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Skip to Search Results- 19Graduate and Postdoctoral Studies (GPS), Faculty of
- 19Graduate and Postdoctoral Studies (GPS), Faculty of /Theses and Dissertations
- 2Chemistry, Department of
- 2Chemistry, Department of/Journal Articles (Chemistry)
- 1Biological Sciences, Department of
- 1Biological Sciences, Department of/Journal Articles (Biological Sciences)
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Spring 2016
Hybrids formed by biological entities and human-made nano-structures have been intensively studied in recent years due to their very interesting properties and applications. DNA-carbon nanotube (CNT) hybrid is one such material and the motivation of this PhD study. The interaction of DNA building...
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Effects of Size and Coalescence on the Interfacial Dynamics of Nanoparticles: A Molecular Dynamics Study
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Normally chemically inert materials such as Au have been found to be catalytically active in the form of particles whose size is about 1 nm. Direct and indirect observations of various types of metal nanoparticles (NPs) in this size range, under catalytically relevant conditions for fuel-cell...
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On the atomistic simulation approach towards the estimation of the polymer/solvent mutual diffusion coefficient
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With increasing computational power, the multi scale simulation of materials is getting more possible. To show the ability of this method to address macro scale problems, in this work, the problem of polymer/solvent mutual diffusion was selected based on its scientific and industrial...
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Fall 2013
Between the world of classical and quantum mechanics there lies a region where both are used to provide an accurate (quantum) but computationally tractable (classical) description of motion: semiclassical mechanics. The heart of semiclassical theory is the use of the classical path (or,...
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Fall 2015
Microtubules are cellular structures that are crucial to many cellular functions including maintenance of cell shape, vesicular transport, and cell division. The dynamic instability of microtubules is the basic feature which enables them to do their cellular functions. Their pivotal role in cell...
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Molecular Dynamics Investigation on the Aggregation of Polyaromatic Compounds in Water and Organic Solvents
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Aggregation of polyaromatic (PA) compounds has drawn great interest due to their wide impacts in areas such as petroleum processing. Despite the extensive studies on PA compounds, fundamental knowledge of their aggregation behaviors is still missing at atomistic level. For instance, it’s still...
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Structure and stability of carbohydrate-lipid interactions: Methylmannose polysaccharide-fatty acid complexes
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Klassen, John S., Siuda, Iwona, Renaud, Justin, Tieleman, D. Peter, Kitova, Elena N., Liu, Lan, Mayer, Paul M., Richards, Michele R., Lowary, Todd L.
We report a detailed study of the structure and stability of carbohydrate–lipid interactions. Complexes of a methylmannose polysaccharide (MMP) derivative and fatty acids (FAs) served as model systems. The dependence of solution affinities and gas-phase dissociation activation energies (Ea) on FA...
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The effects of annealing treatment on mechanical properties of nanocrystalline α-iron: an atomistic study
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Nanocrystalline metallic materials demonstrate superior mechanical, optical, and electric properties. Claims are often found in the literature that metallic materials can be nanocrystallized by severe plastic deformation (SPD). However, SPD does not generate a well-defined nanocrystalline...