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...

A large variety of different interactions between the chalcogen atoms, Q, occur in the solid state structures of polyselenides and polytellurides, including both molecular and infinite units. The simplest motifs are classical Q(2)(2-) dumbbells and nonlinear Q(n)(2-) chains (n = 3, 4, 5, ..), e.g. found in alkali metal polychalcogenides. In addition, nonclassical so-called hypervalent motifs ex...

Optical reflectivity spectra of the hexagonal Ni12dS have been measured to study its electronic structures, in particular those associated with the metal–nonmetal transition in this compound. Samples with d , 0.002 and 0.02 are studied, which have transition temperatures Tt ,260 K and 150 K, respectively. Upon the transition, a pronounced dip appears in the infrared region of the reflectivity s...

PROBLEM Mining in the United States remains one of the most hazardous industries, despite significant reductions in fatal injury rates over the last century. Coal mine fatality rates, for example, have dropped almost a thousand-fold since their peak in 1908. While incidence rates are very important indicators, lost worktime measures offer an alternative metric for evaluating job safety and heal...