Browsing Science (Faculty of) by Title
Now showing items 2051-2070 of 3042
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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 ... -
Path integral Langevin dynamics of complex molecular systems: from low-temperature quantum clusters to biomolecules
(University of Waterloo, 2011-08-31)This thesis presents an implementation of path integral molecular dynamics (PIMD) for sampling equilibrium and dynamical properties within the molecular modelling toolkit (MMTK) [J. Comp. Chem. 21, 79 (2000)], an open ... -
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 ... -
Path Integrals in the Sky: Classical and Quantum Problems with Minimal Assumptions
(University of Waterloo, 2019-10-24)Cosmology has, after the formulation of general relativity, been transformed from a branch of philosophy into an active field in physics. Notwithstanding the significant improvements in our understanding of our Universe, ... -
Patient compliance with contemporary contact lenses: Impact on successful contact lens wear
(University of Waterloo, 2013-04-15)Purpose: Contact lens (CL) materials, modalities of wear and replacement, and care systems have changed considerably since the early studies of CL compliance were first conducted. Silicone hydrogel (SiHy) and daily disposable ... -
Patterns in stream biofilm communities and organic matter processing in an agricultural stream network: A multi-scale assessment of the influence of groundwater
(University of Waterloo, 2024-06-03)Benthic stream biofilm communities support stream ecosystem structure and function by mediating nutrient and carbon cycling. Understanding how environmental factors shape biofilm communities in stream ecosystems is therefore ... -
Peculiar Velocities and Large Scale Flows as Probes of Gravity, ΛCDM and the Growth of Structure over Cosmic Time
(University of Waterloo, 2012-09-28)Peculiar velocities are possibly the most powerful probes of very large-scale mass density fluctuations in the nearby Universe. When coupled with a density field they also can constrain the growth factor of the universe ... -
Pediatric Physiologically Based Pharmacokinetic (PBPK) Modeling to Advance Knowledge of Breastfeeding Infant Exposure to Maternal Medications
(University of Waterloo, 2023-05-04)While there are benefits of breastfeeding to the maternal-infant pair, mothers taking medication may decide not to breastfeed amid unclear risks of exposing the infant to the drug through milk. Uncertainty arises mainly ... -
Peptide and peptide-carbon nanotube hydrogels as scaffolds for tissue & 3D tumor engineering
(Elsevier, 2018-03-15)The use of hybrid self-assembling peptide (EFK8)-carbon nanotube (SWNT) hydrogels for tissue engineering and in vitro 3D cancer spheroid formation is reported. These hybrid hydrogels are shown to enhance the attachment, ... -
Peptide and peptide-carbon nanotube hydrogels as scaffolds for tissue & 3D tumor engineering
(Elsevier, 2018-03-15)The use of hybrid self-assembling peptide (EFK8)-carbon nanotube (SWNT) hydrogels for tissue engineering and in vitro 3D cancer spheroid formation is reported. These hybrid hydrogels are shown to enhance the attachment, ... -
Peptide-Driven Tri-Modal Gene Delivery Systems (PDTMG): Novel Versatile Peptide-Based Lipopolyplexes Incorporating Peptide-Functionalized Gemini Surfactants for Targeted Gene Therapy- Implementation of RGD Motifs as a Means for Endosomal Escape
(University of Waterloo, 2018-09-04)The development of non-viral gene delivery vectors is highly challenging and aims to provide a safe while cost-effective manufacturing alternative to viral vectors. Eleven novel gemini surfactants (G4-G14) were designed ... -
Perceptions of Community-Dwelling Patients on the Impact of the Discontinuation of OxyContin® on their Pain Management: A Mixed Methods Study
(University of Waterloo, 2014-09-02)Chronic pain is considered a major health problem in older adults. OxyContin®, one of the most commonly used medications for treating pain in Canada, was recently discontinued, and delisted from the Ontario Drug Formulary ... -
Performance of Treatment Media for the Stabilization of Mercury under Variable Geochemical Conditions
(University of Waterloo, 2010-10-01)Mercury-contaminated sediments are found in many locations throughout North America and the world. Release of Hg from such sediments and subsequent biological uptake can result in biomagnification in associated ecosystems. ... -
Periodically-driven quantum many-body systems, many-body localization and machine learning
(University of Waterloo, 2018-03-09)Despite the exponentially large amount of information required in the quantum description of many-body systems, finite size numerical simulations have paved the way for recent progress in the understanding of quantum phases ... -
Persistence of Artificial Sweeteners, Phosphorus and Nitrogen in Three Septic System Plumes with Differing Redox Conditions
(University of Waterloo, 2018-10-31)Septic systems are widely used for on-site wastewater treatment throughout Canada, including at most of Ontario’s provincial parks. They are frequently located in unconfined aquifer systems that may also be used for water ... -
Perspectives from Pharmacists, Prescribers and Patients on Sharing Medication Reason for Use
(University of Waterloo, 2020-05-05)Pharmacists rarely receive the reason a medication was prescribed, often referred to as reason for use (RFU). Pharmacists can use this information to better counsel patients, support patients in taking medications safely, ... -
Perspectives on the Formalism of Quantum Theory
(University of Waterloo, 2012-09-26)Quantum theory has the distinction among physical theories of currently underpinning most of modern physics, while remaining essentially mysterious, with no general agreement about the nature of its principles or the ... -
Perturbations to nutrient and carbon cycles by river damming
(University of Waterloo, 2017-06-30)The damming of rivers represents one of the most far-reaching human modifications to the flows of water and associated matter from land to sea. Globally there are over 70 000 large dams whose reservoirs store more than ...