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30.664  Articles
1 of 3.067 pages  |  10  records  |  more records»
In the present work, the free base, cationic and hydrochloride species of the anti-histaminic diphenhydramine drug were theoretically studied by using the hybrid B3LYP/6-311++G** calculations in the gas phase and the experimental available infrared and Ra... see more

A novel azo-dye  was isolated by a diazo-coupling reaction and characterized by the elemental analysis, mass spectra, IR and UV-VIS spectroscopy. The processes of complex formation of H4L with some mono-, bis-, and trivalent metal cations were studie... see more

The phototoxic drugs (S) (aloe-emodin (1), emodin (2), and rhein (3)) were studied with the parametric method CATIVIC in order to find correlations between calculated theoretical properties and the experimental photodegradation rate. These correlations ca... see more

Basing on the results of economic and theoretical calculations, and also the static outcomes of car examinations, the authors have considered and proposed several reasonable options of extending the term of passenger cars operation.

The paper provides the outcomes of theoretical calculations of vertical loading of wheelsets of two-axle locomotive bogies with the locomotive running on a stationary mode with a freight train. Evaluation is given to the influence of the slope angle of th... see more

Theoretical research of voltage emissions has been conducted for the collector of electric locomotive DE1. The comparative results of theoretical and experimental calculations have been provided.

Half-Heusler (HH) thermoelectric (TE) composites have been extensively inspected due to their excellent TE properties in the medium- to high-temperature range. First-principle calculations make it easier to discover or improve more HH compounds. This arti... see more

The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies.... see more

The article is devoted to theoretical research and development of a distributed system of automated calculations and analysis based on cloud infrastructure. The subject of the research is theoretical and practical principles of building automated calculat... see more

1 of 3.067 pages  |  10  records  |  more records»