The ADF modeling suite played an important role in this sample of highlights from the recent chemistry and physics literature. Information and illustrations were checked with or obtained from the authors.
By running DFT and TDDFT calculations with ADF, Natalia V. Karimova and Christine M. Aikens could gain detailed insight into the origin of chiroptical activity and the effects of ligands in bisphosphine-stabilized gold clusters [Au11X4Cl2]+ and [Au8X3(PPh3)2]2+ (X...
In a recently published JCTC article Jan Vicha and coworkers explain the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) NMR chemical shifts across the periodic table based on relativistic DFT calculations with spin-orbit coupling ZORA...
The effects of dispersion forces on the structure and charge separation (CS) in the P3HT/PCBM dimer were studied using state-of-the-art computational methods in ADF (DFT-D3, TDDFT–CAMYB3LYP). The authors demonstrate the importance to properly account for...
New and improved COSMO-RS parameters for CO2 solubility in ionic liquids In a recent Green Energy & Environment publication Lei and coworkers present a reparametrization of COSMO-RS parameters for ionic liquids within the ADF framework....
Tetraphenylmethane tripod is a promising platform to support functional moieties considered for the fabrication of working elements in future molecular electronic devices. In this work, charge transport (conductance G) in molecular conductors supported by tetraphenylmethane...
A recent Nature Communication paper reports thorium complexes with Th-As multiple bonds, stabilized by bulky triamidoamine ligands. The bonding interactions in the novel thorium arsinidiides (ThAs(H)K and ThAs(H)Th) and arsenido (ThAsTh) are studied with relativistic...
The separation of highly radioactive minor actinides from lanthanides and other fission products within the nuclear fuel cycle is crucial in both the recycling of used nuclear fuel and as a prelude to waste storage....
The Cl K-edge XAS of Americium(III) Hexachloride were simulated and analyzed based on spin-orbit DFT transition dipole moment method. Direct evidence of 5f and 3p orbital mixing in Am–Cl bond was observed. Combining experimental Cl K-edge XAS and theoretical simulation, the comparison between AmCl63-...
The intriguing bonding interactions of fluoride inside a silicate double 4-ring (D4R) – a common zeolite unit- have been scrutinized with ADF in a recent paper by Goesten, Hoffmann, Bickelhaupt, and Hensen. As now theoretically shown, all halides prefer...
A new force field has been developed to study sodium interactions in carbonaceous materials, using the MCFF Optimizer on ADF energies and MDC-q charges. With this force field important processes in sodium ion batteries and aluminium electrolysis...