Physical Sciences and Mathematics Commons^™

Some Fermi-Lowdin Orbital Self-Interaction Correction Studies On Atomic Systems, Christopher Alexis Ibarra

Open Access Theses & Dissertations

Density Function Theory (DFT) is a popular quantum chemistry calculation method with many appeals but also deficiencies. Many modification and additions to the method have been made over the years, such as self-interaction corrections and new density functional approximations. We review here the theoretical background needed for a basic understanding of quantum chemistry calculations. In addition, we present the quantum chemistry calculation method used in this paper called Fermi-Lowdin Self-Interaction Correction (FLOSIC), including the base code it was implemented on, the Naval Research Laboratory Molecular Orbital Library (NRLMOL) Code, and the resulting modified code simply called FLOSIC. Furthermore, we explore …

Stochastic Modeling Of Earthquakes And Option Pricing Using Bns-Gamma-Ou Model, Mandela Bright Quashie

Open Access Theses & Dissertations

High frequency data are becoming increasingly popular these days. They are fundamental in basically every facet of people’s lives. They are the determining factors in hedging in the field of finance. In geology, they help in the accurate prediction of earthquakes’ magnitude which goes along way to help save lives and properties.

High frequency data are also used more and more frequently for speculations. For this reason, it is important not only for scientists to apply models allowing correct quantification of these data, but also to improve the eciency of these models.

The Black-Scholes model, which is widely used because …

Development And Assesment Of Local Scaled Self-Interaction Corrected Density Functional Method With Simple Scaling Factor, Selim Romero

Open Access Theses & Dissertations

The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic structures of atoms, molecules, and solids. It is an exact theory in which ground state electron density plays the role of basic variable, same as the wavefunction does in quantum mechanics. The total ground state energy is a functional of electron density. The practical application of HKS DFT require approximation to the exchange-correlation energy functional. Many density functional approximations (DFAs) with various degree of sophistication and complexities have been developed. Depending on the complexity, these functionals include electron density, density gradients, density Laplacian, kinetic energy densities, Hartree-Fock …

Life Cycle Studies To Evaluate The Physiological And Biochemical Effects Of Copper Oxide And Surface-Coated Titanium Dioxide Nanoparticles On Green Onion (Allium Fistulosum) And Carrot (Daucus Carota L.) Plants: Insights Utilizing Two-Photon Microscopy And Spectroscopy, Yi Wang

Open Access Theses & Dissertations

With the recent increase of nanomaterial production, nano copper oxide (nCuO) and surface-modified titanium dioxide nanoparticles (nTiO2) are among the most widely applied nanoparticles in industry and daily lives. Their use has resulted in accumulation in soils as a consequence of their direct or indirect release. Hence, these NPs may raise a potential risk to crops cultivated in soils. Moreover, the physiological effects of nCuO on green onion (Allium fistulosum) and surface-coated nTiO2 on full-grown carrot (Daucus carota L.) are still unknown. Green onion is characterized by its high content of the antioxidant allicin, and carrot is a worldwide economic …

Glacier Segmentation In Satellite Images For Hindu Kush Himalaya Region, Bibek Aryal

Open Access Theses & Dissertations

Climate change poses a risk to individuals whose livelihoods depend on the health of glacier ecosystems. Monitoring glaciers in the Himalayan Hindu Kush (HKH) region is of high importance especially when we consider the impact of recent climate change on them. Our work aims to provide an automated method to outline glaciers using machine learning techniques and publicly available remote sensing imagery.In this work, we present ways to delineate glaciers from Landsat-7 imagery using various machine learning and computer vision techniques. The multi-step methodology that we present in this work is generalizable across different types of satellite and overhead imagery, …

Method Development For The Analysis Of Fatty Acids In Adipose Tissue Using Stir Bar Sorptive Extraction Coupled With Gas Chromatography-Mass Spectrometry, Angela Marisol Encerrado Manriquez

Open Access Theses & Dissertations

The project was aimed to develop an easy and sensitive analytical tool to study the role of fatty acids (FAs) profile in periprostatic adipose tissue (PPAT) and prostate cancer (PCa). PCa is the second leading cause of cancer-related death among American men. Although obesity has been mostly ruled out by many researchers as a risk factor for developing PCa, it has shown to be associated with PCa metastasis and progression. Periprostatic adipose tissue, which was present on 48% of prostatic surfaces, has been reported to act as energy sources for facilitating a positive microenvironment for PCa tumor progression. To understand …

