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Full-Text Articles in Physical Sciences and Mathematics
Evaluating The Efficacy Of Small Basis Sets And The Counterpoise Procedure To Reproduce Complete Basis Set Limit Higher-Order Correlation Corrections For Weakly Bound Molecular Clusters, Cara M. Thorne
Honors Theses
The efficacy of small basis sets and the counterpoise procedure to accurately reproduce higher-order correlation corrections, which are routinely employed to estimate CCSD(T) interaction energies at the complete basis set (CBS) limit using an additive scheme, was examined through the study of four dispersion-dominated dimer systems. The dimers of acetylene (HCCH), cyanogen (NCCN), diphosphorous (P2) and 1,4-diphosphabutadiyne (PCCP) were studied in three different configurations: cross, parallel-displaced and t-shaped at the intermolecular distance corresponding to the minimum point on the CCSD(T) potential energy curve (PEC) for each system using MP2, CCSD and CCSD(T) methods in conjunction with eight basis sets from …
An Investigation Into Polyiodination Of Activated Benzene Derivatives With Electrophilic Aromatic Substitution Reactions, Dakota Gilbert
An Investigation Into Polyiodination Of Activated Benzene Derivatives With Electrophilic Aromatic Substitution Reactions, Dakota Gilbert
Honors Theses
The aim of this research is to investigate the periodination of benzene derivatives that are activated towards electrophilic aromatic substitution. In this research, a successful electrophilic aromatic substitution reaction was completed with procedures that used iodine with silver sulfate as an activating agent in the reaction mixture. The ball-milling technique with N-iodosuccinnimide as the iodinating reagent was also explored. Only one iodine was added onto 4-iodoanisole as the activated benzene derivative. When 2,4-dichloroanisole was the substrate, a small amount of diiodo product accompanied the monoiodo product, but no triiodo (periodinated) product was observed. Nonetheless, the trials of this research give …
Non-Covalent Interactions, Dative Bonding, And Electron Affinities: A Multi-Method Computational Study Of Boron Tetrahalides, Lance R. Ezell
Non-Covalent Interactions, Dative Bonding, And Electron Affinities: A Multi-Method Computational Study Of Boron Tetrahalides, Lance R. Ezell
Honors Theses
This study focuses on boron tetrahalides of the form BFXClY, where X + Y = 4, using the B3LYP, M06-2X, and MP2 methods with the aug-cc-pVTZ basis set. The various neutral and anionic species were constructed and optimized using the Gaussian 09 software package, and the equilibrium geometries, harmonic vibrational frequencies, and energetics (specifically the electron affinity, vertical attachment and detachment energies, and stability with respect to dissociation) of each system are presented. The anionic species, due to their closed-shell electron configurations, have relatively high symmetry: Td for BF4- and BCl4-, C3v for BF3Cl- and BFCl3-, and C2v for BF2Cl2-. …
Independence Polynomials And Extended Vertex Reduction, Jonathan Broom
Independence Polynomials And Extended Vertex Reduction, Jonathan Broom
Honors Theses
The independence polynomial of a graph is a polynomial whose coefficients number the independent sets of each size in that graph. This paper looks into methods of obtaining these polynomials for certain classes of graphs which prove too large to easily find the polynomial by traditional methods.
