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We have calculated optimal frequency scaling factors for the B3LYP/ 6-311+G(d,p) method for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the new scaling factor, the vibrational frequencies calculated with the triple-zeta basis set 6-311+G(d,p) give significantly better accuracy than those calculated with the double-zeta 6-31G(d) basis set. Scale factors were al

Genetically engineered mice have successfully been used to investigate molecular and cellular mechanisms associated with cell dysfunction following brain trauma. Such animals may also offer a possibility to investigate mechanisms involved in posttraumatic hemodynamic alterations. The objective of the study was to establish a mouse model in which important hemodynamic alterations following trauma c

A calculation scheme with significant modifications and improvements for determining the ionization balance and the ion temperature evolution in an electron beam ion trap (EBIT) is presented. The scheme is applied to thorium, tantalum and oxygen ions using a specific set of EBIT operating parameters. The results of the calculation are compared to experiment and previous calculations. Rates for the

An eight-band k.p theory that does not suffer from the spurious solution problem is demonstrated. It is applied to studying the electronic properties of InP and InAs free-standing nanowires. Band gaps and effective masses are reported as a function of size, shape, and orientation of the nanowires. We compare our results with experimental work and with other calculations.

How malleable are people’s fairness ideals? Although fairness is an oft-invoked concept in allocation situations, it is still unclear whether and to what extent people’s allocations reflect their fairness ideals. We investigate in a laboratory experiment whether people’s fairness ideals vary with respect to changes in the order in which they undertake two allocation tasks. Participants first gener

For Marx, technologies are either tools or machines and both are physical things. He was interested in the study of their intrinsic labor value in the capitalist production process. He recognizes that the life of a machine depends first on two physical factors: 1) erosion by use and 2) corrosion by abandonment: However, Marx recognizes also a third “moral” factor that depreciates the productivity

Recently, a great deal of effort has been focused on developing the so called “fully unconstrained” approach to noncollinear magnetism. This approach allows the magnetization density within a material to be calculated as a continuous vector variable of position, as opposed to using the atomic moment approximation (AMA) where a fixed quantization direction is assumed for a volume filling sphere sur

The article analyses Ukrainian media discourse on the Ukrainian-Russian contact variety surzhyk.