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Showing 1 to 7 of 7 for “"ONIOM"”.
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Theoretical Characterization of Non-Covalent Weakly Bound Clusters Through the Application of Sophisticated Computational Quantum Chemistry Methodologies and the Development of Integrated Fragmentation Techniques
… fragmentation method, which is cast within the ONIOM framework, is used for the determination of Cartesian analytic gradients for the purpose of geometry optimizations.
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SEMICLASSICAL APPROACHES FOR RATE CONSTANT CALCULATIONS AND VIBRATIONAL SPECTROSCOPY
… in matrici criogeniche utilizzando metodi ONIOM QM/MM e solvatazione implicita (come PCM e SMD) accoppiati con l'SCTST. Dal punto di vista spettroscopico, viene rivisitata la capacità del metodo di Traiettoria Quasi-Classica (QCT) di simulare spettri di potenza vibrazionali. Vengono …
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A Computational Investigation of the Mechanism of CB1954 Reduction by E.coli Nitroreductase
… binding modes of the substrate. Finally, ONIOM calculations were utilised to examine substrate orientations and electronic states at a quantum mechanical level with key active site amino acids present at a molecular mechanics level. Calculations with the MPW1PW91 density functional and …
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Asymmetric Catalysis with Brønsted Acids: Experiments and Calculations
… / Molecular Mechanics methods—mostly the ONIOM approach to calculate such large systems with the whole catalyst structure—were used in order to find diastereomeric transition states and to understand how the catalyst induces chirality during the enantiodetermining step. Furthermore, …
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The Binding Pockets of QA and QB in the Photosynthetic Reaction Center of Rba. sphaeroides Probed by Pulsed EPR
… site, experimental parameters were compared to ONIOM (QM/MM) calculations. The protons coupled to QB were thus assigned to histidine at L190, peptide protons from L225 and L224 and a serine hydroxyl from L223.
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Development and Application of Computational Methods for the Prediction of Chiral Phosphoric Acid Catalyst Performance
… I show, using detailed DFT and ONIOM calculations, that transition states of these reactions involve hydrogen bonding from both the hydroxyl group on the imine and the nucleophile’s proton to the phosphate catalyst. In Chapter 7, computational analysis is used to provide insight …
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Computational predictions and reactivity analyses of organic reactions
… based on the conformation labelling system, ONIOM calculations and Python scripting. The change in enantiomeric excess due to variations in the catalyst can be explained based on conformational changes and structural deformations. In the enantioselectivity-determining radical addition step, …