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Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
(Wiley, Hoboken, 2017)
Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large ...
Biocompatible microemulsions for improved dermal delivery of sertaconazole nitrate: Phase behavior study and microstructure influence on drug biopharamaceutical properties
(Elsevier, 2018)
The aim of this study was development of biocompatible topical microemulsions (MEs) for incorporation and improved dermal delivery of sertaconazole nitrate (SN). For this purpose, phase behavior and microstructure of ...
CdS particles modified TiO2 coatings formed by plasma electrolytic oxidation with enhanced photocatalytic activity
(Elsevier, 2018)
CdS particles modified anatase TiO2 photocatalysts were formed on titanium substrate by plasma electrolytic oxidation for 2 min in supporting electrolyte (10 g/L Na-3 center dot PO4 center dot 12H(2)O) with addition of CdS ...
The synthesis of 2,5-bis(4-amidinophenyl)thiophene derivatives providing submicromolar-range inhibition of the botulinum neurotoxin serotype A metalloprotease
(Elsevier France-Editions Scientifiques Medicales Elsevier, Paris, 2012)
Botulinum neurotoxins (BoNTs), composed of a family of seven serotypes (categorized A-G), are the deadliest of known biological toxins. The activity of the metalloprotease, light chain (LC) component of the toxins is ...
Study of Simultaneous Radionuclide Sorption by Mixture Design Methodology
(American Chemical Society (ACS), 2015)
The problem of simultaneous removal of Co2+, Sr2+, and Cs+ ions from aqueous solutions was addressed using oxide, phosphate, and aluminosilicate materials from economical and abundant sources. Competition between cations ...
Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety
(Royal Soc Chemistry, Cambridge, 2017)
A series of cycloalkane-5-spirohydantoins bearing a halogeno substituted benzyl group (X = Cl and Br) in position 3 has been synthesized and their structures (1-6) have been determined by a single crystal X-ray diffraction ...
Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study
(Elsevier, 2019)
Surface modification of Al2O3 powders, prepared using reproducible sol-gel synthetic route with small colorless organic molecules, induces charge transfer complex formation and the appearance of absorption in the visible ...
Study of heavy metals biosorption on native and alkali-treated apricot shells and its application in wastewater treatment
(Elsevier, 2018)
Locally available apricot (Prunus armeniaca L.) shells classified as a waste product from fruit processing, were alkali activated in order to develop an efficient heavy metal ions sorbent for water purification. To examine ...
5-Aryl-1H-pyrazole-3-carboxylic acids as selective inhibitors of human carbonic anhydrases IX and XII
(Oxford : Pergamon-Elsevier Science Ltd, 2015)
Inhibitory activity of a congeneric set of 23 phenyl-substituted 5-phenyl-pyrazole-3-carboxylic acids toward human carbonic anhydrase (hCA, EC 4.2.1.1) isoforms I, II, IX and XII was evaluated by a stopped-flow CO2 hydrase ...
Methanol oxidation on Ru/Pd(poly) in alkaline solution
(Elsevier, 2018)
Polycrystalline Pd electrode, Pd(poly), is modified by Ru nanoislands using spontaneous deposition method. Coverage of Pd(poly) electrode with the deposited Ru are approx. 20, 30 and 50% as estimated from phase atomic force ...