Please use this identifier to cite or link to this item:
http://hdl.handle.net/10603/555403
Title: | Quantum mechanical studies on electron correlation based modelling of physic chemical properties and nanotoxicity of carbon nanomaterials |
Researcher: | Suman Lata |
Guide(s): | Vikas |
Keywords: | Carbon Nanomaterials Chemistry Physical Modelling Nanotoxicity Physico Chemical properties Quantum Mechanical Descriptors |
University: | Panjab University |
Completed Date: | 2019 |
Abstract: | The thesis was quite successful in revealing the role of electron-correlation (the instantaneous inter electronic interactions) and its contribution to quantum-mechanical descriptors in the origin of physicochemical properties and nanotoxicty of carbon nanomaterials (CNMs). This thesis was able to successfully develop the internally robust and externally predictive pure quantum-mechanical models for the adsorption of organic compounds by carbon nanomaterials (CNMs). The quantum-mechanical models and quantum-mechanical-LSERs proposed in the thesis are equally reliable as existing LSERs for the adsorption by CNMs, and hence this offers a viable alternative to the existing models. newline |
Pagination: | xvi, 720p. |
URI: | http://hdl.handle.net/10603/555403 |
Appears in Departments: | Department of Chemistry |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
01_title.pdf | Attached File | 152.17 kB | Adobe PDF | View/Open |
02_prelim pages.pdf | 1.89 MB | Adobe PDF | View/Open | |
03_chapter1.pdf | 1.41 MB | Adobe PDF | View/Open | |
04_chapter2.pdf | 991.97 kB | Adobe PDF | View/Open | |
05_chapter3.pdf | 1.36 MB | Adobe PDF | View/Open | |
06_chapter4.pdf | 1.02 MB | Adobe PDF | View/Open | |
07_chapter5.pdf | 1.17 MB | Adobe PDF | View/Open | |
08_chapter6.pdf | 1.54 MB | Adobe PDF | View/Open | |
09_chapter7.pdf | 1.06 MB | Adobe PDF | View/Open | |
10_chapter8.pdf | 398.58 kB | Adobe PDF | View/Open | |
11_annexures.pdf | 7.08 MB | Adobe PDF | View/Open | |
80_recommendation.pdf | 550.31 kB | Adobe PDF | View/Open |
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