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Crystallographic and ab initio study of pyridine CH-O interactions: linearity of the interactions and influence of pyridine classical hydrogen bonds
(Royal Soc Chemistry, Cambridge, 2013)
The CH-O interactions of pyridine with water molecules were studied by analysing the data in the Cambridge Structural Database (CSD) and by ab initio calculations. The analysis of the CH-O interactions in the crystal ...
Chemical composition, cytotoxic and antioxidative activities of ethanolic extracts of propolis on HCT-116 cell line
(Wiley, Hoboken, 2013)
BACKGROUND Propolis is a complex resinous sticky substance that honeybees collect from buds and exudates of various plants. Owing to its versatile biological and pharmacological activities, propolis is widely used in ...
Preparation, characterization and photocatalytic activity of lanthanum and vanadium co-doped mesoporous TiO2 for azo-dye degradation
(Elsevier, 2013)
Titanium dioxide photocatalysts co-doped with lanthanum and vanadium were prepared by a facile microwave-assisted hydrothermal method and characterized by XRD, SEM, N-2 physisorption at 77 K and DRS. The characterization ...
General treatment of the multimode Jahn-Teller effect: study of fullerene cations
(Royal Soc Chemistry, Cambridge, 2013)
A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT ...
Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
(Royal Soc Chemistry, Cambridge, 2013)
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or ...