Browsing by Subject "physical chemistry"
Now showing items 1-20 of 21
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A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors
(2007)In this study, we present a new model that has been developed for the prediction of θ, (lower critical solution temperature) using a database of 169 data points that include 12 polymers and 67 solvents. For the characterization ...
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Activated biochar derived from cactus fibres - Preparation, characterization and application on Cu(II) removal from aqueous solutions
(2014)The adsorption efficiency of activated biochar prepared from cactus fibres regarding the removal of Cu(II) from aqueous solutions has been investigated as a function of various physicochemical parameters (e.g. pH, initial ...
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Americium and samarium determination in aqueous solutions after separation by cation-exchange
(2014)The concentration of trivalent americium and samarium in aqueous samples has been determined by means of alpha-radiometry and UV-Vis photometry, respectively, after chemical separation and pre-concentration of the elements ...
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Authenticity of the traditional Cypriot spirit "zivania" on the basis of 1H NMR spectroscopy diagnostic parameters and statistical analysis
(2005)A previous publication (Kokkinofta et al. J. Agric. Food Chem. 2003, 51, 6233-6239) discussed the use of inductively coupled plasma spectroscopy to differentiate between the traditional Cypriot alcoholic beverage zivania ...
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Catalytic oxidation of N -phenylamidrazones to 1,3-Diphenyl-1,4-dihydro-1, 2,4-benzotriazin-4-yls: An improved synthesis of blatters radical
(2010)Blatters radical, 1,3-diphenyl-1,4-dihydro-1,2,4-benzotriazin-4-yl (1a, R =H), and several of its C-7 substituted analogues (R =CF3, Cl, Br, I, Me, OMe) were prepared in good-to-excellent yields through catalytic oxidation ...
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Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility
(2008)A novel QSPR model is developed and evaluated for the prediction of diamagnetic susceptibility. The model was produced using the Multiple Linear Regression (MLR) technique on a database that consists of 406 organic compounds ...
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Drug delivery innovations for enhancing the anticancer potential of vitamin e isoforms and their derivatives
(2015)Vitamin E isoforms have been extensively studied for their anticancer properties. Novel drug delivery systems (DDS) that include liposomes, nanoparticles, and micelles are actively being developed to improve Vitamin E ...
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The effect of aging and natural organic matter on the Th(OH)4 solubility
(2014)The solution chemistry of actinides, particularly hydrolysis, is of major importance in the design of nuclear waste repositories and in relation to nuclear fuel reprocessing cycles. In this study the formation and solubility ...
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The effect of physicochemical parameters on the separation recovery of plutonium and uranium from aqueous solutions by cation exchange
(2010)The effect of physicochemical parameters such as pH, salinity (e.g. [NaCl]) and competitive cation (e.g. Ca 2+ and Fe 3+) concentration on the separation recovery of plutonium and uranium from aqueous solutions by cation ...
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Experimental and theoretical studies on physico-chemical parameters affecting the solubility of phosphogypsum
(2009)Phosphogypsum is a waste by-product of the phosphate fertilizer industry, which is usually disposed in the environment because of its restricted use in industrial applications. Physico-chemical conditions existing in stack ...
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Hofmeister anion effects on surfactant self-assembly and the formation of mesoporous solids
(2002)Recent work on mesoporous silica formation using cationic and non-ionic templates has unveiled a large number of anion effects. Anions are seen to change the hydrolysis rates of the silicate precursors, affecting the surface ...
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Molecular Dynamics in Drug Design: New Generations of Compstatin Analogs
(2012)We report the computational and rational design of new generations of potential peptide-based inhibitors of the complement protein C3 from the compstatin family. The binding efficacy of the peptides is tested by extensive ...
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A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones
(2006)A linear quantitative structure activity relationship model is obtained using Multiple Linear Regression (MLR) analysis as applied to a series of 49 dipeptidyl aspartyl fluoromethylketone derivatives with inhibitory activity ...
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A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes
(2006)A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting induction of apoptosis by 4-aryl-4H-chromenes. The model was produced by using the multiple linear regression (MLR) ...
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Prediction of blood:air and fat:Air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis
(2016)In this article, a database of blood:air and fat:air partition coefficients (λ b:a and λ f:a) is reported for estimating 1678 volatile organic compounds recently reported to appear in the volatilome of the healthy human. ...
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Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors
(2009)A linear Quantitative Structure-Activity Relationship (QSAR) is developed in this work for modeling and predicting HDAC inhibition by 5-pyridin-2-yl- thiophene-2-hydroxamic acids. In particular, a five-variable model is ...
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Spectral density ratio based clustering methods for the binary segmentation of protein sequences: A comparative study
(2010)We compare several spectral domain based clustering methods for partitioning protein sequence data. The main instrument for this exercise is the spectral density ratio model, which specifies that the logarithmic ratio of ...
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Structural, magnetic, electronic, and spin transport properties of epitaxial Fe 3Si/GaAs(001)
(2005)We report experimental results on the structural, magnetic, electronic, and spin transport properties of a 21 nm Fe 3Si/GaAs(001) heterostructure epitaxially grown by coevaporation. High-resolution x-ray diffraction shows ...
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Synthesis of [(4-Chloro-5H-1,2,3-dithiazol-5-ylidene)amino]azines
(2011)The reactions of 2-, 3- and 4-aminopyridines with 4,5-dichloro-1,2,3- dithiazolium chloride (Appel salt) 4 to give N-(4-chloro-5H-1,2,3-dithiazol-5- ylidene)pyridin-Xamines 1a (X = 2), 1g (X = 3) and 1k (X = 4) were optimized ...