Geometry optimizations under stress: Graphite to Diamond phase transition (video tip of the week)

Hands-on Workshop German National High Performance Computing Center / Atomistic Simulation Center, 22 March

Parametrizing GFN1-xTB for hybrid perovskites

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

Molecular orbital diagrams with AMSlevels (video tip of the week)

Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks

Hands-on workshop virtual winter school on computational chemistry, 24 February

Automated redox potentials assessment of dyes for photelectrochemical cells

Halide perovskites: efficient & accurate DFTB simulations

Photoinduced Electron Injection in a Fully Solvated Dye-Sensitized TiO2 Photoanode