ADF offers unique features for the accurate and efficient modeling of molecules containing heavy elements and transition metals (organometallics), for which a relativistic approach is necessary. ADF is especially well-suited to study spectroscopic properties of such compounds.
|Relativistic effects up the voltage in batteries
Key concepts: periodic DFT with BAND, relativistic effects (scalar and spin-orbit coupling) with ZORA
Understanding OLED phosphorescence with SOC-TDDFT|
Key concepts: spin-orbit coupling TDDFT, magnetic circular dichroism
Pt σ-donation induces strong relativistic effects on 29Si NMR
Key concepts: spin-orbit coupling NMR, bonding analysis, NBO
More example publications: N3 dye for Dye-Sensitized Solar Cells (DSSCs) modeled, NMR of a Lead - Platinum superatom, The 32 electron rule,
A 120 atom Ag cluster,
A dodecavalent Mo complex.
ADF User Documentation: relativistic effects
ADF-GUI: model Hamiltonians
Fully functional versions of all of our software are available for a free 30-day evaluation period.
The programs may be run on any machine at your organization, and full support with answers to any question you have or problems you encounter will be provided.
Just fill out our Free Trial Form.
Other questions? : e-mail us at email@example.com.