Mathematical Modeling Of Microemulsification Processes, Numerical Simulations And Applications To Drug Delivery, Ogochukwu Nneka Ifeacho

Open Access Theses & Dissertations

Microemulsion systems are a great pharmaceutical tool for the delivery of formulations containing multiple hydrophilic and hydrophobic ingredients of varying physicochemical properties. These systems are gaining popularity because of its long shelf life, improved drug solubilisation capacity, easy preparation and improvement of bioavailability. Despite the advantages associated with the use of microemulsion systems in pharmaceutical industries, the major challenge impeding their use has been and continues to be the lack of understanding of these systems.

Microemulsions can be mathematically modeled by an initial boundary value problem involving a sixth order nonlinear time dependent equation. In this Thesis, we present a …

Reconciling Carbon Flux Discrepancies In A Desert Environment: Characterizing Influences Of Soil Processes Using Automated Co2 Flux Chambers, Alejandro Lara

Open Access Theses & Dissertations

Dryland ecosystems play a fundamental role in controlling the balance of carbon on a global scale. These ecosystems dominate the inter-annual variability of carbon uptake by terrestrial ecosystems, and this is driven by temperature and precipitation patterns. Despite this global importance, there are some important discrepancies that have been reported between CO2 fluxes measured with differing techniques, particularly between eddy covariance tower measurements of net ecosystem exchange (NEE) of carbon (C) versus on-the-ground methods such as chambers and biomass surveys. The discrepancy is a consequence of instrumentation and measurement technique differences; yet, its biological origins remain unknown. The goal of …

Using Machine Learning On An Imbalanced Cancer Dataset, James Ekow Arthur

Open Access Theses & Dissertations

With an estimated 1.4 million cancer diagnosis worldwide and the increasing death of cancer patients. It is prudent to investigate methods, approaches and smarter ways of predicting and diagnosing of cancer so that a holistic techniques can be used to curb or reduce false predictions , increase exact predictions and also meticulos prognosis information .

Can a feasible technique be developed for the general problem of prognosis and diagnosis of cancer be developed ?

We will show here that this problem of cancer prognosis and diagnosis can be efficiently tackled with the aid of machine learning techniques and the best, …

Development Of Software Tools And Experimental In Situ Electron Spin Resonance For Characterizing The Magnetic And Electrocatalytic Properties Of Transition Metal Chalcogenide Crystals, Jose Armando Delgado

Open Access Theses & Dissertations

Studying the magnetic properties and crystal defects of transition metal chalcogenide crystals is of paramount importance for utilizing them for next generation spintronics devices and hydrogen evolution reaction catalysts. Hydrothermally grown transition metal chalcogenide nanocrystals (MoS2, Ru2S3, Rh2S3, Co2S8) were chosen as catalysts for the hydrogen evolution reaction due to their low dimensionality and previous utilization as catalysts for hydrodesulfurization. The relationship between crystal defect sites and catalytic activity must be discerned to maximize the efficiency of hydrogen production during the hydrogen evolution reaction. ESR spectroscopy was utilized as a spin sensitive technique to study the defects and local changes …

Active Seismic Studies In Lemon Creek Valley Glacier, Juneau, Alaska: Characterization Of Subglacial Sediments To Understand Glacier Dynamics, Lucia Fernanda Gonzalez

Open Access Theses & Dissertations

Deformation and flow properties of subglacial sediments as well as the presence and volume of water at the ice/bed interface strongly influence glacier dynamics. Studies of Lemon Creek Glacier, a small temperate valley glacier in the Juneau Icefield, near Juneau, Alaska, have shown that the glacier is rapidly retreating, with a negative mass balance every year since 1957. However, the bed topography and properties of subglacial sediments at the base of Lemon Creek Glacier remained unknown until now. In this project, we process and interpret ~1-km-long NW-SE trending active-source seismic reflection profiles collected during June and July 2017 near the …

Development On Of An Unmanned Aerial Vehicle-Based Orangutan Population Assessment And Monitoring Method For The Multifunctional Landscape Of East Kalimantan, Indonesia, Muhammad Sugihono Hanggito

