The hammerhead ribozyme crystal structure identified a specific metal ion binding site referred to as the P9/G10.1 site. Although this metal ion binding site is approximately 20 A away from the cleavage site, its disruption is highly deleterious for catalysis. Additional published results have suggested that the pro-R(P) oxygen at the cleavage site is coordinated by a metal ion in the reaction'...

the major reason for the prediction of thermodynamic properties of mercury lies in the fact that itsintermolecular interactions highly depend on temperature and density. internal pressure is a good criterion toinvestigate the density dependence of the interatomic interactions. because its physical base is a forcetending to close together the molecules that is intermolecular interactions, and as...

the one-third paradigm of pbe0 density functional, pbe0-1/3, has shown to be a successful method for various properties. in this paper, the applicability of pbe0-1/3 is put into broader perspective for transition metals chemistry. as a comparative study, the performance of pbe0 and pbe0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

The dinuclear title complex, [Co2(C5H7O2)4(μ-OH)2] or [Co(acac)2(μ-OH)]2, where acac is acetyl-acetonate, is centrosymmetric with half of the mol-ecule per asymmetric unit. The mol-ecular structure is a dimer of octa-hedrally coordinated Co(III) atoms with four O atoms from two chelating acac ligands and two O atoms from bridging hydroxide ligands. The crystal packing features weak C-H⋯O inter-...

Graphitic carbon nitride based semiconductor materials are found to be potential photocatalysts for generating hydrogen through solar water splitting. Through more accurate hybrid density functional theory calculations, we attempted to tune the electronic band structure of poly s-triazine based graphitic carbon nitride by decorating it with different metal atoms and clusters for improving its v...

Single-atom catalysts are of great interest because of their high efficiency. In the case of chemically deposited sp(2) carbon, the implementation of a single transition metal atom for growth can provide crucial insight into the formation mechanisms of graphene and carbon nanotubes. This knowledge is particularly important if we are to overcome fabrication difficulties in these materials and fu...