Chemistry Commons^™

Enhanced No₂ Gas Sensing Using Silver-Doped Cadmium Telluride Nanocrystalline Thin Films, Tunis Balasim Hassan

Karbala International Journal of Modern Science

Nitrogen dioxide (NO₂) is a toxic pollutant that necessitates sensitive and reliable monitoring systems. Conventional gas sensors often lack adequate responsiveness and fast recovery under changing conditions and therefore create a need for semiconductors with enhanced performance, especially at high industrial temperatures (around 250 °C). The study therefore aims to synthesis and evaluate silver-doped cadmium telluride (Ag:CdTe) thin films as NO₂ gas sensors. Pure CdTe and Ag:CdTe with silver concentrations of 5, 10, and 15 wt% were prepared by a co-precipitation process. XRD verified cubic symmetry with a progressive fall in crystallite size (6.67 nm to 5.46 nm at 15 …

Robert, Powers; Unl Chemistry; Nmr-Assisted Drug Discovery, Mark Griep, Robert Powers

Department of Chemistry: Faculty Interviews

Dr. Robert Powers became a chemistry professor at the University of Nebraska-Lincoln in 2003 and is about to retire after 23 years. Prior to UNL, Bob was a drug discovery researcher for 11 years at American Cyanamid, which eventually became Wyeth and is now part of Pfizer. Bob was born in Jersey City, New Jersey. Something in his youth must have sparked an interest in chemistry because he earned a bachelor's in that subject from Rutgers University in New Brunswick. Then he traveled 1200 miles west to Purdue University in Indiana where he earned his doctorate. Next, he did postdoctoral …

Microtubules In Breast Cancer: Exploring The Α/Β-Tubulin Toggle Switch And Its Implications In Human Breast Cancer, Annemarie Ianos

Student Theses and Dissertations

Microtubules, composed of a/b-tubulin heterodimers, play a central role in breast cancer tumor growth by polymerizing, leading to metastasis and depolymerizing, contributing to proliferation. Human enzymes protein kinase Ca (PKC-a) and cyclin-dependent kinase 1 (Cdk-1) mediate phosphorylation at sites a:Ser165 and b:Ser172, respectively, influencing the growth of microtubules. It is possible that alternating phosphorylation at these sites contribute to an a/b-tubulin “toggle switch” that mediates microtubule instability and tumor growth.

The project investigates the influence of the toggle switch model on microtubule stability by determining the impact of mutants (a:S165D, a:S165N, a:S165S_P, b:S172S_P and a:S165S_P/b:S172S …

Ab Initio Method Development For Electronic Structure Response And Symmetry Quantification, Duc Anh Lai

Chemistry Theses and Dissertations

Electronic structure provides a fundamental framework for understanding molecular properties and reactivity, as it encodes the spatial distribution of electrons and their response to external and internal perturbations. This dissertation develops theoretical and computational frameworks to characterize and manipulate electronic structure through two complementary directions: the response to oriented external electric fields and the quantification of symmetry regulation in electron density.

First, a rigorous theoretical and computational framework is established for treating electric fields with arbitrary orientations relative to molecular structure. The concept of the rotational potential energy surface is introduced to characterize the dependence of molecular energy on field …

Nanoscale Structure And Spontaneous Self-Assembly Of Hydrothermal Organic Products, Glorianne P. Dorce

Chemistry and Chemical Biology ETDs

Carbon nanomaterials derived from citric acid and urea exhibit behaviors that challenge conventional structure–property models based on static bulk descriptions. This study examines how precursor pairing and reaction duration, post‑synthetic thermal history, and time‑dependent aging govern nanoscale organization and optical response. Through controlled synthesis and processing, distinct nanostructures with tunable structural and spectroscopic profiles are generated.

