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Enhancing Security In Modern Medical Devices: The Medicalharm Methodology And Cyberllama2, Emmanuel Kwarteng

Dissertations (1934 -)

With the rapid growth of Modern Medical Devices (MMDs) and their increasing connectivity to enhance patient care, concerns about security, privacy, and safety are paramount. If compromised, these devices can expose sensitive patient information and harm patients. Therefore, securing MMDs against cyber-attacks is critical. Threat modeling, mandated by the FDA as a premarket submission requirement in the MMD domain, serves as the first defense mechanism. However, our investigation of 119 participants from various MMD manufacturing companies revealed a need for a tailored threat modeling methodology that considers both patient safety and device complexity. To address this, we present MEDICALHARM, a …

Precision Deuteration And Hydrofunctionalization Of Aryl Alkynes And Alkenes, Samantha E. Sloane

Dissertations (1934 -)

The similar nature of the hydrogen atom to its isotope, deuterium, allows for the simple exchange of hydrogen atoms for deuterium atoms in drug molecules to alter the absorption, distribution, metabolism, and excretion properties. Installing the deuterium functionality into a specific site in the molecule is essential. Selective hydrofunctionalization reactions of alkynes and alkenes using the highly reactive catalytic Cu–H species have been well developed, and synthetic organic chemistry methods to selectively incorporate one or two deuterium atoms into the benzylic site of organic compounds, a key metabolic position, are elusive. A Cu–H catalytic approach offers selectivity and reactivity to …

Empowering Informed Decision-Making In Mental Health Care: A Web-Based Recommendation System For Mobile App Selection, Md Romael Haque

Dissertations (1934 -)

In 2022, 23.1% of adults in the United States (77 million individuals) were affected by mental health (MH) concerns. Due to the inaccessibility and high cost of traditional treatment, around 55% of people with severe mental illnesses do not receive treatment. Mental health concerns are prevalent, affecting a significant portion of the population in the United States. Traditional treatment options are often inaccessible and expensive, leaving many people without essential mental healthcare. However, the rise of mobile technologies has given rise to a promising solution: mobile mental health applications (MMHAs). These apps offer greater accessibility and affordability, potentially expanding mental …

Pressure Dependence Of The Rate Coefficient Of Ozone Using Master Equation Simulations Of Recombination Kinetics, Adil Yermek

Master's Theses (2009 -)

The ozone layer in Earth’s atmosphere is distinctive and crucial for the evolution of life. Investigating the process of ozone formation aids in comprehending the evolution of our planet’s atmosphere. The reaction that forms ozone is O + O2 → O3. One can describe ozone forming reaction approximately using Lindeman mechanism, which is very handy. However, its limitation arises from assuming a steady-state approximation, which neglects transient dynamics and complexities that could impact reaction kinetics under non-equilibrium conditions. For this reason, Master Equation simulations can be seen as an enhancement or extension of the Lindemann mechanism, providing a thorough understanding …

Global Challenges In Accessing Mental Health Services And Addressing The Impact Of Alzheimer's Disease And Depression, Padmapriya Velupillai Meikandan

Master's Theses (2009 -)

This research project focuses on developing a quantum sensing system that can detect biomarkers associated with health disorders, like Alzheimer’s and depression. Our goal is to create a sensitive and highly selective quantum sensing device using a diamond nitrogen vacancy (NV) center. To train and test our quantum machine learning algorithms we will preprocess data from the available Human Connectome Project dataset. This dataset forms the basis of our quantum-based methods. The core of our project revolves around developing quantum machine learning algorithms that utilize techniques such as Support Vector Machines and neural networks to diagnose health disorders using data …

Integrating Drone And Satellite Imaging With Machine Learning For Green Stormwater Infrastructure Condition Assessments, Matthew Dupasquier

Master's Theses (2009 -)

Green Stormwater Infrastructure (GSI) has been increasingly utilized to improve urban stormwater management strategies. However, the performance and utility of GSI decrease over time if the infrastructure is not properly maintained. In recent history, the intrinsic operations and maintenance costs associated with the complex networks of new infrastructure have placed a burden on municipalities, ultimately prohibiting many from reaching the full extent of their stormwater management goals. One way for cities to achieve cost savings is through automated monitoring that can quickly assess the condition of GSI assets; however, existing cost-effective technologies are limited. Drones and satellites may be able …

Advanced Machine Learning Approaches For Predicting Mental Health Disorders Following Long Covid Diagnosis, Manoj Purohit

Master's Theses (2009 -)

After the global spread of COVID-19, the enduring effects of Long COVID and its health implications have emerged as a significant global issue, affecting people worldwide. The lingering symptoms post a COVID-19 infection can significantly affect individuals who had previously contracted the virus, exerting considerable influence over their mental well-being. Prolonged recuperation associated with Long COVID has been connected with the emergence of symptoms such as depression and anxiety, all of which can have adverse effects on emotional health. This project delves into an in-depth analysis of healthcare data pertaining to Long COVID from the Froedtert Health (FH) Medical System …

Basecol2023 Scientific Content, Dmitri Babikov

Chemistry Faculty Research and Publications

Context. The global context of making numerous data produced by researchers available requires collecting and organising the data, assigning meaningful metadata, and presenting the data in a meaningful and homogeneous way. The BASECOL database, which collects inelastic rate coefficients for application to the interstellar medium and to circumstellar and cometary atmospheres, meets those requirements.

Aims. We aim to present the scientific content of the BASECOL2023 edition.

Methods. While the previous versions relied on finding rate coefficients in the literature, the current version is populated with published results sent by the producers of data. The paper presents the …

Mixed Quantum/Classical Calculations Of Rotationally Inelastic Scattering In The Co + Co System: A Comparison With Fully Quantum Results, Dulat Bostan, Bikramaditya Mandal, Carolin Joy, Michał Żółtowski, François Lique, Jérôme Loreau, Ernesto Quintas-Sánchez, Adrian Batista-Planas, Richard Dawes, Dmitri Babikov

Chemistry Faculty Research and Publications

An updated version of the CO + CO potential energy surface from [R. Dawes, X. G. Wang and T. Carrington, J. Phys. Chem. A 2013, 117, 7612] is presented, that incorporates an improved treatment of the asymptotic behavior. It is found that this new surface is only slightly different from the other popular PES available for this system in the literature [G. W. M. Vissers, P. E. S. Wormer and A. Van Der Avoird, Phys. Chem. Chem. Phys. 2003, 5, 4767]. The differences are quantified by expanding both surfaces over a set of analytic functions and comparing the behavior of …

Improved Temperature Dependence Of Rate Coefficients For Rotational State-To-State Transitions In H2O + H2O Collisions, Bikramaditya Mandal, Dmitri Babikov

Chemistry Faculty Research and Publications

Aims. We present an improved database of temperature-dependent rate coefficients for rotational state-to-state transitions in H₂O + H₂O collisions. The database includes 231 transitions between the lower para-states of H₂O and 210 transitions between its lower ortho-states (up to j = 7) and can be employed in cometary and planetary applications up to the temperature of 1000 K.

Methods. We developed and applied a new general method that allows the generation of rate coefficients for excitation and quenching processes that automatically satisfy the principle of microscopic reversibility and also helps to cover …

Metal Organic Frameworks (Mofs) Supported Single Atom Catalysts (Sacs) For Solar Fuel Conversion, Humphrey Chiromo

Dissertations (1934 -)

The continual reliance on non-renewable energy sources from fossil fuels to meet the world’s energy demand is causing serious environmental problems such as air pollution and global warming, hence there is a need of an alternative clean sustainable energy source. Exploration of clean sustainable renewable energies shows great promise to replace fossil fuels to meet global energy needs. Among the renewable energy sources, solar energy represents one of the most promising alternative energy sources due to its abundance and sustainability. However, the major challenge is the harvesting and storage of solar energy. One of the promising approaches to resolve these …

Artificial Intelligence-Based Smarter Accessibility Evaluations For Comprehensive And Personalized Assessment, Sayeda Farzana Aktar

Dissertations (1934 -)

The research focuses on utilizing artificial intelligence (AI) and machine learning (ML) algorithms to enhance accessibility for people with disabilities (PwD) in three areas: public buildings, homes, and medical devices. The overarching goal is to improve the accuracy, reliability, and effectiveness of accessibility evaluation systems by leveraging smarter technologies. For public buildings, the challenge lies in developing an accurate and reliable accessibility evaluation system. AI can play a crucial role by analyzing data, identifying potential barriers, and assessing the accessibility of various features within buildings. By training ML algorithms on relevant data, the system can learn to make accurate predictions …

Photophysical And Photocatalytic Properties Of Covalent Organic Frameworks, Daniel Streater H.

