In this Perspective, we will focus on the use of both experimental and theoretical methods in the exploration of reaction mechanisms in homogeneous transition metal catalysis. We briefly introduce the use of Hammett studies and kinetic isotope effects (KIE). Both of these techniques can be complemented by computational chemistry - in particular in cases where interpretation of the experimental ...

Efficient implementation of an environmental biomarker requires multi-annual comparability over a wide geographical range. The present study improved the comparability of a quantitative competitive metallothionein (MT) enzyme-linked-immuno-sorbent-assay (ELISA) in the sentinel fish Lithognathus mormyrus by introducing to the assay recombinant MT and beta-actin standards. Commercial antibodies f...

The long-standing problem of the effect of correlations on the ferromagnetism of transition metals is apparently nearing solution. The ferromagnetism of transition metal compounds, for instance doped manganites, poses a new question: is there some kind of orbital order coexisting with itinerant ferromagnetism? The ideas and techniques introduced by Gutzwiller should be of use again.

We calculate the polarization dependent spectra of resonant X-ray emission in TiF3, VF3 and Cr2O3, which have one, two and three 3d electron(s) in the ground state, respectively. We study the detailed mechanism of the spectral structures, comparing with a previous result of TiO2. Then we discuss systematically the difference of spectra with the change of the 3d electron number from group theore...

We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas...

Kagomé compounds containing two transition metal ions, Co(II) and Ni(II), in different proportions have been synthesized, and their magnetic properties have been found to exhibit interesting differences.

The study of chemical factors that influence pigment coloring is a field of fundamental interest that is still dominated by many uncertainties. In this Article, we investigate, by means of ab initio calculations, the origin of the unusual bright blue color displayed by historical Egyptian Blue (CaCuSi4O10) and Han Blue (BaCuSi4O10) pigments that is surprisingly not found in other compounds like...