Orchestration of ferro- and anti-ferromagnetic ordering in gold nanoclusters.

The unpaired electron in the gold clusters (Au, = no. of Au atoms) with an odd number of total electrons is solely responsible for the magnetic properties in the small-sized Au nano-clusters. However, no such unpaired electron is available due to pairing in the even number of atom gold clusters and behaving as a diamagnetic entity similar to bulk gold.

Unravelling the Highest Magnetic Anisotropy Among all the -Shells in Metallocene.

Single-molecule magnets (SMMs) with a large magnetization reversal barrier are predominated by the lanthanide systems due to their strong spin-orbit coupling (SOC). However, the transition metals have also emerged as potential contenders and the largest magnetic anisotropy has been identified for a cobalt system among any d-series-based SMMs (Bunting et al. , 362, eaat7319).

Can Iron-Porphyrins Behave as Single-Molecule Magnets?

The study of magnetic properties, especially the magnetic anisotropy of iron-porphyrin complexes employing multiconfigurational methods, is quite challenging due to many strongly correlated electrons in nearly degenerate orbitals. However, a prerequisite for observing the magnetic anisotropy and slow magnetization relaxation, the zero-field splitting parameter, , was experimentally observed decades ago for halide-based axially ligated penta-coordinate Fe(III)-porphyrins. In these complexes, the signs of were reported mostly as positive; in a few cases, inconclusive signs of the parameter were also mentioned.

α-Helix in Cystathionine β-Synthase Enzyme Acts as an Electron Reservoir.

The modulation of electron density at the Pyridoxal 5'-phosphate (PLP) catalytic center, because of charge transfer across the α-helix/PLP interface, is the determining factor for the enzymatic activities in the human Cystathionine β-Synthase (hCBS) enzyme. Applying density functional theory calculations, in conjunction with the real space density analysis, we investigated the charge density delocalization across the entire heme-α-helix-PLP electron communication channels. The electron delocalization due to hydrogen bonds at the heme/α-helix and α-helix/PLP interfaces are found to be extended over a very long range, as a result of redistribution of electron densities of the cofactors.

Understanding the role of ionic flux on the polarity of the exposed surfaces of ZnO.

The role of ionic flux in controlling the polarity of the surfaces of ZnO was evaluated, both experimentally and theoretically. Zinc oxide was synthesized by controlled decomposition of zinc oxalate nanorods in the presence of ionic flux. The degree of preferred orientation for a specific plane, for the ZnO structures, was observed by calculating the texture coefficient.