A linear response time-dependent density functional theory is described and used to calculate the dynamic polarizabilities and van der Waals C(6) coefficients of complex atom pairs. We present values of C(6) for dimers of main group atoms and the first row of transition metal atoms.

groundwaters hydrochemistry of ayrakan and cheshmeh shotori areas and geochemistry of rare earth elements, indicate ayrakan alkali granite as the origin of uranium and other dissolved elements in groundwaters of these areas. geochemical and hydrogeochemical studies as well as the trend of uranium and thorium transition and mobility in aqueous environments of these areas indicate uranium adsorpt...

Magnetic and superconducting ground states can compete, cooperate and coexist. MnP provides a compelling and potentially generalizable example of a material where superconductivity and magnetism may be intertwined. Using a synchrotron-based non-resonant X-ray magnetic diffraction technique, we reveal a spiral spin order in MnP and trace its pressure evolution towards superconducting order via m...

It is well known that the kinetic exchange interaction between single-occupied magnetic orbitals (s-s) is always antiferromagnetic, while between single- and double-occupied orbitals (s-d) is always ferromagnetic and much weaker. Here we show that the exchange interaction between strongly anisotropic doublets of lanthanides, actinides and transition metal ions with unquenched orbital momentum c...

A sterically shielded cationic NHC gold complex IPr**Au-BArF(24) without solvent coordination has been prepared in situ in CH(2)Cl(2). The monovalent transition metal electrophile, a "soft proton", heterolytically activates the C-B bond of the weakly coordinating counterion tetrakis[3,5-bis(trifluoromethyl)phenyl]borate at room temperature.

The structure of the title compound, [RhI(2)(C(3)F(7))(C(27)H(26)P(2))]·CH(2)Cl(2), at 110 (2) K is an unusual example of a structurally characterized square-based pyramidal alkyl complex of rhodium(III). The Rh-C bond is relatively short at 1.996 (6) Å. This short metal-carbon bond length is typical of perfluoro complexes of transition metals and illustrates the enhanced bond strength in these...

Electronic and magnetic properties of small binary clusters containing one or two transition metal atoms are investigated using ab initio calculations with a view to explain the experimentally observed magnetic enhancement/reduction in these systems. As the present investigations do not rely on spin-orbit effects, our results reveal the enhancement or reduction in the magnetic moment to depend ...

Commercial design of a sustainable route for on-site production of ammonia represents a potential economic and environmental breakthrough. In an analogous process to the naturally occurring enzymatic mechanism, synthesis of ammonia could be achieved in an electrochemical cell, in which electricity would be used to reduce atmospheric nitrogen and water into ammonia at ambient conditions. To date...