Electronic correlation effects, usually associated with open d or f shells, have so far been considered in p orbitals only sporadically for the localized 2p states of first-row elements. We demonstrate that the partial band occupation and the metallic band-structure character as predicted by local density calculations for II-VI materials containing cation vacancies is removed when the correct e...

First row transition metal complexes of phthalocyanine are employed as catalysts for the oxidation of cyclohexene and cyclooctene using iodosylbenzene and pentafluoroiodosyl benzene. The catalysis was performed in dichloromethane: methanol:water (80:18:2) solvent mixture.  The products of the catalysis for cyclohexene are epoxycyclohexane, 2-cyclohexene-1-ol and 2-cyclohexene-1-one whereas ...

We report first-principles total-energy electronic-structure calculations in the density-functional theory performed for hexagonally bonded honeycomb sheets consisting of B, N, and C atoms. We find that the ground state of BNC sheets with particular stoichiometry is ferromagnetic. Detailed analyses of energy bands and spin densities unequivocally reveal the nature of the ferromagnetic ordering,...

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials’ transferability, either in semilocal or fully separable form, by means of s...

first row transition metal complexes of phthalocyanine are employed as catalysts for the oxidation of cyclohexene and cyclooctene using iodosylbenzene and pentafluoroiodosyl benzene. the catalysis was performed in dichloromethane: methanol:water (80:18:2) solvent mixture.  the products of the catalysis for cyclohexene are epoxycyclohexane, 2-cyclohexene-1-ol and 2-cyclohexene-1-one whereas for ...