A periodic extension of the energy decomposition analysis (pEDA) has been implemented in BAND. The natural orbitals for chemical valence (NOCV) is also available – at the gamma-point only. With pEDA researchers can analyze in...
The performance of seven ruthenium dyes in DSSC devices was predicted employing a molecular model were the dye is linked to two Ti(OH)3 units. The theoretical efficiency of the dyes is determined by three factors: 1) the amount of...
Substitutent effects on aromatic systems are often taught in first year organic chemistry classes from a qualitative standpoint employing resonance structures. A recent paper gives much deeper, quantitative insights in the inner workings of these substituent effects. Appropriately, it made...
In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...
Charge transfer processes are ubiquitous in all areas of chemistry, and as such have been studied routinely by computational chemists. However, these calculations depend on the ill-defined concept of atomic charges. Charges based on Mulliken...
The recent cover story of Chemistry Open pursues the origin of the strong hydrogen bonds in Watson-Crick base pairs. While the commonly held theory of resonance-assisted hydrogen bonding underlying this hydrogen bond strengthening has been...
Nanopore DNA sequencing via transverse current offers a number of advantages with respect to current technologies, however, the base calling error rates are still too high. The source of noise has to be understood in...
In a joint experimental-theoretical effort reported in Nature Communications, highly accelerated azide-cycoalkyne have been achieved and analyzed with DFT. The ‘click’ type reaction has also been demonstrated in a one-pot three-component protein labeling reaction and...
In two recent combined experimental and computational studies, the optimal cage for each endohedral metallofullerene within the families Ti@C2n and Ca@C2n has been identified and key aspects of the intriguing growth mechanisms of fullerenes were unravelled....
Due to cooperative effects, the total hydrogen-bond energy in guanine quartets is more stabilizing than four times the bond energy of a single guanine pair (see previous highlight). Based upon the similar bonding mechanism of...