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 13 of 13 for “"Energetic properties"”.
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A thermodynamic definition of protein folds
… thermodynamic viewpoint based upon their average energetic properties. We show that this model can be used to (1) better characterize the partial unfolding process of proteins, and (2) reclassify the protein fold space from a new perspective.
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STRUCTURE AND PROPERTIES OF NOVEL ENERGETIC COORDINATION COMPLEXES AND THEIR POTENTIAL AS MAGNETICALLY SWITCHABLE EXPLOSIVES
In the field of energetics, much effort is focused on the development of safe, high performance energetic materials for use in military and civilian sectors. An effective explosive must possess good energetic properties such as high energy density, detonation velocity, and detonation pressure. Such …
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Energy and topology of heteropolymers
The properties of biological polymers are controlled by two fundamental aspects: the energetic interactions, and the topological properties due to the fact that they are chains of connected monomers. In this thesis I study the interplay of topological and energetic properties in heteropolymers. We …
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Catalytic coatings for vanadium-based hydrogen membranes
… functional theory simulations revealed superior energetic properties for hydrogen adsorption and dissociation on the V2O¬3 (0001) surface compared to other V oxide states. Lastly, vanadium sputter conditions and fabrication of composite Pd/V/Pd membranes on porous ceramic supports were studied to …
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Protein Coevolution and Coadaptation in the Vertebrate bc1 Complex
… in other words maintenance, of many biochemical properties, whereas sites on helix H of cyt b, which flanks the active sites Qo and Qi, were shown to exhibit coadaptation, in other words coordinated shifts in the specific properties equilibrium constant and solvent accessible reduction ratio. …
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Observational Studies of Rare Quasar Outflows: the FeLoBALs
… in order to determine their kinematic and energetic properties and how they affect their host galaxy and its surroundings. If an outflow is sufficiently powerful to have an effect, a process known as active galactic nucleus (AGN) feedback, it can deplete the galaxy's gas reservoir required …
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MOLECULAR DYNAMICS SIMULATIONS OF BIOLOGICAL MACROMOLECULES: APPLICATIONS TO STRUCTURAL VACCINOLOGY AND PEPTIDE DESIGN
… for reliable prediction of their interaction properties. This is particularly true for proteins recognizing specific antibodies, where the prediction of antibody-binding sites, called epitopes, has proven challenging. The antibody-binding properties of an antigen depend on its structure and …
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Using molecular dynamics to probe protein conformational transition mechanisms at the membrane surface
… for peripheral proteins. The physicochemical properties of the model are fully characterized and compared to conventional membranes, showing good agreement with key elastic, electric, and energetic properties of the membrane. Moreover, the HMMM model is utilized to simulate the unbiased …
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Revitalizing Simulations of Colloidal and Interfacial Systems: From Atomistic Trajectories to Data-Centric Insights
… integrating structural, thermodynamic, and energetic perspectives to establish governing principles for system behavior. The first theme elucidates the interplay between asphaltene aggregation and water-in-oil droplet coalescence. Molecular Dynamics (MD) simulations conducted in pentane …
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Tetrazines and N-Rich Organic Compounds Throughout the Fields of Materials Chemistry
… From discovering new compounds with physical properties such as luminescence, conductivity, or magnetism (or any combination thereof), to enhancing the efficiency of catalytical materials, to working closely with engineers in an effort to create novel devices, the number of avenues through …
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Accurate charge densities of amino acids and peptides by the Maximum Entropy Method
… densities obtained from the MEM exhibit similar properties as those obtained from the multipole method. However, it is demonstrated that the features of hydrogen bonds are described more convincingly by the MEM than by the multipole method. By comparison of densities at BCPs from the MEM with the …
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Synthesis, Characterization, And Properties Of Peroxo-Based Oxygen-Rich Compounds For Potential Use As Greener High Energy Density Materials
… peroxide (MEKP) are the only well-studied highly energetic peroxides. However, due to their high impact and friction sensitivities, low thermal stabilities, and low detonation velocities they have not found any civil or military HEDM applications. </p> <p> In this dissertation research, we have …
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Molecular detection and charcaterisation of biologically relevant free radicals during surgical ischaemia-reperfusion
… one investigated the geometry and thermodynamic properties of vitamin C. Calculations were carried out at the restricted and unrestricted B3LYP/6-31+G(d,p), B3LYP/6-311++G(d,p) and B3LYP/EPR-II levels for two conformers (1 and 2) of L-ascorbic acid and their respective oxidation products to …