The structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamicproperties of the title compound at different temperatures have been calculated. Also, the parasubstitutionseffect on ...

The mechanistic understanding and control over transformations of multi-unsaturated hydrocarbons on transition metal surfaces remains one of the major challenges of hydrogenation catalysis. To reveal the microscopic origins of hydrogenation chemoselectivity, we performed a comprehensive theoretical investigation on the reactivity of two α,β-unsaturated carbonyls-isophorone and acrolein-on seven...

This paper presents an analysis of technical efficiency and technology gap ratio (TGR) in greenhouse cucumber in Fars Province, Iran. Cucumber production was chosen for this study for the reason that greenhouse productions in this provincemainly have focused on this product. The data used in this study was obtained from a random sample of 127 greenhouses in Fars Province for 2010 to 2011. Metaf...