Publications & Research Highlights

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.

Reparameterization of COSMO-RS for ionic liquids

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....

conductance through tetraphenylmethane singe molecule junction

Charge transport through single molecule conductors

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...

HOMOs of ThAsTh complex

Novel Thorium Arsenic Multiple Bonds

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...

Covalency in 5f actinides

Covalent Bonding in Heavy Actinides

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....

5f covalency in Americium hexachloride

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-...

Density difference plot

8-coordinated fluoride inside a zeolite

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...

ReaxFF Na graphene battery

A ReaxFF force field for sodium intrusion in graphitic cathodes

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...

Pd catalyzed CO amine coupling

A general Pd-catalyzed pathway to β-lactams

In a recent Science paper the Gaunt group reports facile access to β-lactams via palladium-catalyzed coupling of aliphatic amines and carbon monoxide. The scope of the reaction is remarkably broad; over 40 substrates are illustrated, bearing a...

Spin Orbit Coupling effect on spin-forbidden reaction mechanisms

A spin forbidden reaction occurs with a change of the total electronic spin from reactants to products. The mechanistic study is therefore not trivial, since the reaction does not occur on a single adiabatic potential...

Controlled doping of organic semiconductors

The process of electrical doping, or charge transfer in general terms, was used in the early stages of developing organic electronics when conducting polymers were first discovered. Since then it has been largely unexplored in stark contrast...