Improving Hydrogen Evolution by Mn Doping MoS2 Nanosheets: DFT QTAIM analysis

The right band gaps for the right reason at low computational cost with a Meta-GGA

Covalent functionalization of graphene sheets for plasmid DNA delivery

Gas sensing properties of Fe-decorated monolayer Antimonene

Work functions at interfaces with BAND (video tip of the week, new tutorial)

Much faster vibrational spectra with Mode Refinement (video tip of the week)

Density Functional Theory Study on the Catalytic Dehydrogenation of Methane on MoO3 (010) Surface

2D periodic DFT and hybrid DFT/DFTB – Q&A 18 September

In Situ Switching of Quantum Interference in Molecular Tunneling Junctions

SiC as anode material for sodium ion batteries – a DFT study