Open Access Theses & Dissertations

Deforestation, habitat degradation, and other forms of land conversion are threatening the existence of orangutans (Pongo spp.), the critically endangered great apes that only live on the two large Sunda-shelf islands of Sumatra and Borneo. Currently, orangutan populations persist not only within conservation or protected areas but also in other functional landscapes such as forest/acacia plantations, oil palm plantations, and mining concessions. The presence of orangutan populations in this recently modified multifunctional landscape has the potential to exacerbate human-orangutan conflict, which could further threaten orangutan populations. Lack of information about the distribution and size of orangutan populations hampers long term …

Benchmarking Machine Learning Methods For Molecular Property Prediction, Govinda Bahadur Kc

Open Access Theses & Dissertations

Machine learning (ML) techniques have been widely applied in a variety of areas ranging from pattern recognition, natural language processing, and computer games to self-driving cars, clinical diagnostics, and molecular structure prediction easing day to day life of human beings. Drug discovery is an expensive, complex, and time taking process. Currently, the pharma industry is hoping to leverage machine learning methods in expediting the drug discovery process. Molecular property prediction is one of the most important tasks in drug discovery. While developing a new drug relies on a proper understanding of molecular properties, there has been great interest in the …

Planar Motion Control Of A Cube Satellite Using Cold Gas Thrusters, Christian Lozoya

Open Access Theses & Dissertations

This Thesis presents a mathematical model developed for the computational simulation ofCubeSat movement using four thrusters that permit uniaxial translation and rotation. Arbitrary functions are fit to boundary conditions to simulate the force, acceleration, velocity, and displacement of the CubeSat along a plane. The model is used to derive a motion control algorithm assuming constant pressure and mass. A single model describes both translation and rotation. This Thesis also explores the relationship between propellant consumption and the time required to complete a displacement implied by the model.

Optimization Of Regional Scale Numerical Weather Prediction & Air Quality Model For The Paso Del Norte Region, Suhail Mahmud

Open Access Theses & Dissertations

Improvement of the Accuracy and Forecast capability of the Numerical Weather Prediction (NWP) models and Air Quality Models (AQM) are critical issues in today's scientific study of Meteorology and Air Pollution. The models for these predictions are dependent on topography, climate, initial and boundary conditions, domain size, and computational efficiency. Different techniques such as Data Assimilation, Ensemble Methods, Increased Computing Capacity to achieve higher model resolution, and Improved Physics Schemes can be used to address this problem. In this study, the NWP models, the Weather and Research Forecast (WRF), and the HYSPLIT models, were enhanced for the Paso Del Norte …

Towards The Development Of A Cohesive Design-Driven Code Quality Metrics, Omar Masmali

Open Access Theses & Dissertations

Software complexity is an indicator of expected future maintenance and sustainability. Excessive complexity suggests that software or a component of software has a design or implementation that is difficult to understand, modify, and maintain. Several complexity measures have been developed by researchers to identify and characterize degrees of complexity. Code smells are widely adopted as indicators for low code quality. Many studies have adopted fixed threshold values for code smells and other quality metrics. These fixed threshold values often ignore the uniqueness of each software system and the unique roles each component play. Moreover, these thresholds are largely fixed throughout …

Expression, Purification, And Characterization Of Recombinant Human Npas2, Brenda Moreno

Open Access Theses & Dissertations

Many living organisms have biological clocks known as circadian rhythms that control various physiological and behavioral processes, tailored with the day and night. At the cellular level, the circadian clock drives daily rhythms with a transcriptional-translational feedback loop (TTFL) established by multiple transcription factors and genes under their regulation. Circadian Locomotor Output Cycles Kaput (CLOCK) and Brain and Muscle ARNT-like protein 1 (BMAL1) are two of those transcription factors, initiating the TTFL by forming a heterodimeric complex that bind to DNA promoters. Neuronal PAS domain protein 2 (NPAS2) is a functional analog to CLOCK. Less knowledge about NPAS2, in contrast …

Discovery Of Glycan-Based Biomarkers For Cutaneous Leishmaniasis And Chagas Disease By Reversed Immunoglycomics, Alba Lucia Montoya

Open Access Theses & Dissertations

Protozoa are the causative agents of a number of diseases that affect humans and mammalian animals. Several forms of leishmaniasis are caused by different Leishmania species (Leishmania spp.), while Chagas disease (CD) is caused by the parasite Trypanosoma cruzi (T. cruzi). These members of the Trypanosomatidae family have characteristic glycoconjugates broadly distributed on their cell surfaces, which can be useful for diagnosis and follow-up of chemotherapy for the diseases.