A multiscale framework integrating nano‑FTIR, atomic force microscopy, and thermal analysis reveals chemical heterogeneity and continuous structural reorganization across length scales. By correlating local chemical environments with optical behavior, we show that fluorescence efficiency and photostability depend on specific nanoscale architectures rather than average …

Computational Design Of Peptides And Proteins Through Machine Learning Approaches, Emily J. Hendrix

Chemistry and Chemical Biology ETDs

Advancements in machine learning have emerged as a pivotal tool in computational biochemistry, offering new advancements to address challenges in protein structure and function. However, current machine-learning approaches offer limited insight in understanding protein dynamics. The purpose of this work is to combine traditional physics-based computational tools, such as molecular dynamics and coarse-grained simulations, with recently developed AI-driven computational tools to bridge gaps and advance the understanding of proteins in both structural and dynamic aspects. I investigated several approaches such as (i) traditional physics-based methods to study protein conformation and ensembles; (ii) identifying a peptide inhibitor for the PICK1 PDZ …

The Extraction And Chemical Characterization Of The Avian Pigments Turacin And Turacoverdin, Sarah R. Bekkali

Honors Scholar Theses

Bird coloration is a trait that extends beyond mere aesthetics as it has an extensive range of biological significance. Plumage patterns and hues can influence camouflage, mate choice, social dominance, and physiological performance. Bird fitness, their ability to survive and reproduce, is greatly dependent on color. Melanins, carotenoids, and pterins are well-studied pigment systems that are commonly found across many avian species’. Alternatively, porphyrin-based pigments are rare and less-studied as they only found in turacos a sub-Saharan African bird belonging to the family Musophagidae. This thesis focuses on two pigments of interest: turacin, the deep crimson-red pigment found in …

Semi-Rational Strategies For Antifungal Peptide Design, Akilah I. Mateen

Seton Hall University Dissertations and Theses (ETDs)

A recently emerged opportunistic fungi, Candida auris, has been subject to increased scrutiny due to its virulence and rapid geographical spread. Due to the indiscriminate use of antimicrobials as treatments for infectious diseases and as pesticides, the ubiquitous threat of multidrug resistance (MDR) looms large. The lack of progress in antifungal development is of high concern in the treatment of infectious diseases and a rise in fungal resistance highlight the need for updated treatment strategies. This work describes three strategies used to address these concerns:

•  The synthesis of a photosensitizer-membrane-active peptide (PS-MAP) conjugate, Ir-HKII15, that combines the ability of …

Cold Plasma Treatment Of Hydroponically Grown Basil: Effects On Essential Oil Composition For Sustainable Applications (Ocimum Basilicum), Judith Serwaa Marfo

Seton Hall University Dissertations and Theses (ETDs)

Abstract Essential oils are known to have medicinal benefits and pharmaceutical applications. This study investigates the impact of cold plasma treatment on hydroponically cultivated basil (Ocimum basilicum), focusing on physical growth traits, and essential oil composition. Preliminary trials validated our solvent extraction protocol using IPA, hexanes, and methanol without heat on store-bought basil. Rotary evaporation and GC-FID analysis successfully identified key compounds; eugenol, estragole, eucalyptol, and linalool. Plasma-treated hydroponic plants exhibited enhanced physical characteristics, including larger leaves and intensified green pigmentation, compared to untreated controls under identical conditions. The plasma treatment didn't just increase how much oil was extracted, but …

At The Crossroads Of Traditional And Nuclear Forensics: Decontaminating Radiologically Contaminated Dna Evidence Using Magnetic Beads, Rin Nyx Ruby

UNLV Theses, Dissertations, Professional Papers, and Capstones

Known for its impressive discriminatory power, deoxyribonucleic acid (DNA) fingerprinting stands as the “gold standard” of forensic investigation. However, complications arise when such evidence is contaminated with radioactive material. Though biological samples exposed to ionizing radiation can still yield comprehensive DNA profiles, most forensic laboratories lack the facilities which meet the safety and security requirements necessary for handling radioactive material. While nuclear facilities can decontaminate samples prior to forensic analysis, conventional methods for radiological decontamination – such as mechanical cleaning and chemical washes – may degrade the quality of the forensic evidence. The purpose of this study is to evaluate …

