The state-of-the-art DFT is, as it turns out, too accurate for gas-phase calculations to be relevant to materials research. Dielectric effects can be readily accounted for within the optimally tuned range-separated hybrid (OT-RSH) functional framework...
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...
The catalytic oxydation of DMSO has been established with ruthenium polyoxometalates (POMs). The catalytic cycle has been revealed through a combination of experiments and theory, with the key intermediate established by relativistic DFT calculations as a POM-dimer...
In two recent publications, frozen density embedding has been used to study hole decay in DNA and long-range charge-separation processes. Charges and spins can be constrained in different subsystems with the linear-scaling subsystem DFT approach,...
Recently two remarkable scientific research works using the Amsterdam Density Functional (ADF) program have been published in Science magazine by Pacific Northwest National Laboratory scientist Dr. Jun Li and his collaborators. This research involves the...
While nucleobase quartets are known today for all natural nucleobases and combinations of these, no reports of anion-binding properties of natural nucleobase quartets are known. In a recent communication, Tushar van der Wijst, Célia Fonseca...
In a recent paper in ChemComm, researchers in Spain and the Netherlands have used a combination of ADF features to unravel the factors behind the fidelity in chemical, template-assisted primer extension. The analyses therein, based...
“Superatomic” molecules and ions are fascinating species in which polyatomic clusters exhibit properties generally associated with single atoms. One of these such metal clusters, [Pt@Pb12]2-, has drawn the attention of Boris Le Guennic at Université...
The cooperative reinforcement between hydrogen bonds in Guanine quartets (G4) are not caused by resonance-assisted hydrogen bonding (RAHB). Extensive energy decomposition and Kohn-Sham MO and analyses by Fonseca Guerra (VU Amsterdam) et al. reveal that...