Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 3 of 3 for “"DFT and ab-initio calculations"”.
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Rotational spectra and molecular structures of organometallic and organic molecules
Understanding the nature of chemical bonds constitutes a major theme of this thesis. This thesis investigates the gas phase rotational spectra, electronic charge distributions and molecular structures of organometallic and organic molecules, using high-resolution pulsed beam Fourier transform …
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Investigating and Enhancing Spin Reversal Barriers in Dinuclear 4f Single-Molecule Magnets and the Ultimate Shift to Mononuclear 3d Complexes
… for molecular magnetic materials to become applicable, they must retain their magnetisation at reasonable temperatures, which can be achieved with high energy barriers for spin reversal and high blocking temperatures. In the field of Single-Molecule Magnets (SMMs), over the last decade, the main …
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The ground and excited state molecular structure of model systems undergoing photochemical processes and the characterization of active agents by means of vibrational spectroscopy and theoretical calculations
The present thesis reports about vibrational and quantum chemical investigations on model systems undergoing photochemical processes and pharmaceutically active compounds, respectively. Infrared (IR) and Raman spectroscopy were applied for the characterization of the ground state molecular …