Methylation-Dependent Regulatory Pathway That Governs The Stability Of The Sox Family Proteins And Related Developmental Regulators, Keshari Gayathri Rajawasam

UNLV Theses, Dissertations, Professional Papers, and Capstones

The SRY (Sex-determining Region Y) protein is a transcription factor encoded on the Y chromosome and is the key regulator responsible for initiating male sex determination in mammals. During early embryonic development, SRY activates the genetic program that leads to testis formation by promoting the expression of downstream genes involved in male gonadal differentiation. Mutations or dysregulation of SRY can lead to disorders of sex development such as male-to-female sex conversion and hermaphroditism, highlighting its critical role in sex determination.

SRY belongs to the SOX (SRY-related HMG-box) family of transcription factors, which includes the proteins SOX1, SOX2 and SOX3. These …

Low-Dimensional Metal Halides For Light-Emitting Diodes (Leds): Photophysical Aspects And Device Engineering, Udara Madushanka Kuruppu Kuruppu Achchige Don

Theses and Dissertations

In recent years, low-dimensional metal halides have garnered significant interest due to their exceptional optical properties. This dissertation focuses on the structural, optical, and photophysical properties of both lead-based and lead-free low-dimensional metal halides and investigates their applications in light-emitting diodes. In Chapter II, the nature of Mn2+ doping in two-dimensional (2D) lead halide perovskites is discussed. 2D perovskites show strong excitonic and dielectric confinement due to their quantum well structures. Introducing optically active Mn²⁺ dopant ions into these 2D perovskites further enhances their optical properties and promotes energy transfer from the host to the Mn²⁺ dopants, resulting in dual …

High-Surface-Area Ficus Leaf-Extracted Cuo-Zno-Nio Ternary Nanocomposites For Rapid Adsorption-Assisted Uv-A Degradation Of Direct Blue 15, Kafa’A H. Ali, Mohammed A. Atiya, Ahmed K. Hassan

Karbala International Journal of Modern Science

Direct Blue 15 (DB15) is a long-lasting synthetic dye that pollutes water and is difficult to remove during wastewater treatment. Conventional treatments fail to remove DB15 adequately due to rapid electron-hole recombination, which necessitates photocatalysts with reduced recombination rates for effective dye removal. The study aims to synthesize and evaluate a CuO-ZnO-NiO ternary system as an integrated adsorption and UV-A photocatalysis platform for DB15 removal. Ficus leaf-extracted CuO-ZnO-NiO nanocomposites with four Cu:Zn:Ni ratios (1:1:1, 1:1:2, 1:2:1, 2:1:1) were prepared by co-precipitation, followed by extensive chemical and physical characterization and dye-removal performance measurements. The CuO-ZnO-NiO nanocomposite exhibited hexagonal zinc oxide, cubic …

Virtualizing Practical Science Education: A Sociological Analysis Of Undergraduate Teaching And Learning, Sina J. Fakoyede, Femi E. Babalola, Oluwatoyin T. Obateru, Oluwayemisi D. Akomolafe, Deborah O. Alabi, Stella K. Ekundayo

Higher Learning Research Communications

Objectives: The study aims to investigate the perspectives of university teachers and students on integrating practical science teaching with virtual learning in a multicultural and diverse society, specifically within the context of southwestern Nigeria.

Methods: A mixed-methods approach was employed, involving data collection from 100 university lecturers and 400 undergraduate students across 10 universities. Qualitative data were gathered through semi-structured interviews with lecturers and focus group discussions with students. Quantitative data were obtained via structured questionnaires, allowing for triangulation and comprehensive analysis.

