Shodhganga : a reservoir of Indian theses @ INFLIBNET
The Shodhganga@INFLIBNET Centre provides a platform for research students to deposit their Ph.D. theses and make it available to the entire scholarly community in open access.
Please use this identifier to cite or link to this item:
http://hdl.handle.net/10603/253793
| Title: | Density functional studies on structural electronic and oxidative properties of transition metal oxide clusters |
| Researcher: | Indu |
| Guide(s): | Goel, Neetu and Gupta, Shuchi |
| Keywords: | Density Functional Theory Physical Sciences,Chemistry,Chemistry Physical Quantum Chemistry Reaction Mechanisms Substrate Effect Transition Metal Oxide Clusters |
| University: | Panjab University |
| Completed Date: | 2019 |
| Abstract: | The current work is directed towards gaining a fundamental knowledge of the various properties of transition metal oxide (i.e. (TiO2)3, CrO3, (CrO3)3 and (ZnO)3) clusters such as, oxidation, catalysis, photophysical properties due to their diverse technological and commercial applications. Rigorous Quantum Mechanical calculations have been performed within the formalism of density functional theory (DFT) and time-dependent DFT (TDDFT) methods. |
| Pagination: | xv,161p. |
| URI: | http://hdl.handle.net/10603/253793 |
| Appears in Departments: | Department of Chemistry |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 01_title.pdf | Attached File | 144.75 kB | Adobe PDF | View/Open |
| 02_certificate.pdf | 669.34 kB | Adobe PDF | View/Open | |
| 03_acknowledgement.pdf | 244.5 kB | Adobe PDF | View/Open | |
| 04_contents.pdf | 191.13 kB | Adobe PDF | View/Open | |
| 05_list_of_figures.pdf | 312.27 kB | Adobe PDF | View/Open | |
| 06_list_of_tables.pdf | 145.72 kB | Adobe PDF | View/Open | |
| 07_list_of_schemes.pdf | 141.85 kB | Adobe PDF | View/Open | |
| 08_chapter1.pdf | 257.92 kB | Adobe PDF | View/Open | |
| 09_chapter2.pdf | 616.78 kB | Adobe PDF | View/Open | |
| 10_chapter3.pdf | 1.69 MB | Adobe PDF | View/Open | |
| 11_chapter4.pdf | 2 MB | Adobe PDF | View/Open | |
| 12_chapter5.pdf | 1.16 MB | Adobe PDF | View/Open | |
| 13_chapter6.pdf | 1.34 MB | Adobe PDF | View/Open | |
| 14_summary_and_future_outlook.pdf | 125.28 kB | Adobe PDF | View/Open | |
| 15_list_of_publications.pdf | 65.06 kB | Adobe PDF | View/Open | |
| 16_papers_presented_and_conferences_attended.pdf | 102.47 kB | Adobe PDF | View/Open |
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