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http://hdl.handle.net/10603/563164
Title: | Quantum mechanical studies on quantitative modelling of physic chemical properties and nanotoxicity through electron correlation based molecular descriptors |
Researcher: | Chayawan |
Guide(s): | Vikas |
Keywords: | Carbon nanotubes Electron Metal oxides Nanotoxicity Quantum mechanic |
University: | Panjab University |
Completed Date: | 2016 |
Abstract: | This PhD work aims to explore the hypothesis that the origin of physico-chemical properties and nanotoxicity of environmentally relevant molecules can be traced to the electron-correlation. The hypothesis has been investigated through the quantitative structure activity/property relationships (QSAR/QSPR) methodology presented in the Chapter 1. Out of various QSAR/QSPR methodologies available, simple linear and multi-linear regression methods are employed, however, deploying the state-of-the-art internal and external validation procedures. The physico-chemical properties which have been investigated include supercooled vapour pressure, aqueous solubility, partition-coefficients, namely the octanol-air and octanol-water partition coefficients, whereas the nanotoxicological aspects have been investigated through the adsorption of probe compounds by multiwalled carbon nanotubes (MWCNTs) besides evaluating the toxicity of the metal-oxides nanoparticles. newline |
Pagination: | xvi, 470p. |
URI: | http://hdl.handle.net/10603/563164 |
Appears in Departments: | Department of Chemistry |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
01_title.pdf | Attached File | 3.95 kB | Adobe PDF | View/Open |
02_prelim pages.pdf | 1.54 MB | Adobe PDF | View/Open | |
03_chapter1.pdf | 1.42 MB | Adobe PDF | View/Open | |
04_chapter2.pdf | 1.38 MB | Adobe PDF | View/Open | |
05_chapter3.pdf | 2.17 MB | Adobe PDF | View/Open | |
06_chapter4.pdf | 1.67 MB | Adobe PDF | View/Open | |
07_chapter5.pdf | 2.56 MB | Adobe PDF | View/Open | |
08_chapter6.pdf | 1.54 MB | Adobe PDF | View/Open | |
09_chapter7.pdf | 103.29 kB | Adobe PDF | View/Open | |
10_annexures.pdf | 13.46 MB | Adobe PDF | View/Open | |
80_recommendation.pdf | 105.16 kB | Adobe PDF | View/Open |
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