Domain-Specific Probes For Calcium Binding To Neural Cadherin, Charles Ryan Humphries
Domain-Specific Probes For Calcium Binding To Neural Cadherin, Charles Ryan Humphries
Honors Theses
Cadherin is a major mediator of cell adhesion whose adhesive function is dependent upon calcium binding. However, the binding of calcium is not completely understood. The binding of calcium can be monitored using an abbreviated construct that contains only the first two extracellular domains (EC12) which includes two tryptophan residues, W2 and W113. Single tryptophan mutants were created which contain only W113 (W2A) and W2 (W113F). Fluorescence spectra were obtained of W2A, W113F, and WT in the presence and absence of calcium. Calcium titration data were collected for each protein. In both experiments, calcium binding increased the fluorescence signal of …
Implementation Of A Visualizer For Web Request Data Generated By An Internet Information Services Server, Daniel J. Garrett
Implementation Of A Visualizer For Web Request Data Generated By An Internet Information Services Server, Daniel J. Garrett
Honors Theses
I was tasked by Graham Green at FNC, Inc. to design a web tool that is capable of visualizing log data that is produced by FNC's many servers. These logs contain data that will warn Graham about web pages that are failing, servers that are experiencing heavy loads, and sundry other pieces of information, but the data is pure text, and each server has thousands of logs. A visual tool is needed to display necessary information about the data. Rather than make a graph for each individual purpose that might be needed, I built visualization tools that are customizable for …
Shear Waves In Highly Concentrated Viscoelastic Wormlike Micellar Fluid, Rachel B. Crim
Shear Waves In Highly Concentrated Viscoelastic Wormlike Micellar Fluid, Rachel B. Crim
Honors Theses
Wormlike micellar fluids form by the self-aggregation of surfactant molecules in aqueous solution. These non-Newtonian fluids have been well studied and are used in the oil industry, hydraulics, and medical research. However, little is known regarding the structure of the three-dimensional networks in which the worms become entangled and possibly branched, especially at high concentrations. What is known is that this composition results in two distinctive fluid characteristics: viscoelasticity and strain-birefringence. The latter is exploited in this work in order to study the shear wave speed and attenuation in 500/300mM CTAB/NaSal fluid. Three different experiments were conducted using either a …
Identification Of A Phytotoxic Fungus And An Investigation Into The Isolation Of Its Phytotoxic Constituents, William E. Briscoe
Identification Of A Phytotoxic Fungus And An Investigation Into The Isolation Of Its Phytotoxic Constituents, William E. Briscoe
Honors Theses
A fungus was isolated from Hedera helix (English ivy) leaves experiencing necrosis and identified as Diaporthe eres by molecular techniques. The fungus was grown in potato dextrose broth medium and the culture medium was extracted with ethyl acetate. Bioassay guided fractionation of ethyl acetate extract of culture filtrate of this fungus led to the isolation of two phytotoxic compounds that are active against the seed germination of the monocotyledon Agrostis stolonifera at 1 mg mL-1. Structures of these active compounds were determined by spectroscopic methods and were determined 8-hydroxy-3.7-dimethylisochroman-1-one and 2-(4-hydroxyphenyl)-ethanol. This is the first finding presented on the phytotoxic …
Dynamic Feature Extraction And User Classification Using Touchanalytics™, Clay Mcleod
Dynamic Feature Extraction And User Classification Using Touchanalytics™, Clay Mcleod
Honors Theses
Security systems for modern computing devices suffer from a multitude of weaknesses that can render users helpless against an attack on their system. Various attempts at incorporating human characteristics into security systems have achieved varying levels of success in improving security. In this paper, we study the usefulness of TouchAnalytics™ - a second-level security system that attempts to authenticate a user based on touch-data gathered from an interaction with the device. Through the use of machine learning algorithms, we developed a system that is successful at au- thenticating users, achieving under 0.05% False Authentication Rate (FAR). We conclude that the …
Synthesis And Characterization Of A New Bimetallic Catalyst, Gjl-46, And Its Use In The Catalytic Hydrosilylation Of Phenylacetylene, Gabriel J. Labonia
Synthesis And Characterization Of A New Bimetallic Catalyst, Gjl-46, And Its Use In The Catalytic Hydrosilylation Of Phenylacetylene, Gabriel J. Labonia
Honors Theses
A new bimetallic catalyst was synthesized from the metalation of 1,1'-(1,3-phenylene) bis(4-butyl-1 H-1,2,4-triazol-4-ium) iodide with silver oxide and the transmetalation of that complex with Rh(COD)2OTf. The structure of the compound, GJL-46, with molecular formula C34H46I2N6Rh2, was confirmed with mass spectra analysis, 1H NMR and 13C NMR. The catalytic activity of the produced molecule, GJL-46, with molecular formula C34H46I2N6Rh2, in the hydrosilylation of phenylacetylene is reported.
