relativity on superheavy dimers

Modeling Li-metal plating at the graphene surface

Parametrizing GFN1-xTB for hybrid perovskites

Thermal Management: Conductivity of 2D Covalent Organic Frameworks with Nanopores

COSMO-RS Aided Design of New, Natural Deep Eutectic Solvents for CO2 Capture

Systems Inorganics: Finding a Needle in a Haystack

Ultalight aerogels from protein aggregate pyrolysis – experiments and ReaxFF simulations

Large-scale self-consistent GW-Bethe-Salpeter-Equation calculations in ADF

A new auxiliary basis set for (almost) all the elements of the periodic table optimized for accurate and fast TDDFT calculations