Physical Sciences and Mathematics Commons^™

Complementary Design Of Optical And Photochemical Systems, Joshua Plank

Chemistry Theses and Dissertations

The ability to manipulate chemical systems has been prized through history as the bridge between the macroscopic and microscopic worlds. As an example, the camera obscura has arguably existed since the earliest days of humanity; however, it was the discovery of early silver halide chemistry that lead to the ability to fix these images into the earliest photographs. In modern photolithography employed in electronics manufacturing, the primary resolution limits arise not from the chemistry of the molecules involved, but from the limits of the systems used to project light. Thus, as much as photochemistry advances, optical imaging and projection techniques …

Quantum Chemical Methods And Multiscale Modeling In Computer-Aided Drug Design, Hunter W. La Force

Chemistry Theses and Dissertations

Computer-Aided Drug Design (CADD) leverages a diverse toolkit of computational methods to accelerate the discovery and development of novel therapeutics. Among these, quantum chemical calculations provide unparalleled accuracy in understanding molecular interactions, albeit at a higher computational cost. This accuracy is crucial for identifying and quantifying fundamental interactions that dictate drug efficacy and selectivity, as exemplified by our investigation of ruthenium polypyridyl complexes. These metal-based compounds are model systems for studying covalent coordination bonds between ruthenium and its ligands and noncovalent interactions with DNA and protein targets. Local Mode Vibrational Theory emerges as a powerful lens within this framework, enabling …

Modeling Molten Lithium Carbonate As Pollutant Absorbing Agent, Lucian G. Forestieri

Student Summer Scholars Manuscripts

Coal burning generates gaseous pollutants that are toxic to local environments and human health, namely hydrochloric acid and sulfur dioxide ( HCl and SO₂). Current methods for capturing these pollutants are flue gas desulfurization, which utilize solid or water- dissolved carbonates. This method, however, is inefficient mainly due to the product salts blocking further reactions. Molten carbonates may be a more efficient alternative. Experimental work cannot observe these reaction mechanisms, and the small number of current computational models do not match experimental properties. This work aims to develop a computational model of gaseous HCl scattering off the surface …

Phosphomimetic Substitution Of Serine Residue Ser260 With Aspartate Suggests Regulation Of Activity Of Human Cytosolic Malate Dehydrogenase By Phosphorylation, Charles Pelagalli '25, Luke Tischio, Kathleen Cornely

Chemistry & Biochemistry Faculty Publications

Human cytosolic malate dehydrogenase (MDH1) is a key enzyme involved in the malate-aspartate shuttle of eukaryotic cells, and which catalyzes the reaction of oxaloacetate to malate. As MDH1 is responsible for maintaining redox homeostasis by regeneration of NAD+ for glycolysis, its regulation is of particular interest in pharmaceutical applications, specifically in treating cancer cells that proliferate quickly and hence rely greatly on glycolysis. While the regulation of MDH1 by the phosphorylation of key residues has been previously documented, work still remains in identifying the specific residues involved in regulation of the enzyme by phosphorylation. In this study, we used …

Impact Of Unconventional Gas Extraction On Tributaries Of Tenmile Creek, Greene County, Pennsylvania: A 12-Year Perspective, Christian L. Beall

Electronic Theses and Dissertations

Much of southwestern Pennsylvania has been central to a rapid increase in development for unconventional natural gas extraction in the past two decades. The continued monitoring of streams over their lifetime as extraction sites is pivotal to understanding the effects of fracking on local waterways and their ability to provide for wildlife and human use. Here, using multiple indices of biotic integrity (IBI), I perform analyses of fish and macroinvertebrate communities as well as water chemistry on two streams, Bates Fork (with shale wells) and Fonner Run (without), as part of a follow-up to work performed there from 2010-2012. Fish …

Expanding The Toolbox For Supramolecular Chemistry: Probing Host–Guest Interactions And Binding With In Situ Ftir Spectroscopy, Shiva Moaven, Douglas A. Vander Griend, Darren W. Johnson, Michael D. Pluth

University Faculty Publications and Creative Works

Association constant (Ka) measurements provide fundamental information on host–guest interactions in supramolecular chemistry and other areas of science. Here we report the use of in situ FTIR spectroscopy to measure the Ka values across three classes of host–guest complexes that involve hydrogen bonding and halogen bonding. This approach can be performed with minimal sample preparation, does not require deuterated solvents, can measure association based on changes in host or guest vibrations, and benefits from a much shorter timescale than NMR spectroscopy. Due to its fast timescale, FTIR spectroscopy also provides details on host/guest conformational changes, such as the presence of …

From Clusters To Frameworks: Synthesis, Engineering, And Application Of Sub-2-Nanometer Nanoclusters And Microporous Covalent Organic Frameworks, Melika E Kenari

Chemistry Theses and Dissertations

In this dissertation, we have investigated the complex interplay of atomic composition, structural modifications in covalent organic frameworks (COFs), and atomic-level designs in bimetallic chiral nanoclusters (NCs). By synthesizing COFs and bimetallic NCs, we elucidated how these elements govern their exceptional catalytic, optical, and electronic properties. Our work demonstrates that precise atomic adjustments, tailored pore engineering in COFs, and the strategic use of chiral ligands in NCs enable fine-tuned reactivity and stability. These advancements were applied to enhance photocatalytic performance, optimize iodine adsorption, and facilitate asymmetric A3 coupling reactions, laying a robust foundation for practical applications and future innovations in …

