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Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity
(Elsevier, 2016)
In this study we present a theoretical investigation of the molecular properties of nitrodibenzofurans (NDFs) and dinitrodibenzofurans (DNDFs) and their relation to mutagenic activity. Equilibrium geometries, relative ...
C-H/O Interactions of Aromatic CH Donors within Proteins: A Crystallographic Study
(American Chemical Society (ACS), 2016)
C-H/O interactions of aromatic C-H donors within proteins have been studied by analyzing the data in the Protein Data Bank (PDB). The C-H/O interactions were studied between aromatic donors; phenylalanine, tyrosine, and ...
Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study
(Elsevier, 2016)
A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic ...
Linear modeling of the soil-water partition coefficient normalized to organic carbon content by reversed-phase thin-layer chromatography
(Elsevier, 2016)
Soil-water partition coefficient normalized to the organic carbon.content (K-OC) is one of the crucial properties influencing the fate of organic compounds in the environment. Chromatographic methods are well established ...
Petrographical and organic geochemical study of the Kovin lignite deposit, Serbia
(Elsevier, 2016)
The origin of the organic matter (OM) and the characteristics of the depositional environment of lignites from the Upper Miocene Kovin deposit (hosting three coal seams) of Serbia were evaluated based on petrographic data, ...
Origin of the Zero-Field Splitting in Mononuclear Octahedral Mn-IV Complexes: A Combined Experimental and Theoretical Investigation
(American Chemical Society (ACS), 2016)
The aim of this work was to determine and understand the origin of the electronic properties of Mn-IV complexes, especially the zero-field splitting (ZFS), through a combined experimental and theoretical investigation on ...
Assessment of the contamination of riparian soil and vegetation by trace metals - A Danube River case study
(Elsevier, 2016)
The aim of this study was to assess the spatial distribution of arsenic and heavy metals (Cd, Cr, Cu Hg, Ni, Pb and Zn) in a riparian area influenced by periodical flooding along a considerable stretch of the Danube River. ...
Electrochemical oxidation of ethanol on palladium-nickel nanocatalyst in alkaline media
(Elsevier, 2016)
Pd-Ni/C catalyst was synthesized employing a borohydride reduction method. The high area Ni was first dispersed on the carbon support and then modified by Pd nanoparticles. Transmission electron microscopy confirmed ...
Preferred Geometries and Energies of Sulfur Sulfur Interactions in Crystal Structures
(American Chemical Society (ACS), 2016)
It has been demonstrated that sulfur sulfur interactions can exist in various molecular systems. In this work we investigated sulfur-sulfur interactions in crystal structures of small molecules by analyzing geometric data ...
Non destructive monitoring of cavitation erosion of cordierite based coatings
(Elsevier, 2016)
Coating materials are widely used in refractory lining to prevent different deleterious effects such are reactions on the mold-metal contact surface, abrasion from liquid metal or alloy, gasses, slags, and other materials ...