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Showing 1 to 6 of 6 for “"semiempirical calculations"”.
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Feynman-Dyson perturbation theory applied to model linear polyenes
… from quantum field theory, was employed in semiempirical calculations on trans - polyacetylene. A variety of soliton-like excited states of the molecule were studied by the PPP-UHF-RPA method. The results of this study provide useful information on the nature of these states, which are …
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Liquid crystals for light emitting diodes
… emitting diodes (OLEDs), were investigated. Semiempirical calculations were carried out on monomers and anti-cofacial dimers built from our molecules, representing molecules in solution and thin film respectively. Compared to the monomer a doubling of the oscillator strength in the dimer was …
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Theoretical Studies of the Energies and Geometries of Strained Hydrocarbons
… fourth develops methodology.</p> <p>Project I. Semiempirical calculations have been performed on a variety of hydrocarbons composed of fused cyclobutane rings using the MNDO, AM1 and MM2 methods. The systems studied include linearly concatenated cyclobutanes (ladderanes), cyclic structures …
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Towards the Design of Carnitine Acyltransferase Inhibitors: Modeling the Conformational Behavior of (<em>R</em>)-Carnitine, (<em>R</em>)-Acetylcarnitine, Morpholinium rings, and 2-Oxo-1,3,6-dioxazaphosphacinium rings
Full grid-search semiempirical calculations (AM1 and AM1/COSMO) on zwitterionic acetylcarnitine and carnitine, cationic acetylcholine and choline, and 3-acetoxypropanoate and 3-hydroxypropanoate in the gas phase and solution were performed. The calculated ΔH<sub>hydr</sub> for hydrolyses of …
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The Ab Initio Calculation of the Chemical Shift Tensor and its Application for the Structure Determination in Ordered and Disordered Phases by Means of Solid-State Nuclear Magnetic Resonance
… of spin systems from arbitrary ab initio calculations. This was accomplished by the development of the Gau2Sim program library. The application of the included functions to a chemical shift tensor yields the isotropic chemical shift and the anisotropic information in its two established …
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Darstellung und Charakterisierung neuartiger C-Arylcalix(4)resorcinarene
In der vorliegenden Arbeit wird die Darstellung und Charakterisierung von aromatisch substituierten Calix(4)resorcinarenen behandelt. Im zweiten Kapitel werden die Grundlagen und Besonderheiten bei Calix(4)resorcinarenen angesprochen. Ein Überblick über die wichtigsten Verbindungen dieser Gruppe …