Vinsamlegast notið þetta auðkenni þegar þið vitnið til verksins eða tengið í það: https://hdl.handle.net/1946/15774
In this study, density functional theory (DFT) was used to develop a suitable computational model for a molybdenum sulfur compound. The PBE0 hybrid functional, a def2-TZVPD basis set for all atoms and ECPs for the molybdenum atoms was used. Solvent and dispersion effects were accounted for to obtain more reliable reaction energies.
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snaedis_thesis.pdf | 1,27 MB | Opinn | Heildartexti | Skoða/Opna | |
28-abr-2016.pdf | 670,91 kB | Lokaður | Yfirlýsing |