2015
DOI: 10.3390/nano5020778
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Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach

Abstract: The knowledge of physico-chemical properties of carbon nanotubes, including behavior in organic solvents is very important for design, manufacturing and utilizing of their counterparts with improved properties. In the present study a quantitative structure-activity/property relationship (QSAR/QSPR) approach was applied to predict the dispersibility of single walled carbon nanotubes (SWNTs) in various organic solvents. A number of additive descriptors and quantum-chemical descriptors were calculated and utilize… Show more

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Cited by 17 publications
(9 citation statements)
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“…The dispersibility of SWNTs in a series of 29 different organic solvents taken in the literature [5,6]. The endpoint is decimal logarithm of dispersibility Cmax expressed in mg/mL.…”
Section: Datamentioning
confidence: 99%
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“…The dispersibility of SWNTs in a series of 29 different organic solvents taken in the literature [5,6]. The endpoint is decimal logarithm of dispersibility Cmax expressed in mg/mL.…”
Section: Datamentioning
confidence: 99%
“…The estimation of the domain has been done by scheme described in the literature [16]: the solvent with sum of defects for the SMILES less than average value of this parameter (for the training set) multiplied by 2: (6) [ Table 4, around here] One can see (Table 4) the distribution into the training, calibration, and validation sets has influence upon the domain of applicability, but this situation gives possibility to select preferable from the statistical point of view the distribution (minimum of the above-mentioned defect).…”
Section: Domain Of Applicabilitymentioning
confidence: 99%
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