Using t(2g) Wannier functions, a low-energy Hamiltonian is derived for orthorhombic 3d(1) transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for noncubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO3-type distortions) is found to suppress orbital fl...

Magnetization, resistivity, thermal expansion, thermopower, and neutron powder diffraction data are presented for the perovskite manganite Pr0.7Ba0.3MnO3. A distinct ferromagnetic insulating state, similar to that observed in the La0.88Sr0.12MnO3 system, is observed in the temperature range between the paramagneticferromagnetic transition at TFM'180 K and the broad metal-insulator transition ne...

The potential range of the transition region between the diffusion-limited reduction to oxidation of hydrogen peroxide depends strongly on the nature of the cation of the supporting alkaline electrolyte. Non-covalent interactions between the hydrated alkali metal cations and chemisorbed OH species on platinum influence the potential-dependent reaction kinetics.

Perovskite and related Ruddlesden-Popper type transition metal oxides synthesised at high pressures and temperatures during the last decade are reviewed. More than 60 such new materials have been reported since 1995. Important developments have included perovskites with complex cation orderings on A and B sites, multiferroic bismuth-based perovskites, and new manganites showing colossal magneto...

A chiral π-conjugated oligomer having alternate bipyridine and carbazole moieties connected through acetylinic bonds undergoes helical folding in chloroform-acetonitrile (40/60, v/v) as evident by fluorescence and circular dichroism changes. In the presence of transition metal cations such as Zn(2+) defolding of the helical conformation occurs. Upon decomplexation of the cation with EDTA, the h...

The intermolecular (outer sphere, OS) interaction of a reducing and an oxidizing metal complex generates a new optical transition involving charge transfer (CT) from the electron donor to the acceptor. OS C T transitions are classified according to the redox site (metal or ligand). Generally, the interaction between donor and acceptor is facilitated by ion pairs consisting of an oxidizing compl...

HeLa cells incubated in serum-free medium accumulated 59Fe ("non-transferrin iron") when incubated with either 59Fe-citrate, 59Fe-nitrilotriacetate, or 59Fe dissolved in Tricine ascorbate. Accumulation of iron was time-, concentration-, and Ca2+-dependent and was saturable. Uptake of non-transferrin (non-Tf) iron was transferrin-independent because of the fact that uptake occurred at pH 5.5, a ...

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...

We present a systematic density-functional study of phase relations in three 4d-transition-metal sesquioxides: Y2O3, Rh2O3, and In2O3. Y2O3 and In2O3 undergo pressure-induced transitions to phases with larger cation coordination number (from 6 to 7) at low pressures. However, this does not occur in Rh2O3 at least up to *300 GPa. This cannot be explained by usual arguments based on ionic-radii r...

Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals. Interest in such materials is driven by the study of low dimensional physics and the design of functional heterostructures. Binary compounds with the compositions...