Browsing Chemistry by Title
Now showing items 596-615 of 826
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Quantifying entanglement of rotor chains using basis truncation: Application to dipolar endofullerene peapods
(American Institute of Physics, 2018-02-21)We propose a variational approach for the calculation of the quantum entanglement entropy of assemblies of rotating dipolar molecules. A basis truncation scheme based on the total angular momentum quantum number is proposed. ... -
Quantifying the Level of Intermacromolecular Interactions in Ethylene-Propylene Copolymers by Using Pyrene Excimer Formation
(American Chemical Society, 2015-07-14)A unique methodology based on fluorescence measurements is introduced to quantitatively measure the actual level of interpolymeric association between ethylene-propylene (EP) copolymers used as viscosity index improvers ... -
Quantitative analysis of biofluid spots by coated blade spray mass spectrometry, a new approach to rapid screening
(Springer Nature, 2017-11-23)This study demonstrates the quantitative capabilities of coated blade spray (CBS) mass spectrometry (MS) for the concomitant analysis of multiple target substances in biofluid spots. In CBS-MS the analytes present in a ... -
Quantitative Characterization of Polymeric Engine Oil Additives in Solution by Fluorescene
(University of Waterloo, 2015-08-24)The solution behavior of several polymeric oil additives has been characterized by using fluorescence. First, the chemical composition of the polyisobutylene-based dispersants was determined by using the inherent fluorescence ... -
Quantitative Characterization of Pyrene-Labeled Macromolecules in Solution by Global Analysis of Fluorescence Decays
(University of Waterloo, 2012-04-27)A series of pyrene end-labeled monodisperse poly(ethylene oxide)s (PEO(X)-Py2 where X represents the number average molecular weight (Mn) of the PEOs and equals 2, 5, 10 and 16.5 K) and one pyrene mono-labeled PEO (PEO(2K)-Py1) ... -
Quantitative Characterization of the Molecular Dimensions of Flexible Dendritic Macromolecules by Pyrene Excimer Fluorescence
(American Chemical Society, 2018-02-12)Eight pyrene labeled dendrons (PyLDs) were prepared with a polyester backbone of bis(hydroxymethyl)propionic acid and the monomer and excimer fluorescence decays of the PyLDs were acquired and fitted according to the ... -
Quantitative Modelling of the Shifts and Splitting in the IR Spectra of SF<sub>6</sub> in an Ar Matrix
(University of Waterloo, 2005)An infrared active polyatomic molecule has several vibrational modes, each of which has a characteristic frequency. If the molecule is trapped in a matrix of perturbing atoms, those vibrational frequencies will shift, ... -
Quantum Dynamics and Statistical Mechanics of Endohedral Water
(University of Waterloo, 2016-09-07)Since first being synthesized in 2011,H2O@C60 has attracted much attention in the literature. Many interesting quantum phenomena are associated with this system, including ortho-para conversion, rotational ground state ... -
Quantum effects in molecular systems
(University of Waterloo, 2014-08-18)This thesis presents two different approaches and applications where nuclear dynamics are treated quantum mechanically in order to obtain more accurate theoretical predictions of molecular properties. In our first application, ... -
Quantum mechanical free energy calculations using path integral molecular dynamics
(University of Waterloo, 2019-12-19)Free energy calculations are one of the most powerful tools within modern theoretical chemistry and are often used to make comparisons with experimental results. Existing free energy calculations are typically performed ... -
Quantum Methodologies for the simulation of molecular hydrogen: from dimers to linear chains
(University of Waterloo, 2020-12-03)Hydrogen has long been considered an ideal model system for a variety of molecular configurations, given its chemical simplicity and ubiquitous nature in the world. However, the weak van der Waals forces that exist between ... -
Rainbow trout exposed to benzo[a]pyrene yields conserved microRNA binding sites in DNA methyltransferases across 500 million years of evolution
(Springer, 2017-12-04)The objective of this study was to examine the regulation of DNA methylation following acute (24 h) and prolonged (14 d) exposure to low (1 ng/L) and high (10 ng/L) benzo[a]pyrene. However, with the recent release of the ... -
Rapid determination of immunosuppressive drug concentrations in whole blood by coated blade spray-tandem mass spectrometry (CBS-MS/MS)
(Elsevier, 2018-01-25)Coated Blade Spray (CBS) is a technology that efficiently integrates sample preparation and direct coupling to mass spectrometry (MS) on a single device. In this article, we present CBS-tandem mass spectrometry (CBS-MS/MS) ... -
Rationally Designed Nucleobase and Nucleotide Coordinated Nanoparticles for Selective DNA Adsorption and Detection
(American Chemical Society, 2013-12-17)Nanomaterials for DNA adsorption are useful for sequence-specific DNA detection. Current materials for DNA adsorption employ electrostatic attraction, hydrophobic interaction, or π–π stacking, none of which can achieve ... -
Recent progress in nanomaterial-enhanced fluorescence polarization/anisotropy sensors
(Elsevier, 2019-09)As a promising signaling transduction approach, fluorescence polarization (FP)/fluorescence anisotropy (FA), provides a powerful quantitative tool for the rotational motion of fluorescently labeled molecules in chemical ... -
Reconstructing quantum molecular rotor ground states
(Physical Review B, 2020-07-06)Nanomolecular assemblies of C60 can be synthesized to enclose dipolar molecules. The low-temperature states of such endofullerenes are described by quantum mechanical rotors, which are candidates for quantum information ... -
A Refined Method for Quantitation of Divalent Metal Ions in Metalloproteins and Local Stability and Conformational Heterogeneity of Amyotrophic Lateral Sclerosis-Associated Cu, Zn Superoxide Dismutase
(University of Waterloo, 2014-05-13)Amyotrophic lateral sclerosis (ALS) is a devastating and progressive disease that results in selective death of motor neurons in the cortex, brain stem and spinal cord. ALS is the most common adult onset motor neuron disease ... -
Regenerable DNA-Functionalized Hydrogels for Ultrasensitive, Instrument-Free Mercury(II) Detection and Removal in Water
(American Chemical Society, 2010-09-15)Mercury is a highly toxic environmental pollutant with bioaccumulative properties. Therefore, new materials are required to not only detect but also effectively remove mercury from environmental sources such as water. We ... -
The Reproductive Effects of Municipal Wastewater Effluents
(University of Guelph, 2017-03-01)There is a growing concern that pharmaceuticals and other chemicals present in the effluents (sewage discharged into a river) from municipal wastewater treatment plants enter the aquatic environment, where they may affect ... -
Reversible and Mechanism-Based Irreversible Inhibitor Studies on Human Steroid Sulfatase and Protein Tyrosine Phosphatase 1B
(University of Waterloo, 2009-10-02)The development of reversible and irreversible inhibitors of steroid sulfatase (STS) and protein tyrosine phosphatase 1B (PTP1B) is reported herein. STS belongs to to the aryl sulfatase family of enzymes that have roles ...