First-principles calculations were carried out to explore the surface energies and electronic properties of α-Fe₂O₃ surface slabs. Further, to enhance the photocatalytic activity of Fe₂O₃, an alternative effective strategy was to examine Fe₂O₃-based heterostructures.

The ability of neutral and cationic B_xLi_y (x = 2–6; y = 1, 2) systems as effective hydrogen‐trapping materials are investigated at the MP2 level of theory using the 6‐311+G(d, p) basis set. The different conceptual DFT‐based global and local reactivity descriptors and the associated electronic structure principles provide invaluable insights toward assessing the utility of the boron–lithium clusters in trapping molecular hydrogen. A consistent thermodynamic spontaneity of the allied H₂‐binding reactions along with a favorable decrease in the average dissociative chemisorption energies invokes the plausible usage of these cluster motifs for hydrogen loading in practice. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

A novel rhodamine-based receptor molecule (L1) was synthesized via the reaction between rhodamine hydrazide and acetylacetone.