Leishmania spp. expresses an “exotic” surface glycocalyx mainly composed of a number of glycosyl-phosphatidylinositol (GPI)-anchored proteins, a complex lipophosphoglycan (LPG) and a family of low-molecular mass glycoinositol-phospholipids (GIPLs), some of them …

Brian Valdez - Dynamics And Control Of A 3-Dof Manipulator With Deep Learning Feedback, Brian Orlando Valdez

Open Access Theses & Dissertations

With the ever-increasing demands in the space domain and accessibility to low-cost small satellite platforms for educational and scientific projects, efforts are being made in various technology capacities including robotics and artificial intelligence in microgravity. The MIRO Center for Space Exploration and Technology Research (cSETR) prepares the development of their second nanosatellite to launch to space and it is with that opportunity that a 3-DOF robotic arm is in development to be one of the payloads in the nanosatellite. Analyses, hardware implementation, and testing demonstrate a potential positive outcome from including the payload in the nanosatellite and a deep learning …

A Comprehensive And Modular Robotic Control Framework For Model-Less Control Law Development Using Reinforcement Learning For Soft Robotics, Charles Sullivan

Open Access Theses & Dissertations

Soft robotics is a growing field in robotics research. Heavily inspired by biological systems, these robots are made of softer, non-linear, materials such as elastomers and are actuated using several novel methods, from fluidic actuation channels to shape changing materials such as electro-active polymers. Highly non-linear materials make modeling difficult, and sensors are still an area of active research. These issues have rendered typical control and modeling techniques often inadequate for soft robotics. Reinforcement learning is a branch of machine learning that focuses on model-less control by mapping states to actions that maximize a specific reward signal. Reinforcement learning has …

Spatially Adaptive Estimation Of Spectrum, Yi None Xie

Open Access Theses & Dissertations

When analyzing a stationary time series, one of the questions we are often interested in is how to estimate its spectrum. Many approaches have been proposed to this end. Most are focused on smoothing the periodogram using a single smoothing parameter across all Fourier frequencies. In this paper, we smooth the log periodogram by placing a spatially adaptive prior called the dynamic shrinkage prior, so that varying degrees of smoothing may be applied to different intervals of Fourier frequencies, resulting in less biased estimates of the spectrum. Further research will extend this approach to spectral estimation for nonstationary time series.

Antioxidant Intervention In Radical-Induced Protein Damage, Emmanuel Zubia

Open Access Theses & Dissertations

Many environmental toxicants are known to increase free-radical production, which can create cellular havoc and lead to a myriad of ailments. Antioxidants can be used to ameliorate the prevalence of free radicals, potentially serving as prophylactics against radical-induced disorders. Many exogenous antioxidants are phytochemicals in origin, such as ascorbic acid, gallic acid, and ellagic acid. Some of these antioxidants can be found in traditional medicine, like tanshinone and brazilin, which have been studied and are known to have low cytotoxicity. Here we test the radical rescue capacity of a selected group of phytochemical antioxidants on protein rescue models. Specifically, our …

Abstraction Techniques In Security Games With Underlying Network Structure, Anjon Basak

Open Access Theses & Dissertations

In a multi-agent system, multiple intelligent agents interact with each other in an environment to achieve their objectives. They can do this because they know which actions are available to them and which actions they prefer to take in a particular situation. The job of game theory is to analyze the interactions of the intelligent agents by different solution techniques and provide analysis such as predicting outcomes or recommending courses of action to specific players. To do so game theory works with a model of real-world scenarios which helps us to make a better decision in our already complex daily …

Understanding The Digital Lives Of Transnational Students: A Case Study, Chowaing Chagra Belekeh

Open Access Theses & Dissertations

The proliferation and the fast-paced evolution of digital information communication technologies (ICTs) in contemporary times have arguably raised concern for us to comprehend what we do with these technologies and what these technologies do for us. The experience of engaging these technologies may not necessarily be the same for everyone—especially students who come from around the world to attain post-graduate degrees in the United States. This research focused on understanding the digital lives, choices, and experiences of transnational students who navigate and negotiate geopolitical borders and boundaries (physical)– in their quest for education. Using a case study analysis and collecting …

