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.

Tuning_RSH_with_Solvent

Solvation-Mediated Tuning of the Range-Separated Hybrid Functional

Since its first appearance in 2010, the optimal tuning of the range-separated hybrid functional has reshaped the landscape of computational chemistry, by placing routine DFT calculations on par with those of the prohibitively expensive many-body...

COSMO-RS: Prediction of cellulose solubilities in ionic liquids

In a recent publication Yunhan Chu et al. have presented an automated computational framework for the prediction of cellulose solubilities in ionic liquids based on COSMO-RS. The logarithmic activity coefficients and excess enthalpies were calculated...

Facile Arylic C–X Bond Activation Explained

In their recent publication in Scientific Reports, Vermeeren, Sun, and Bickelhaupt for the first time reveal the physical origin of why metal-mediated activation of arylic C–X bonds is more facile than that of the corresponding...

Chiroptical activity of bisphosphine-stabilized gold clusters studied with ADF

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...

SO-HALA NMR Chemical Shifts: General Trends Across the Periodic Table Explained with ADF

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...

Photoinduced Charge Separation in Organic Photovoltaics: Effect of Dispersion

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...

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....