Dissertations (1934 -)

This dissertation is most interested in how a class of materials known as covalent organic frameworks (COFs) can be designed to capture photon energy to initiate chemical reactions. Different COF designs change how long the energy is held, how it migrates, and how it is dispersed – and these differences can be used to change their performance as artificial photosynthesis platforms. Thus, it is helpful to have an informative discussion about the processes behind natural photosynthesis, that is, nature’s light harvesting strategies and photocatalytic schemes (Section 1.2) and will lead into an introduction of COFs and why they possess unique …

Scope And Mechanistic Studies Of Ruthenium Catalyzed C-C And C-N Bond Activation Reactions, Dulanjali Thennakoon

Dissertations (1934 -)

Transition metal catalyzed selective C–C and C–N bond activation reactions emerged as an effective synthetic tool in organic chemistry. Reorganization of these bond connections allows access to complex molecular scaffolds from readily available starting materials which are immensely useful for organic synthesis of pharmaceutical agents. While enormous progress has been achieved to date, major challenges still remain in desigining broad applicable catalytic bond activation methods. The well-defined cationic Ru–H complex with a benzoquinone ligand was found to be an effective catalytic system for the deaminative coupling reaction of enones with amines which enable regioselective cleavage of unstrained Cα–Cβ bond of …

Identification Of The Autoregulatory Properties And Molecular Interactions Of The Lysine-Specific Histone Demethylase 1 Enzyme, Dulmi Senanayaka

Dissertations (1934 -)

The conserved chromatin-remodeling enzyme, Lysine-Specific histone1/2 Demethylase 1 (LSD1) primarily demethylates Histone H3K4me , acting as a transcriptional repressor. It plays pivotal roles in various physiological processes including cancer and interacts with many regulatory proteins, non-coding RNAs, and small metabolites. However, little biochemical information is known about LSD1’s N-terminal intrinsically disordered region (IDR) and how LSD1 interacts with various biomolecules in the context of nucleosome. I present evidence that the IDR of LSD1, containing multiple post translational modifications (PTMs) and a nuclear localization signal (NLS), can act as a reversible competitive autoinhibitor of LSD1’s activity. This autoinhibition can be relieved …

Elucidating The Structure And Regulatory Interactions Of The Hotair Non-Coding Rna And The Bacterial Rnase P. Holoenzyme, Ainur Abzhanova

Dissertations (1934 -)

RNA structures and RNA-protein interactions are studied as potential drug targets, biomarkers in cancer, and can be administered as vaccines. The cancer associated HOTAIR (HOX transcript antisense RNA) exists in higher vertebrates and interacts with chromatin remodeling enzymes. We examined the thermodynamic folding properties and structural propensity of the exonic regions of HOTAIR using biophysical methods and NMR spectroscopy. Different exons of HOTAIR contain variable degrees of structural heterogeneity. We identify one exonic region, exon 4, that adopts a stable and compact fold under low magnesium concentrations. Close agreement of NMR spectroscopy and chemical probing confirm conserved base pair interactions …

Generation Of Cardiac Chamber Models Using Interpretable Generative Neural Networks For Electrophysiology Studies, Sunil Mathew

Dissertations (1934 -)

An Electrophysiology study is conducted to diagnose and treat heart rhythm disorders, such as arrhythmias (abnormal heartbeat) like atrial fibrillation. A catheter is inserted into the chamber of interest to acquire 3D location and electrical information to create an electroanatomical map. This dissertation explores the design of a mapping system based on interpretable generative neural networks for generating patient specific cardiac models. Chapter 1 provides an introduction to electroanatomical mapping, the need for interpretability in neural networks and other relevant topics that are discussed in detail in the chapters that follow. Neural networks are often very large models with millions …

Designing Human-Centered Algorithms For The Public Sector: A Case Study Of The U.S. Child Welfare System, Devansh Saxena

Dissertations (1934 -)

Public sector agencies in the United States are increasingly seeking to emulate business models of the private sector centered in efficiency, cost reduction, and innovation through the adoption of algorithmic systems. These data-driven systems purportedly improve decision-making; however, the public sector poses its own unique challenges where policies, practices, and organizational constraints mediate all decisions. Algorithms that do not account for these pertinent aspects of professional practice frustrate practitioners, diminish the quality of human discretionary work, and amplify biases in decision-making. A human-centered research agenda can help us develop algorithms centered in social-ecological theories that support the decision-making processes of …