The Tutte Polynomial Formula For The Class Of Twisted Wheel Graphs, Amanda Hall
The Tutte Polynomial Formula For The Class Of Twisted Wheel Graphs, Amanda Hall
Honors Theses
The 20th century work of William T. Tutte developed a graph polynomial that is modernly known as the Tutte polynomial. Graph polynomials, such as the Tutte polynomial, the chromatic polynomial, and the Jones polynomial, are at the heart of combinatorical and algebraic graph theory and can be used as tools with which to study graph invariants. Graph invariants, such as order, degree, size, and connectivity which are defined in Section 2, are graph properties preserved under all isomorphisms of a graph. Thus any graph polynomial is not dependent upon a particular labeling or drawing but presents relevant information about the …
On Harmonic Vibrational Frequency Convergence To The Complete Basis Set Limit In Water Dimers And Hydrogen Fluoride Dimers, Amanda Hardwick
On Harmonic Vibrational Frequency Convergence To The Complete Basis Set Limit In Water Dimers And Hydrogen Fluoride Dimers, Amanda Hardwick
Honors Theses
This work focuses on the convergence of harmonic vibrational frequencies in the water dimer (H2O)2 and the hydrogen fluoride dimer (HF)2 to the complete basis set (CBS) limit. It also evaluates the effect of counterpoise (CP) correction procedures and the effect of sequentially removing diffuse functions from specific basis sets on the harmonic vibrational frequencies of these dimers. Computations were run using second-order Møller-Plesset perturbation theory (MP2) with large, flexible correlation consistent basis sets. This research aims to determine if removing diffuse functions can increase the speed of harmonic vibrational frequency computations without sacrificing accuracy. Results indicate that CP-correction procedures …
Investigation Into The Synthesis Of Dodecahydro-3a,9a-Diazaperylene, Andrew Palmer
Investigation Into The Synthesis Of Dodecahydro-3a,9a-Diazaperylene, Andrew Palmer
Honors Theses
Dodecahydro-3a,9a-diazaperylene (DHDAP) may serve as a potential donor for use in a donor-sigma-acceptor complex for unimolecular rectification. In order to use DHDAP as a donor, its synthesis must first be studied and altered in such manners as to add a synthetic handle. Other things of important include increasing the yield and better understanding the mechanism by which DHDAP forms. Numerous experiments were conducted in various manners such as testing various solvents among various temperatures to even adding in extra reagents to push the reaction one way or another. In the end the yield of the synthesis was found to improve …
Raman Spectroscopic And Computational Analysis Of The Effects Of Noncovalent Interactions On Dmso, Ashton T. Nicholson
Raman Spectroscopic And Computational Analysis Of The Effects Of Noncovalent Interactions On Dmso, Ashton T. Nicholson
Honors Theses
Dimethyl sulfoxide (DMSO) is a widely used chemical in synthetic chemistry and also has unique and important biological applications. In the pure liquid, DMSO forms chain like structures of alternating sulfur and oxygen atoms due to its high self-association. However, it is known that DMSO/water mixtures form solutions with unique physical characteristics depending on the mole ratio. For instance, at a 1:2 ratio of DMSO/water a eutectic mixture forms with a freezing point of-70 C. Vibrational spectroscopy allows us to study the effects of noncovalent interactions when water and DMSO interact in solution. Spectral shifts can be analyzed in order …
Synthesis Of An Unsymmetrical Ccc-Nhc Pincer Ligand Precursor, Brian Spurlock
Synthesis Of An Unsymmetrical Ccc-Nhc Pincer Ligand Precursor, Brian Spurlock
Honors Theses
The purpose of this study was to synthesize a 3-butyl-1-(3-(3-butyl-1H-imidazol-3-ium-1-yl)phenyl)-4,5-dichloro-1H-imidazol-3-ium salt using an Ullmann-type copper coupling reaction. This salt would subsequently be metallated and evaluated for C-H bond activation and luminescence. However, NMR and MS spectra did not show evidence of conversion to the desired product under standard conditions so a model reaction was designed making use of recent findings concerning the Ullmann-type coupling of imidazoles to aryl halides. Specifically, an activated aryl halide with a larger leaving group was used with a more soluble base and a ligand for the copper. The desired product appears by ESI-MS to have …
Anchoring The Potential Energy Surfaces Of Homogenous And Heterogenous Dimers Of Formaldehyde And Thiofomaldehyde, Christina M. Holy
Anchoring The Potential Energy Surfaces Of Homogenous And Heterogenous Dimers Of Formaldehyde And Thiofomaldehyde, Christina M. Holy
Honors Theses
