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

Fast and accurate correlation energies with RPA + SOSEX

New high-performance electrolyte for Mg-based batteries

Spin Orbit Coupling in Charge Transfer States

Fundamental Insights in Novel Graphene-Glassy Carbon Hybrid Materials with ReaxFF

Understanding hygrothermal degradation of crosslinked epoxy polymers with ReaxFF

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

Understanding biological matrix composites using ReaxFF Simulations

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