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Isostructural clusters exhibit contrasting magnetic properties when the no. of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. Oh B6H62- is diatropic, whereas Oh Si62- is paratropic) or for those with different substitu ...
An important mode of hydration of Ordinary Portland cement (OPC) is via the formation of a shell of hydration products around cement grains. It has been shown so far that shells form not only in OPC but also around C3A grains in a mixture of alite, C3A and ...
Combination of ferroelectric layers and semiconductor heterostructures with 2D electron gas may lead to a number of new applications from high-mobility field effect transistors with ferroelectric gates to quantum dots patterned with polarization domains at ...
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In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configura ...
I report on the effect of a moderate excess electron population on nonlinearities in modulation-doped CdTe quantum wells. I show that the electron population does not qualitatively affect the nature of correlations between excitons. In this respect, I brin ...
The double-arom. character of selected monocyclic carbon, boron, and borocarbon rings is demonstrated by refined nucleus-independent chem. shift (NICS) analyses involving the contributions of individual canonical MOs and their out-of-plane NICS tensor comp ...
Very large mol. systems can be calcd. with the so called CNDOL approx. Hamiltonians that have been developed by avoiding oversimplifications and only using a priori parameters and formulas from the simpler NDO methods. A new diagonal monoelectronic term na ...
In the search for highly efficient magnetic resonance imaging contrast agents, polyaminopolypyridinecarboxylate complexes of Gd3+ have shown unusual properties with both very rapid and very slow electron spin relaxation in solution observed by electron par ...
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to des ...
Planar tetracoordinate carbons (ptC's) can be stabilized by four-membered ring perimeters composed of four bare transition metal atoms. DFT analyses of the MOs, electronic structures, energies, and magnetic properties of these CM4 species (where M represen ...
