Browsing Chemistry by Title
Now showing items 565-584 of 839
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Path integral ground state approaches for the study of weakly bound clusters and confined molecules
(University of Waterloo, 2018-09-21)This thesis presents the study of weakly bound clusters in the ground state (or the zero-temperature limit) using path integral molecular dynamics. Specifically, we look individually at the quantum properties of small ... -
A path integral ground state replica trick approach for the computation of entanglement entropy of dipolar linear rotors
(AIP Publishing, 2020-05-14)We calculate the second Rényi entanglement entropy for systems of interacting linear rotors in their ground state as a measure of entanglement for continuous rotational degrees of freedom. The entropy is defined in relation ... -
A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions
(American Institute of Physics, 2018-05)We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for ... -
A path integral Monte Carlo method for obtaining thermodynamic properties of nonadiabatic systems
(University of Waterloo, 2017-09-22)The calculation of thermochemical properties is an important goal of quantum chemistry. Calculation techniques are well established for stable molecules. They are used routinely to calculate Gibbs energy (G) for stable ... -
pH-Responsive Poly(Ethylene Glycol)- block -Polylactide Micelles for Tumor-Targeted Drug Delivery
(American Chemical Society, 2017-08-16)A biodegradable micellar drug delivery system with a pH-responsive sheddable PEG shell was developed using an acetal-linked poly(ethylene glycol)-block-polylactide (PEG-a-PLA) copolymer and applied to the tumoral release ... -
Pharmaceutical Applications of Gemini Surfactants
(University of Waterloo, 2011-01-10)Gemini surfactants are an intriguing class of surface active agents that are comprised of two surfactant monomers chemically linked at or near the headgroups by a rigid or flexible spacer. In comparison to their corresponding ... -
Photoaffinity Labels of Daptomycin
(University of Waterloo, 2014-05-23)Daptomycin (Dap) is a cyclic lipodepsipeptide antibiotic that is currently used in the treatment of bacterial infections caused by Staphylococcus aureus including the strains that are methicillin-resistant (MRSA), as well ... -
Photocatalytic Degradation of Microcystins by TiO2 Using UV-LED Controlled Periodic Illumination
(Multidisciplinary Digital Publishing Institute, 2019-02-14)Toxic microcystins (MCs) produced by freshwater cyanobacteria such as Microcystis aeruginosa are of concern because of their negative health and economic impacts globally. An advanced oxidation process using UV/TiO2 offers ... -
Photophysical and Optoelectronic Properties of Pristine, Doped and Surface-Functionalized Two-Dimensional Zinc Oxide Nanostructures
(University of Waterloo, 2016-01-20)As one of the most studied transparent conducting oxides, zinc oxide (ZnO) has received a lot of attention due to its physical, chemical, optical and optoelectronic properties. The present study focusses on the photophysical ... -
Physicochemical properties of isolated biomolecule clusters
(University of Waterloo, 2017-09-27)An investigation of the physicochemical properties of isolated biomolecule clusters is herein described. Three distinct subprojects examine (a) the role several complex organic ligands may play in the promotion or disruption ... -
Phytanyl substituted asymmetric gemini surfactant-based transfection vectors for gene therapy
(University of Waterloo, 2013-08-02)To achieve successful gene therapy, safe and efficient gene delivery vectors are needed. As an alternative to viral vectors, non-viral vectors, incorporating compounds such as cationic polymers and lipids have been widely ... -
Plasmon Induced Carrier Polarization in Semiconductor Nanocrystals
(University of Waterloo, 2020-01-24)Currently used technologies are reaching the natural performance limit, invigorating the development of different quantum technologies. Spintronics and valleytronics are emerging quantum electronic technologies that rely ... -
Plasmonic and Magneto-Optical Properties of Nonstoichiometric Indium Nitride Nanostructures
(University of Waterloo, 2019-10-23)Localized surface plasmon resonance (LSPR) in semiconductor nanostructures have attracted intense attention recently for its broad application in bio-imaging, chemical sensing, photocatalysis, and photovoltaics. Compared ... -
Platinated DNA oligonucleotides: new probes forming ultrastable conjugates with graphene oxide
(Royal Society of Chemistry, 2014-06-21)Metal containing polymers have expanded the property of polymers by involving covalently associated metal complexes. DNA is a special block copolymer. While metal ions are known to influence DNA, little is explored on its ... -
A platinum shell for ultraslow ligand exchange: unmodified DNA adsorbing more stably on platinum than thiol and dithiol on gold
(Royal Society of Chemistry, 2015-08-04)Due to the ultraslow ligand exchange rate on Pt, non-thiolated DNA is adsorbed on platinum nanoparticles (PtNPs) more stably than thiolated and even dithiolated DNA on AuNPs. Adsorption kinetics, capacity and stability are ... -
Polarity Control for Nonthiolated DNA Adsorption onto Gold Nanoparticles
(American Chemical Society, 2013-05-21)Gold nanoparticles (AuNPs) functionalized with thiolated DNA have enabled many studies in nanoscience. The strong thiol/gold affinity and the nanoscale curvature of AuNPs allow the attached DNA to adapt an upright conformation ... -
Poly(Lactic Acid)-Based Biomaterials: Synthesis, Modification and Applications
(InTech, 2012-01-20)Chapter 11 entitled "Poly(Lactic Acid)-Based Biomaterials: Synthesis, Modification and Applications" from: "Biomedical Science, Engineering and Technology", book edited by Dhanjoo N. Ghista, ISBN 978-953-307-471-9, Published: ... -
Polymer Additive Engineering of Organolead Halide Perovskites: Effect on Device Characteristics and Scalable Manufacturing
(University of Waterloo, 2022-10-21)Within the last decade, organolead halide perovskites such as methylammonium lead iodide (MAPbI₃), have established themselves as a promising material choice for developing highly efficient and cost-effective photosensitive ... -
Polymer-Integrated Organolead Halide Perovskite for Solar Cells and Self-Powered Electronic Devices
(University of Waterloo, 2020-04-28)In recent years, organolead halide perovskites (MAPbI3) have emerged as prospective materials for high-efficiency, inexpensive, and simple solution-processed optoelectronic devices such as solar cells, photodetectors, and ... -
Polymer-stabilized Transition Metal Nanocatalysts: Synthesis, Characterization, and Applications
(University of Waterloo, 2015-01-22)Novel polymeric architectures and analytical methods were designed for the synthesis, characterization, and applications of metallic nanocatalysts. Four main research areas were investigated, namely: i) palladium nanocatalysts, ...