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

The BCL Method for Dye-Sensitized Solar Cell: Basis and Applications

Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts