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 7 of 7 for “"quantum-chemical studies"”.
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Quantum Chemical Studies of Macropolyhedral Boranes and Related Clusters
An Borhydrid-Clustern wurden Dichtefunktional-Rechnungen durchgeführt um Regeln zu finden, die ihren Strukturen und relativen Stabilitäten zugrunde liegen. Dazu wurden Strukturinkremente für unvorteilhafte Strukturmerkmale ermittelt, und zwar in 11-Vertex nido- und 12-Vertex closo- Carboranen, …
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Quantum Chemical Studies for the Engineering of Metal Organic Materials
… The theory levels used include semi-empirical quantum mechanical calculations with the PM7 Hamiltonian and, Density Functional Theory (DFT) to predict the geometry and electronic structure of the ground state, and Time Dependent DFT (TD-DFT) to predict the excited states and the optical …
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NMR, Crystallographic and Quantum Chemical Studies of Metalloproteins and Bisphosphonate Inhibitors
… in heme proteins and model systems by using quantum chemical techniques. This work includes density functional theory investigations of the 1H, 13C, 15N and 19F NMR hyperfine shifts, Mossbauer electric field gradient tensors (quadrupole splittings and asymmetry parameters) and their …
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NMR, Crystallographic and Quantum Chemical Studies of Amino Acids in Peptides and Proteins
… and quantitative relationships between chemical shift and geometry of amino acids in protein. First, we used ab initio quantum chemical techniques to compute the Back-bone Calpha and Cbeta NMR chemical shielding of 20 amino acids in their most populous conformations. The computed tensor …
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Ab initio determination of kinetics for atomic layer deposition modeling
… structures, and energetics obtained from quantum-chemical studies. Using transition state theory and partition functions from statistical mechanics, equilibrium constants and reaction rates can be calculated. Several tools were created in Python to aid in the calculation of these …
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Charge Transfer Reactions in Porous Materials
… leading to significant changes in their chemical dynamics. In this dissertation, the effects of confinement on chemical behavior are studied. By understanding how the properties of a material affect functionality, the rational design of porous materials for applications such as catalysis …