This work characterizes five stationary points of the formaldehyde dimer, (CH2O)2, two of which are minima, seven newly-identified stationary points of the formaldehyde/thioformaldehyde (mixed) dimer, CH2O/CH2S, four of which are minima, and five newly-identified stationary points of the thioformaldehyde dimer, (CH2S)2 , three of which are minima. Full geometry optimizations and corresponding harmonic vibrational frequencies were performed on CH2O and CH2S as well as each of the dimer configurations (Figures 3-5). The computations were carried out with second order Møller-Plesset perturbation theory (MP2), with the heavy-auc-cc-pVTZ (haTZ) basis set. Additionally, thirteen density functional theory methods were employed: B3LYP, B3LYP-D3, B3LYP-D3(BJ), …
Detector Characterization Analysis Of The Initial Laser Interferometer Gravitational-Wave Observatory (Ligo) Using Principal Component Analysis (Pca), Daniel Duddleston
Detector Characterization Analysis Of The Initial Laser Interferometer Gravitational-Wave Observatory (Ligo) Using Principal Component Analysis (Pca), Daniel Duddleston
Honors Theses
The purpose of this thesis is to investigate transient noise events in data from the initial Laser Interferometer Gravitational-Wave Observatory (LIGO) and to test detector characterization software developed by the LIGO Scientific Collaboration (LSC). Detector characterization is the process of identifying and removing noise that corrupts the data stream of the LIGO detectors. This is vital to improving the sensitivity of the LIGO interferometer and increasing the probability of detecting gravitational waves of astrophysical origin. The data analyzed in this thesis were collected in 2010 during the S6 (Enhanced LIGO) science run. Two software tools, PCAT and Omega Scans, were …
The Origins Of An Everyday Behavior: Why Do People Share Meals?, David Lee
The Origins Of An Everyday Behavior: Why Do People Share Meals?, David Lee
Honors Theses
Humans are socially driven creatures that require constant interaction. One way humans have consistently expressed their social nature since prehistory is through sharing meals. Recent studies and literature were examined in order to investigate the roots behind why sharing meals has been the most consistent method of social output. Through careful reading and analysis, reasons behind why people share meals were traced in perspective levels. The biological and molecular aspect explains how humans evolved from prehistoric primates and their similarities associated with food consumption. Genetics and food preferences also play a role by allowing humans to taste food rather than …
Energy Drinks And Caffeine: The Science Behind The Billion- Dollar Industry, Eric Villarreal
Energy Drinks And Caffeine: The Science Behind The Billion- Dollar Industry, Eric Villarreal
Honors Theses
Ask any college student how he or she gets through long study sessions, all-nighters, and the always grueling finals week and he or she will most likely reference some caffeine-containing beverage as the antidote, with energy drinks becoming an ever increasing option. The effects, both physiological and psychological, of the ingredients in energy drinks (caffeine and, to a lesser degree, glucose) dictate their usefulness to consumers. A review of the available research literature from http://scholar.google.com using the following keywords: caffeine, energy drink, Red Bull, caffeinated beverage, caffeine drink, energy drink industry, energy drink company, and glucose yielded the references that …
The Matrix Method Of Linear Dichroism, Kenna Collums
The Matrix Method Of Linear Dichroism, Kenna Collums
Honors Theses
This thesis discusses linear dichroism, and in particular the matrix method behind the spectroscopic technique. Linear dichroism uses the difference in the absorption of light that is parallel to the orientation axis and the absorption of light that is perpendicular to the orientation axis. From this process, the structure and function of molecules can be studied. The matrix method diagonalizes a Hamiltonian matrix with a unitary matrix. This Hamiltonian matrix is constructed from the transition energies, which are the diagonal elements, and coupling energies, which are off-diagonal elements.
Mercury In Fish In North Mississippi Reservoirs: Statistical Analysis And Risk Assessment, Stacy Wolff
Mercury In Fish In North Mississippi Reservoirs: Statistical Analysis And Risk Assessment, Stacy Wolff
Honors Theses
Mercury (Hg) is a pollutant of particular concern because it is wide-spread, persistent, and poses a serious risk to human health. Once released into the atmosphere, it cycles through the environment by a series of complex biogeochemical processes. Upon deposition to aquatic ecosystems, inorganic mercury can be transformed to methylmercury by microorganisms. Methylmercury is a known human neurotoxin that can bioacculmulate in fish tissue and biomagnify up aquatic food chains. Consumption of contaminated fish is the primary route of human exposure to methylmercury. The Mississippi Department of Health has issued fish consumption advisories for Grenada and Enid Lakes in the …