A Comparative Study Of The Impact Of Depth In Deep Learning Architectures, Kirsten Byers

Open Access Theses & Dissertations

Machine Learning continues to evolve as applications become more complex. Neural Networks, or Deep Networks, are integral to machine learning and the entire taxonomy of Artificial Intelligence [Sze17]. Intelligent structures and algorithms continue to advance, keeping pace with the complexi-ty of data. Changes in architecture, algorithms, and parameters are necessary to keep up with com-putational complexity and data available. This study focuses on how changes in depth of the archi-tecture affect performance on three distinct datasets, including one on Heart Disease. An adaptable network is created in original code, trained, and tested on these datasets. Its performance parameters are observed …

Structural Analysis Of Deformed Caprock Associated With A Salt Shoulder At Gypsum Valley Salt Wall, Paradox Basin, Colorado, Hanah Draper

Open Access Theses & Dissertations

This study documents the style and distribution of deformation present in Triassic-age gypsic and carbonate caprock associated with the Gypsum Valley Salt Wall Salt Shoulder in the Paradox Basin, Colorado in order to determine the mechanism and timing of deformation. Mapping of gypsic and carbonate capstone facies shows that the caprock layering that was generated during formation has been deformed by large-and-small-scale folding and faulting, brecciation, and boudinage. Deformation within the caprock resulted in widely variable orientations along the length of the salt shoulder, that also varies locally in intensity of deformation and with proximity to the passively rising diapir …

Comparative Experimental And Theoretical Study Of Dopamine And Serotonin Interaction, Jose A. Guerrero

Open Access Theses & Dissertations

To accurately identify and measure the concentrations of dopamine (DA) and serotonin (5-HT) in mixtures of these neurotransmitters without labeling, a comprehensive, comparative computational and Raman experimental analysis is provided. While the distinction between these two analytes may be accomplished for concentrations in the millimolar range of these mixtures, their accurate quantification remains unattainable. As shown for the first time in this study, potential creation of a new composite resulting from their interactions with each other could be a reason for this lack of quantification.

Although this new hydrogen-bonded complex greatly complicates future analyte differentiation and quantification at concentrations typical …

Geophysical Investigations Of The San Andreas Fault System And Evaluations In Geoscience Education, Sandra Hardy

Open Access Theses & Dissertations

Chapter 1: Investigating Earthquake Cycle Vertical Deformation Recorded by GPS And Regional Tide Gauge Stations in California

Geodetic and tide gauge measurements of vertical deformation record localized zones of uplift and subsidence that may document critical components of both long and short-period earthquake cycle deformation. In this study, we compare vertical tide gauge data from the Permanent Service for Mean Sea Level (PSMSL) and vertical GPS data from the EarthScope Plate Boundary Observatory (PBO) for 10 approximately co-located station pairs along coastal California from Point Reyes, CA to Ensenada, Mexico. To compare these two data sets, we first truncate both …

Understanding The Connections: An Analysis Of Climate Change And Human Security, Erica Martinez

Open Access Theses & Dissertations

Increasing evidence shows that the impacts of anthropogenic climate change have magnified and will have dramatic implications for both the natural and social systems (Adger et al., 2014). While research on the security implications of climate change has been found to have a major bearing on policy making, experts have not reached a consensus about how climate change and human security are related, leaving the climate-security nexus and corresponding policies underdeveloped.

The purpose of this study is to delineate and scrutinize the relationship between climate change and human security so that a more comprehensive understanding of the phenomenon is achieved. …

Deep Learning For Overhead Imagery: Algorithms And Applications, Anthony Manuel Ortiz Cepeda

Open Access Theses & Dissertations

Remote sensing using overhead imagery has critical impact to the way we understand our environment and offers crucial information for scene understanding, climate change research, disaster response, urban planning, forest management, and many other applications. At present, deep learning is increasingly used in remote sensing, but mostly borrowing algorithms developed for natural images in the computer vision community. Specific challenges arise while applying deep learning to remote sensing. These challenges include issues related to the high dimensionality and limited labeled data, security and robustness to adversarial attacks, and model generalization. In this Thesis we focus on tackling these key challenges. …