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A combined experimental and computational study of novel mixed ligand Cu(II), Ni(II) and Co(II) complexes of 2-(1-(2-phenyl-hydrazono)-propan-2-ylidene)hydrazine-carbothioamide (TPHP) and 1,10-phenanthroline (1,10-Phen) have been synthesized. The complexes have been characterized by elemental analyses, IR, solid reflectance, magnetic moment, 1 HNMR and molar conductance. Spectral data showed...
Quantum calculations of interaction of the molecular hydrogen with transition-metal clusters have been performed. The aim of the project is to compare the results for different metals and different methods of calculations. The calculations have been mostly based on the gradient-corrected methods of the density functional theory. The list of the exchange-correlation functionals includes: the gradient...
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