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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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The effects of annealing treatment on mechanical properties of nanocrystalline α-iron: an atomistic study
DownloadFall 2015
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...
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Study of the Thermal Stability of Hydrotalcite and Carbon Dioxide Capture Capacity of Hydrotalcite-derived Mixed Oxides using Molecular Dynamics Simulation
DownloadFall 2017
Hydrotalcites (HTlcs) or layered double hydroxides (LDHs) are used in a wide range of applications such as catalysis, electrochemical sensors, wastewater treatment and carbon dioxide (CO2) capture. In this study, molecular dynamics simulation was employed to investigate carbon dioxide adsorption...
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Structure and stability of carbohydrate-lipid interactions: Methylmannose polysaccharide-fatty acid complexes
Download2016
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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Structure and stability of carbohydrate-lipid interactions: Methylmannose polysaccharide-fatty acid complexes
Download2016
Mayer, Paul M., Richards, Michele R., Lowary, Todd L., Renaud, Justin, Klassen, John S., Tieleman, D. Peter, Kitova, Elena N., Liu, Lan, Siuda, Iwona
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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On the Atomistic Simulation Approach Towards the Structural Stability of the ZnS Nanoparticles
DownloadFall 2015
Recently, ZnS quantum dots have attracted a lot of attention since they can be a suitable alternative for cadmium-based quantum dots, which are known to be highly carcinogenic for living systems. Suitable optoelectronic properties and non-toxic nature of ZnS quantum dots capacitate exiting...
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On the atomistic simulation approach towards the estimation of the polymer/solvent mutual diffusion coefficient
DownloadSpring 2015
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 2015
Solar energy holds great potential in securing humanity’s energy future in a sustainable manner. Unfortunately, the costs of silicon photovoltaics continue to impede the use of solar energy. Polymer solar cells (PSCs) can make solar energy more affordable due to their lower production costs....
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2005
Van Domselaar, G.H., Maiti, R., Wishart, D.S.
MovieMaker is a web server that allows short (~10 s), downloadable movies of protein motions to be generated. It accepts PDB files or PDB accession numbers as input and automatically calculates, renders and merges the necessary image files to create colourful animations covering a wide range of...
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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...