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 8 of 8 for “"Ab-initio-Rechnung"”.
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Reaktionspfadbeschreibung der Vinyliden-Acetylen Umlagerungsreaktion
… kürzlich von Schork et al. mit Hilfe einer ab initio-Rechnung theoretisch erfolgreich simuliert werden. Basierend auf einem Reaktionspfadkonzept und einer lokal harmonischen Näherung, die auf der neuen Potentialfläche von Schork beruht, wurden in der vorliegenden Diplomarbeit Spektren, …
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Rotationsspektroskopische und quantenchemische Studien zur Methyltorsion in halogenierten Dimethylethenen
… barrier heights were found to be in reasonable agreement with corresponding ab initio results. By comparing the data of halogenodimethylethenes and halogenopropenes it was possible to develop an incremental method for predicting internal rotation potential barriers.
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Quantenmechanische Berechnung der CD-Spektren von Cyclohexandionderivaten, Lactamen, Ribonuclease A sowie von Androstan-Bisporphyrinen
… is of special interest. Semiempirical and ab initio calculations were performed on cyclohexandione derivatives, bicyclic lactams, the protein Ribonuclease A and androstan-bisporphyrins. The objective for the smaller molecules was to predict the absolute configuration of the compounds by …
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Berechnung von Stufenkanten auf der As-bedeckten Si(111)-Oberfläche mit einem parallelisierten ab initio Programm
… are represented in a basis of plane-waves labeled by G-vectors of the reciprocal lattice. Corresponding to the indices k, v and G of the coefficients of the wavefunctions three parallelisation strategies are considered, each allocating partial ranges of the respective index to individual …
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Entwicklung der Ansteuerung eines Molekülstrahl-FT-Mikrowellenspektrometers und mikrowellenspektroskopische Untersuchungen an einigen Fruchtestern
… for short allocation times (a few ns) and enabled phase synchronous repetition of the experiment. When the control software of the fast A/D converter (up to 100 MS/s) was developed it was found, that the start of the recording showed some jitter with respect to the trigger signal. This …
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Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method
In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to …
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All-electron GW calculations for perovskite transition metal oxides
… structure with stoichiometric composition ABO3, compounds with a wide range of material properties can be synthesized. This makes perovskite transition-metal oxides a unique formal laboratory to test models and theories pertaining to solid state physics. The goal of this thesis is to shed …
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Advanced electronic structure theory: from molecules to crystals
In dieser Dissertation werden ab initio Theorien zur Beschreibung der Zustände von perfekten halbleitenden und nichtleitenden Kristallen, unter Berücksichtigung elektronischer Korrelationen, abgeleitet und angewandt. Als Ausgangsbasis dient hierzu die Hartree-Fock Approximation in Verbindung mit …