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 20 of 261 for “"Computational Study"”.
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A computational study of germanium dioxide
… only because it has not undergone the same vast computational exploration as has silicon dioxide, but also because it possesses some quite interesting features. One is the coexistence of two radically different crystal structures at ambient conditions. Another trait is that GeO$_{2}$ readily …
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Computational Study of Multisensory Gaze-Shift Planning
… as a single executive program and propose computational models for them in a unified framework. The first spatial problem is viewed as inferring the cause of cross-modal stimuli, whether or not they originate from a common source (chapter 2). We propose an evidence-accumulation …
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A Computational Study on 18+δ Organometallics
The B3LYP density functional has been used to calculate properties of organometallic complexes of Co(CO)3 and ReBr(CO)3, with the chelating ligand 2,3-bisphosphinomaleic anhydride, in 19- and 18-electron forms. The SBKJC-21G effective core potential and associated basis set was used for metals …
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A computational study of supported rhodium catalysts
In this work, density functional theory (DFT) was used to obtain microscopic structures of heterogeneous catalysts based on rhodium supported on a metal oxide (-Al2O3). Two different methodologies were used. The first methodology uses a periodic model and a plane-wave basis set to solve the …
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Computational study of actin morphology and rheology
… of cells. Although various theoretical, computational, and experimental investigations have been conducted, the underlying bases for these critical mechanical properties are still poorly understood. This thesis examines the morphology and rheology of actin networks through the development …
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A computational study of Trishomocubane amino acid dipeptide
A dissertation submitted in partial fulfilment of the requirements for the degree of Master of Technology: Chemistry, Durban Institute of Technology, Durban, South Africa, 2004.
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Computational study on the selectivity of iron-containing hydroxylase
… step. The second part of the project is the study on non-heme hydroxylase PtlH. In this section, a new descriptor ΔGCat Effi that is related to both the substrate binding affinity and activation barrier associated with the rate-limiting hydrogen abstraction step was proposed and tested. With …
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Computational Study of Two-Dimensional Materials for Energy Applications
… molecules on a hBN substrate. A comprehensive study revealed twelve orientations of C60 molecules relative to the hBN surface. Theoretical calculations on the binding energies of the twelve configurations show that the energy increases by a factor of ∼5-7 when vdWs interactions are included. …
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Computational study of graphene nanopore sensor for DNA sensing
Inexpensive and fast methods to sequence the genome of individuals using nanopore technology can lead to tremendous advancement in the eld of modern medicine. The thickness of the membranes employed in nanopore-based sensors presents a fundamental limitation to the physical dimension, of the …
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A Structural and Computational Study of GABAA Receptor Diversity
… segregate into distinct subcomplexes. A computational model of receptor assembly was developed and combined with published single-cell RNA sequencing data to calculate the upper boundary for receptor diversity in recombinant systems and in vivo. These findings suggest that differential …
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Experimental and computational study of the mechanics of chikungunya
… into host cells. This dissertation aimed to study experimentally and computationally the mechanical properties of chikungunya virus to enable mechanobiological investigations of interactions between the chikungunya virus, and other enveloped viruses, and host cells involved in the infection …
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Computational study of rotating stall in high-speed compressor
Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Aeronautics and Astronautics, 2003.
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Nanoporous graphene as a desalination membrane : a computational study
With conventional water sources in short and decreasing availability, new technologies for water supply have a crucial role to play in addressing the world's clean water needs in the 21st century. In this thesis, we examine how nanometer-scale pores in single-layer freestanding graphene can …
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Modeling Regional Variation of Cortical Spreading Depression: A Computational Study
Cortical Spreading Depression(CSD) is a pathological phenomenon in the central nervous system in which normal cellular function is disrupted by a prolonged depolarization due to massive ionic fluxes. This spreads at a rate of millimeters per minute and is connected to with several medical …
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