Results: Findings revealed that certain lecturers showed preferential support influenced by students’ cultural backgrounds or academic behavior during …

Development Of Dual-Stimuli Responsive Polymer-Coated Gold Nanoparticles And Their Surface Engineering Via Polyelectrolyte Layer-By-Layer Assembly, Buddhini Chathurangi Nugaduwa Vithanage

Dissertations - ALL

The modification of nanoparticles with combinations of low critical solution temperature (LCST) polymers and polyelectrolyte (PE) layers is studied. Three n-isopropylacrylamide-co-acrylamide polymers were synthesized in which charges could be varied from neutral, to negative or positive by way of incorporating poly acrylic acid (pAAc) or poly 4-vinylpyridene (p4VP) units. Polymerization centered around a disulfide initiator, which when reduced produced two polymer chains and a convenient linkage to gold NPs (NPs). The resulting LCST-NPs conjugates possessed sharp phase changes at critical temperatures (TC), while the incorporation of pAAc or p4VP allowed for tuneable charges and pH sensitivity. Studies with 1H-NMR and …

Increasing Photocatalytic Activity Of Tio₂ Nanocrystals With Cobalt Dopants And Nio Heterojunctions, Lara A. Haack

Honors Thesis

Carbon emissions and fossil fuel usage has increased dramatically in recent decades, and the need for renewable energy has grown with it. Photocatalytic processes on titanium dioxide (TiO₂) nanocrystals may be used for solar energy driven production of fuel/oxidizer pairs. Many different methods have been developed to increase the effectiveness of TiO₂ in photocatalysis, including dye sensitization, quantum dot sensitization, doping with metals and non-metals, and the surface attachment of cocatalyst materials. Impurity dopants are not susceptible to photo-bleaching or degradation and judicious selection of cocatalyst materials can lead to robust all-inorganic heteronanocrystal photocatalysts: whereas, the use of molecular dye …

The Influence Of Fermentation Duration And Secondary Fermentation Conditions On The Bioactive Compound Profile Of Kombucha, Jordan Vereen

Honors Theses

Kombucha is a fermented sweet tea produced using a symbiotic culture of bacteria and yeast (SCOBY) and has gained widespread popularity due to its proposed health benefits. Kombucha has been studied to understand these advantages in cardiovascular support, improved metabolism, increased antioxidant effects, enhanced antimicrobial properties, and even potentially slowing the progression of certain diseases. Despite its increasing popularity, the way in which the specific bioactive compounds responsible for these effects and the fermentation conditions that influence their production remain unclear. The present study, conducted in collaboration with Dr. Budner, focuses on quantifying bioactive compounds in kombucha to better understand …

Friedel–Crafts Addition Of 3-Alkylated Indoles To Aldehydes: 2-Hydroxyalkylation Promoted By Trimethylsilyl Trifluoromethanesulfonate, Eric Zhou, Helen Xia, C. Wade Downey

Chemistry Faculty Publications

In the presence of trimethylsilyl trifluoromethanesulfonate (TMSOTf) and 2,6-lutidine, 3-alkylated indoles undergo Friedel–Crafts silyloxyalkylation when treated with nonenolizable aldehydes. The reaction is general across a wide range of aromatic aldehydes and tolerates a variety of N-alkylated indoles. Deprotection of the silylated product occurs under standard conditions, and in certain cases the initial TMS-protected product can be isolated in high yield.

Emaldi Ms And Oligonucleotide Analysis, Manoj Perera, Yipeng Yin, Reed Arneson, Fakhira Razzaq, Rishabh Awasthi, William Wittstock, Yinan Yuan, Shiyue Fang

Michigan Tech Publications

Enhanced matrix assisted laser desorption ionization mass spectrometry (eMALDI MS) refers to MALDI MS in which the efficacy of desorption and ionization is enhanced by heat, volatile species, or both, generated from chemical decomposition of additives in the sample of analyte under MALDI conditions. MALDI MS has been widely used for oligonucleotide (ON) analysis. However, two challenges, limited ability to analyze long ONs and low tolerance to trace salts, significantly restrict its applications. We recently proposed the ion pair thermal model for the gas phase ion formation mechanism of MALDI MS. This model predicts an exponential increase in ion yield …

Synthesis Of A Halogenated Glyoxime For Cobalt Deposition Suppression, Liam S. Allen

Honors Theses

Dr. Qiang Huang at the University of Alabama is a chemical engineering professor and works on the electrodeposition of metals to create circuitry. During this process suppressive molecules may be added to control help the process. This project focuses on synthesizing an alpha-halogenated glyoxime to test whether the compound is a more effective suppressant in comparison to regular glyoximes. More specifically the target chemical is called bromo-dimethylglyoxime which is created in a two-stage reaction. The starting material, diacetyl monoxime, is brominated at the alpha carbon position. The product of this reaction, officially called bromodimethylglyoxalmonoxime, is then reacted with hydroxylammonium chloride …

Explicit Hydration Of The Beryllium Trifluoride Anion With One To Three Water Molecules: Bef3–(H2o)N=1–3, Kayleigh R. Autry, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

This work investigates the micro hydration of the beryllium trifluoride anion (BeF₃^–) with up to three water molecules (BeF₃^–(H₂O)_n where n = 1–3). Full geometry optimizations and harmonic vibrational frequencies were computed on various BeF₃^–(H₂O)_n stationary points using density functional theory methods (B3LYP-D3BJ, B3LYP, ωB97XD, and M06-2X) as well as the CCSD(T) and MP2 ab initio methods with a triple-ζ correlation-consistent basis set augmented with diffuse functions on all non-hydrogen atoms (haTZ). One BeF₃^–(H₂O)₁, five BeF₃^{– …}

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Functionalized Nanodiamonds As Binding Platforms For Single-Stranded Dna, Mallory A. Chapman

Honors Theses

Nanodiamonds (NDs) offer a promising platform for biomolecular applications due to their stability, biocompatibility, and three-dimensional structure. This study focused on developing a nanodiamond–DNA complex in which streptavidin-functionalized NDs would form a protective shell around biotinylated single-stranded DNA (ssDNA), creating a core–shell system like an “M&M” candy with DNA at the center and a protective coating on the outside. DNA has many uses in nanotechnology, including DNA origami, nanomachines, and drug delivery systems, but its degradation limits its practical use, making protective strategies essential.

ND–DNA conjugates were prepared using biotin–streptavidin interactions and analyzed using gel electrophoresis. Initial separation on agarose …

Research Instrumentation Center (Ric), Ryan Hilger, Purdue University Office Of Research

University Research Core Facility Boilerplate Descriptions

No abstract provided.

Predicting And Decoding Allosteric Binding Sites Using Protein Language Models And Structure-Based Machine Learning: An Energy Landscape-Guided Explainable Ai Framework, Kamila Riedlová, Vít Skrhák, William G. Gatlin, Max Ludwick, Lucas Turano, Marian Novotný, David Hoksza, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

Computational prediction of allosteric binding sites in protein structures remains a persistent challenge, as these regulatory pockets evade detection by both sequence-based and structure-based algorithms. Both computational and physical origins of this predictive asymmetry remain insufficiently understood. In this study, we systematically examine the determinants of binding site predictability using a dual framework that integrates a fine-tuned protein language model and the structure-based method P2Rank as complementary tools probing a diverse data set of 453 human kinases, together with a physics-based interpretability layer derived from energy landscape frustration analysis. Both predictors exhibit a sharp and reproducible dichotomy on protein kinases, …

Asymmetric Synthesis Of Borylated Amines Via Rhodium Catalyzed Hydroboration Of Allylamine Derivatives: Surprising Role Of Counterions And Accelerators, Rukshani Wickrama Arachchilage

