Results 261 to 270 of about 151,281 (298)
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Computers & Chemistry, 2002
Electrophoretic mobility (mu0) is the most important parameter governing the separation of solutes in capillary zone electrophoresis. In this paper, a new model was constructed by means of a multilayer neural network using extended delta-bar-delta (EDBD) algorithm to estimate complex property of electrophoretic mobilities of aliphatic carboxylates and ...
Qianfeng Li +5 more
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Electrophoretic mobility (mu0) is the most important parameter governing the separation of solutes in capillary zone electrophoresis. In this paper, a new model was constructed by means of a multilayer neural network using extended delta-bar-delta (EDBD) algorithm to estimate complex property of electrophoretic mobilities of aliphatic carboxylates and ...
Qianfeng Li +5 more
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Development of quantitative structure property relationships for poly(arylene ether)s
Journal of Molecular Graphics, 1995The technique of quantitative structure-activity relationships (QSAR) is well accepted by the drug design community. The analogous technique of quantitative structure-property relationships (QSPR) has applications in the field of polymer chemistry. A variety of molecular modeling and molecular orbital techniques was used to find molecular descriptors ...
HAMERTON, I, HOWLIN, BJ, LARWOOD, V
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Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure−Property Relationships
Journal of Chemical Information and Computer Sciences, 2002High performance liquid chromatography (HPLC) with ultraviolet (UV) spectrophotometric detection is a common method for analyzing reaction products in organic chemistry. This procedure would benefit from a computational model for predicting the relative response of organic molecules.
William L. Fitch +5 more
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Quantitative Structure–Property Relationship for Flash Points of Alcohols
Industrial & Engineering Chemistry Research, 2011In this paper, quantitative structure–property relationship (QSPR) models have been developed to predict flash points for some common alcohols based on a data set of 151 components. With the use of the genetic function approximation (GFA) approach, four descriptors have been selected from a set of more than 1000 molecular descriptors.
Aboozar Khajeh, Hamid Modarress
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Developments in the Application of Quantitative Structure‐Property Relationships of Dyes
Journal of the Society of Dyers and Colourists, 1985Presented at the 13th Congress of the International Federation of Associations of Textile Chemists and Colourists in London on 20 September 1984.A major aim of current research in dye chemistry is the detection of quantitative relationships between structure and technical properties in order to design new compounds. In the study reported here the light
R Carpignano +4 more
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Atomic charge calculations for quantitative structure—property relationships
Journal of Computational Chemistry, 1992AbstractA previously published empirical charge scheme has been adapted for use in studies of quantitative structure‐property relationships. New parameters have been developed to allow the inclusion of nitrates, nitriles, sulfides, thiols, thiophenes, and sulfoxides. No changes have been made to the original scheme, thus preserving all previous results.
Steven L. Dixon, Peter C. Jurs
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Identifying applicability domains for quantitative structure property relationships
2007Abstract Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including ...
Mordechai Shacham +3 more
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