Char combustion modeled with ReaxFF

NEXAFS spectra of (metallo)phthalocyanines with DFT-TS

Ru L2,3-edges XANES specta of a di-Ruthenium catalyst

Diels-Alder reactions with Ti2C2@C78, M3N@C78, and C78

Recent advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities

Controlling charge transfer to/from the Cu(111) surface through benzene functionalization

Understanding OLED phosphorescence with SOC-TDDFT

Chemical analysis of bicyclo(1.1.1) (R2E)3Bi2 complexes

ZORA DFT explains subtle 129-Xe NMR parameters

Bonding in Dinuclear Metalloradicals