Dissertations and Doctoral Documents, University of Nebraska-Lincoln, 2023–

The Catalytic Asymmetric Hydroboration (CAHB) reaction is a valuable method for synthesizing chiral organoboron compounds. Nevertheless, key mechanistic details, including catalyst activation, ligand effects, and rate-determining steps, are difficult to generalize and remain not fully understood. Building on previous research from the Takacs group, this work explores acyclic N-acyl allylamines as substrates in rhodium-catalyzed hydroboration and investigates the formation of active catalysts from various rhodium precursors, the role of counterions (e.g. BF₄, BArF-), ligand-to-metal ratios, and the impact of external fluoride additives (e.g. TBAT). Hydroboration of acyclic N-acyl allylamines achieves up to 90% yield and 99 : 1 …

Herbularyo (Folk Healer): An Herbal Medicine Card Game, Maryjane T. Magsino, Inah Marie Q. Rivera, Armando M. Guidote, Genejane M. Adarlo

Chemistry Faculty Publications

Herbularyo, a card game teaching about herbal plants (HPs), was created and evaluated as a viable educational card game based on Tuomisto and Aksela’s criteria. A quasi-experiment was performed on 81 Grade 8 students from a private high school and 50 Grade 11 from a public high school. Independent t-test revealed that the control group (CG) and experimental group (EG) (p=0.386), and EG1 (played ≤5) and EG2 (played >5) (p=0.681) are not comparable with each other. Paired t-test showed EG performed better (p=0.001) than CG (p=0.901) whereas ANCOVA showed that playing Herbularyo improved students’ information retention (p=0.006). EG1 and EG2 …

Tissue-Specific Heavy Metal Accumulation And Sediment–Mangrove Dynamics In Port Everglades, Florida, Dimitrios Giarikos, Amy Hirons, Jason Gershman, Sophie Welch

SECLER Data

Coastal wetlands near industrialized waterways face increasing heavy metal contamination, yet the role of mangroves as biogeochemical buffers remains poorly understood. This study quantified 16 heavy metals in sediments and red mangrove (Rhizophora mangle) tissues (roots, branches, and leaves) across four sites near Port Everglades, Florida, examining tissue-specific partitioning, contamination patterns, and sediment-to-plant transfer. The South Turning Basin (STB) was the principal contamination hotspot, with geometric mean (GM) concentrations of arsenic (As; 27.8 µg/g) and zinc (Zn; 203 µg/g) exceeding threshold effect levels, while Cu exceeded its probable effect level (PEL; 193 µg/g). Mercury (Hg) exceeded its PEL …

Chemometric Analysis Of Dissolved Organic Matter Using Fluorescence, Dani Fellner, Ken Overway

Honors Projects

Univariate spectroscopic techniques have been utilized to measure dissolved organic matter (DOM), but challenges arise in the separation and characterization due to similarities in chemical structures and spectral overlap. Multivariate techniques utilize a combination of known analytes with their unique excitation and emission spectra from fluorescence measurements to quantify amount of each analyte present in the mixture using parallel factor analysis. Tryptophan, tyrosine, and phenylalanine are common amino acids found in environmental samples and can be quantified due to their intrinsic fluorescence qualities. These amino acids can be utilized to estimate the amount of DOM in a sample since proteins …

Limit Of Detection Variations In Polyphenol Mixtures Using Parafac-Feem Spectroscopy, Ken Overway, Brockton Zorn

Honors Projects

Polyphenols are chemical compounds commonly found in food products like olive oil and red wine. Research suggests that their presence in such foods conveys positive cardiovascular and cognitive health benefits. This group of compounds is often difficult to quantify in such samples due to an overlap in the chemical signals and the presence of interferences, such as coloring, found naturally in the food. Use of 3D Fluorescence Excitation Emission Matrix (EEM) measurements combined with pH sensitivity could establish a method in which polyphenols are identified more easily in mixtures. Binary and ternary mixtures of polyphenols were analyzed without the additional …