Analytical Excited State Gradients for Time-dependent Density-functional Theory plus Tight-binding (TDDFT+TB)

Calculation of electric field gradients in Cd (II) complexes

Covalent functionalization of graphene sheets for plasmid DNA delivery

Reductive Coupling of Nitric Oxide by Cu(I)

Photonically active bowtie nanoassemblies with chirality continuum

Electronic structure and magneto-structural correlation study of Cu2UL

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