Cationic Polymer Coating Increases The Catalytic Activity Of Gold Nanoparticles Toward Anionic Substrates, Nicholas Langer, Mason Legrand, Ofer Kedem

Chemistry Faculty Research and Publications

Organic coatings on catalytic metal nanoparticles (NPs) typically hinder their activity due to the blocking of active sites. Therefore, considerable effort is made to remove organic ligands when preparing supported NP catalytic materials. Here, cationic polyelectrolyte coatings are shown to increase the catalytic activity of partially embedded gold nanoislands (Au NIs) toward transfer hydrogenation and oxidation reactions with anionic substrates compared to the activity of identical but uncoated Au NIs. Any potential steric hindrance caused by the coating is countered by a decrease in the activation energy of the reaction by half, resulting in overall enhancement. The direct comparison to …

Using Object Detection To Navigate A Game Playfield, Peter Kearnan Hyde-Smith

Master's Theses (2009 -)

Perhaps the crown jewel of AI is the self-navigating agent. To take many sources of data as input and use it to traverse complex and varied areas while mitigating risk and damage to the vehicle that is being controlled, visual object detection is a key part of the overall suite of this technology. While much efforts are being put towards real-world applications, for example self-driving cars, healthcare related issues and automated manufacturing, we apply object detection in a different way; the automation of movement across a video game play field. We take the TensorFlow Object Detection API and use it …

Enots Wolley Variations And Related Sequences, Nathan Myles Nichols

Master's Theses (2009 -)

The Enots Wolley sequence is a lexicographically earliest sequence (LES) that is closely related to the Yellowstone sequence. It is an open conjecture by N. J. Sloane that every number with at least two distinct prime factors appears as a term of the Enots Wolley sequence. In this thesis, this conjecture is proved for a variation of the Enots Wolley sequence that operates on the binary representation of a positive integer rather than the prime factorization. The methods used are then applied to prove some new properties of the prime factorization Enots Wolley sequence.

Exploring New Techniques For Precision Deuteration Of Alkenes And Alkynes, Zoua Pa Vang

Dissertations (1934 -)

Deuterium labeled compounds are often utilized in chemical research as internal standards in mass spectrometry, to study reaction mechanisms and in the pharmaceutical industry to slow the rate of metabolism. With the increase interest for deuterium labeled molecules, there is a renewed interest in selective methods for the installation of deuterium atoms into small organic molecules. However, current methods to incorporate deuterium atoms into organic molecules can lead to isotopic mixtures such as isotopologues and isotopomers. These isotopic species are indistinguishable due to their similar physical properties, leading to inseparable products by common purification techniques. Furthermore, common spectroscopic techniques to …

Exploring Post-Quantum Cryptographic Schemes For Tls In 5g Nb-Iot: Feasibility And Recommendations, Kadir Sabanci

Master's Theses (2009 -)

Narrowband Internet of Things (NB-IoT) is a wireless communication technology that enables a wide range of applications, from smart cities to industrial automation. As a part of the 5G extension, NB-IoT promises to connect billions of devices with low-power and low-cost requirements. However, with the advent of quantum computers, the incoming NB-IoT era is already under threat due to conventional cryptographic algorithms that might be adapted to secure devices in NB-IoT being susceptible to be broken soon. In this context, we investigate the feasibility of using post-quantum key exchange and signature algorithms for securing NB-IoT applications. We develop a realistic …

A Package Of Smartphone And Sensor-Based Objective Measurement Tools For Physical And Social Exertional Activities For Patients With Illness-Limiting Capacities, Arafat Mahmood

Dissertations (1934 -)

Patients with several incompletely diagnosed and understood chronic diseases suffer from symptoms that limit their functional capacity. In particular, patients with chronic fatigue syndrome/myalgic encephalomyelitis (CFS/ME) and long covid syndromes have variable fatigue, malaise, poor and unrefreshing sleep, and delayed post-exertional exacerbations of these symptoms. There are no specific tests for these patients to diagnose their diseases properly. These patients must be aware of their daily activities and energy expenditure. Even a little physical effort or socially extroverted behavior can make them tired and incapable of continuing their daily routine. A comprehensive summary of the measured activities at any particular …

Rate Coefficients For Rotational State-To-State Transitions In H2O + H2O Collisions For Cometary And Planetary Applications, As Predicted By Mixed Quantum-Classical Theory, Bikramaditya Mandal, Dmitri Babikov

Chemistry Faculty Research and Publications

Aims. We present new calculations of collision cross sections for state-to-state transitions between the rotational states in an H₂O + H₂O system, which are used to generate a new database of collisional rate coefficients for cometary and planetary applications.

