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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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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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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 ...
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 ...
