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 14 of 14 for “"Forcefield"”.
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Neural correlates of motor performance in primary motor cortex
… during, and after the application of an external forcefield to the hand of a primate performing a motor reaching task have been described. In these forcefields, forces that are proportional in magnitude and perpendicular in direction to the velocity of the hand are generated, resulting in …
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A computational analysis of the vibrational absorption of molecular solids in the teraherz range
… of the spectra, one based on molecular forcefields (DMACRYS), the other on solid state density functional theory (CASTEP). We compare low temperature determinations of several molecular organic crystals to calculated spectra, and attempt to assign calculated modes of vibrations to …
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EXPLORING THE EFFECTS OF PHYSIOLOGICAL ENVIRONMENT ON AMYLOID AGGREGATION
… simulations, we have developed a coarse-grained forcefield (ProMPT: Protein Model with Polarizability and Transferability) that uses reduced spatial resolution to accelerate phase-space exploration. The forcefield can capture secondary and tertiary folding of protein structures with minimal …
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Molecular Dynamic Simulation of Polysiloxane
… dynamics simulation paired with the Reaxff forcefield provides a framework to simulate the complex processes involved in pyrolysis such as chemical reactions and a combination of thermodynamic and kinetic interactions. This Thesis examines firstly the size effect that a system can have on …
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The use of computerised personnel information systems by human resource specialists in the public sector
… encouraging forces and were aggregated into a forcefield diagram. Furthermore it was shown that most practitioners had not yet evolved into proactive human resource managers. Suggestions for 'best practice' with respect to choice, use and development of CPIS are provided.
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Establishing Faithful Simulation of Polar Surfaces in Contact with the Aqueous Phase
… of a sodium chloride (111) slab, treated with a forcefield, an electrolyte can provide charge compensation. Next, we compare our boundary conditions to those used in published work on polar silver iodide in the context of ice nucleation. We demonstrate that standard `dipole-correction' methods …
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The Art of the Bodge: Understanding bodging as a methodology when working with themes of sexual violence in the mediums of sculpture and writing
… on intuitive responses to being within the ‘forcefield of power’, and this is understood as ‘bodging’. The methodology of ‘bodging’ has developed in a hodgepodge way through intense periods of research practised in different states of being ‘outside’ – away from my birth country, away from …
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Lucretian stillness and motion as political metaphors in Ovid’s Metamorphoses
… in Met. 3-5: extreme stillness, a lethargic forcefield, and a Lucretian-inspired isolated flicker of motion. I argue that these combinations of stillness and lethargy symbolize political sleepiness and silencing. In Chapter 3, I demonstrate that Ovid’s House of Fama shares with his Pyramus …
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Development of Amorphous Ternary Solid Dispersions of a Novel Anti-Tubercular Indole-2-Carboxamide Derivative with Curcumin/Clofazimine for Tuberculosis Treatment
… (docking studies using MOE with the MMFF94x forcefield) were utilized to understand the interaction between compounds and polymers. In the case of ternary solid dispersions, North 2: CUR: EPO at 1:1:2 w/w/w, North 2: CUR: HPMC at 1:1:2 w/w/w, and North 2: CUR: PVP at 1:1:2 w/w/w, North …
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The effect of macromolecular crowding on the structure of the protein complex superoxide dismutase
… using an all atom MD simulation with the CHARMM forcefield and the crystallographically resolved structures of SOD and PEG. Two parallel MD simulations were performed for SOD in water and SOD in 40% PEG for over 150~ns. Over the period of the simulation the SOD structure in 40% PEG did not change …
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From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines
… of peripheral modification, a molecular dynamics forcefield within the CHARMM parameterization model was developed specific to these Pcs. This also allows for the simulation of bulk and thin film properties important to various application areas. Finally, we propose a completely solid state dye …
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Physical crosslinking of gelatin : a supramolecular approach to biomaterials
… wt.-% water content, using the second generation forcefield CFF91. The validation of the models was obtained by the comparison with specific experimental data such as, density, peptide conformational angles and X-ray scattering spectra. The models were then used to predict the supramolecular …
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Atomistic Characterization and Modeling of the Deformation and Failure Properties of Asphalt-Aggregate Interface
… and moisture sensitivity. Specifically, CVFF-aug forcefield is employed in the atomistic calculations to study the fundamental failure processes that appear at the interface as a result of a mechanical deformation. There are five primary aspects to this dissertation. First, the multiscale features …