Methods. Calculations were carried out using a mixed quantum-classical theory approach that is implemented in the code MQCT. The large basis set of rotational states used in these calculations permits us to predict thermally averaged cross sections for 441 transitions in para- and ortho-H₂O in a broad range of temperatures.

Results. It is found that …

Adiabatic Trajectory Approximation: A New General Method In The Toolbox Of Mixed Quantum/Classical Theory For Collisional Energy Transfer, Bikramaditya Mandal, Carolin Joy, Dulat Bostan, Alexander Eng, Dmitri Babikov

Chemistry Faculty Research and Publications

A new version of the MQCT program is presented, which includes an important addition, adiabatic trajectory approximation (AT-MQCT), in which the equations of motion for the classical and quantum parts of the system are decoupled. This method is much faster, which permits calculations for larger molecular systems and at higher collision energies than was possible before. AT-MQCT is general and can be applied to any molecule + molecule inelastic scattering problem. A benchmark study is presented for H₂O + H₂O rotational energy transfer, an important asymmetric-top rotor + asymmetric-top rotor collision process, a very difficult problem …

Mixed Quantum/Classical Theory For Rotational Energy Exchange In Symmetric-Top-Rotor + Linear-Rotor Collisions And A Case Study Of The Nd3 + D2 System, Carolin Joy, Bikramaditya Mandal, Dulat Bostan, Dmitri Babikov

Chemistry Faculty Research and Publications

Manifestation of the quantum interference effect in the oscillation of scattering cross section is explored using the N2 + O system as a case study. Calculations are carried out for two electronic PESs of the system, for various initial rotational states of N2, in a broad range of N2 + O collision energies and using three theoretical methods: two versions of the approximate mixed quantum/classical theory (MQCT and AT-MQCT) and the accurate full-quantum coupled-channel method (implemented in MOLSCAT). A good agreement between different methods is observed, especially at high energies. Elastic scattering cross-sections oscillate as a function of collision energy, …

Design, Evolution, And Evaluation Of A General Chemistry-Bridging Course, Scott A. Reid

Chemistry Faculty Research and Publications

General chemistry I/II courses are important gateway courses for a variety of STEM majors, as poor performance in these courses is often associated with lower rates of student success and retention. Much research has explored preparatory or remedial strategies to improve student outcomes. In this article, we report a different approach, which involved the development of a bridging or intervention course designed to capture students who are not or have not succeeded in general chemistry I and prepare them to retake the course in the following semester or summer. The course was initially developed as an eight-week module in the …

Description Of Quantum Interference Using Mixed Quantum/Classical Theory Of Inelastic Scattering, Dulat Bostan, Bikramaditya Mandal, Carolin Joy, Dmitri Babikov

Chemistry Faculty Research and Publications

Manifestation of the quantum interference effect in the oscillation of scattering cross section is explored using the N₂ + O system as a case study. Calculations are carried out for two electronic PESs of the system, for various initial rotational states of N2, in a broad range of N₂ + O collision energies and using three theoretical methods: two versions of the approximate mixed quantum/classical theory (MQCT and AT-MQCT) and the accurate full-quantum coupled-channel method (implemented in MOLSCAT). A good agreement between different methods is observed, especially at high energies. Elastic scattering cross-sections oscillate as a function of …

What Moves The Needle On Dfw Rates And Student Success In General Chemistry? A Quarter-Century Perspective, Vijay Vyas, Scott A. Reid

Chemistry Faculty Research and Publications

Second-term general chemistry is a key gateway course at our institution for a variety of STEM (Science, Technology, Engineering, and Mathematics) majors. Herein, we examine data on DFW% (i.e., % of D and F grades and withdrawals) in our general chemistry courses over roughly a quarter-century period, focusing on sections taught by the authors. The data are discussed in light of changes in curriculum, pedagogy, and assessments, which included introduction of recitation sections, classroom response systems (clickers), and online homework, restructuring of course content into a modular format, followed by a redesign of the course modules along an anchoring concepts …