Exploring The Role Of Azoreductase Enzymes In Drug Metabolism: Implications For Personalized Medicine, Najoude Claude, Robert Ghergurovich

Chemistry & Biochemistry Student Scholarship

Najoude Claude ’26, Biology major

Robert Ghergurovich ’26, Biochemistry major

Faculty mentor: Dr. Tyler Stack, Chemistry and Biochemistry

The gut microbiome hosts trillions of microorganisms that metabolize xenobiotics such as drugs and food dyes. Individual differences lead to variable drug metabolism. We studied two azoreductases: E. coli’s P41407 and Alistipes sp. CHKCL003’s A0A143XFE8. Enzyme P41407 acted on methyl red and ethyl red, while A0A143XFE8 acted on these and also on phenol blue, HMND, and sunset yellow. We propose these enzymes function as quinone reductases, requiring a quinone-like intermediate. Three synthesized compounds confirmed similar kinetics. In conclusion, these insights significantly advance …

Discovery, Purification And Annotation Of Four Novel Mycobacteriophages In New England, Mason Krawczynski

Chemistry & Biochemistry Student Scholarship

Mason Krawczynski ’26, Biology and Psychology major

Faculty mentor: Dr. Kathleen Cornely, Chemistry and Biochemistry

Mycobacteriophages are viruses that infect bacteria of the Mycobacterium genus. Several thousand mycobacteriophages have been discovered, isolated, and characterized to advance the current understanding of their genomic diversity. The mycobacterium phage selection proves valuable, as they have a broad host range and potential for therapeutic application to treat pathogenic and antibiotic-resistant mycobacteria, such as Mycobacterium tuberculosis, the causative agent of tuberculosis infection. Kraw was isolated from a soil sample collected in Oaks Bluff, Massachusetts, on the island of Martha’s Vineyard in July 2023. FairyPath, Calvinny, …

Tools For Harnessing Atropisomerism In 1-Aryl-Β-Carbolines, Cristina Díaz, Malaquias Loiza, Josef Crenshaw, Brian Ladino, Elizabeth Perda, Alma Martinez, Joseph Mazzucca, John Stathoulopoulos

Chemistry & Biochemistry Student Scholarship

Cristina Díaz ’25, Chemistry major

Malaquias Loiza ’26, Biochemistry major

Josef Crenshaw ’28, Biochemistry major

Brian Ladino ’28, Biochemistry major

Elizabeth Perda ’26, Biochemistry major

Alma Martinez ’26, Biochemistry major

Joseph Mazzucca ’25, Biochemistry major

John Stathoulopoulos ’26, Chemistry major

Faculty mentor: Dr. Seann Mulcahy, Chemistry and Biochemistry

Axially chiral molecules with high barriers to rotation are becoming increasingly more prominent in drug discovery, chemical biology, and materials science. We have shown that 1-aryl-β-carbolines exhibit high configurationally stability, with barriers to rotation greater than 30 kcal/mol and have recently disclosed an asymmetric synthesis of these molecules. In this presentation, we …

Discovery, Purification And Annotation Of A Novel Mycobacteriophage Discovered On The Providence College Campus, Jenna Greene

Chemistry & Biochemistry Student Scholarship

Jenna Greene ’26, Biochemistry major

Faculty mentor: Dr. Kathleen Cornely, Chemistry and Biochemistry

Bacteriophages—viruses that infect bacteria—offer a promising alternative to antibiotics in the face of rising antibiotic resistance. In this project, I isolated a novel phage from a soil sample collected in front of Raymond Dining Hall at Providence College. Using Mycobacterium smegmatis as the host, the sample underwent multiple rounds of purification until a single phage, named GMonster (a nod to my family nickname, “Greene Monster”), was isolated. GMonster was submitted to the PhagesDB database and confirmed through sequencing to belong to the A1 cluster—the first of its …

Exploring An Electron-Rich Iron Tricarbonyl Complex Containing An Α-Diimine Ligand, Joseph Maher

Chemistry & Biochemistry Student Scholarship

Joseph Maher ’25, Chemistry major

Faculty mentor: Dr. Maria Carroll, Chemistry and Biochemistry

The combustion of fossil fuels increases atmospheric CO2, making hydrogen a promising cleaner energy alternative. Pt has been able to facilitate this reaction efficiently, however, it is expensive and scarce. Fe has shown promise in facilitating 2-electron transfers when bound to redox-active ligands. Reacting the redox-active CyDABMe with benzylidene acetone iron tricarbonyl (bdaFe(CO)3) forms Fe[CyDABMe](CO)3, with vCO values ~10 cm-1 lower than FeArDABMe(CO)3, indicating increased electron density. The reduction potential of CyDABMe was probed using Zn[CyDABMe]Cl2, showing a reduction at 200 mV more negative than Zn[ArDABMe]Cl2. X-ray …

Heteroleptic Self-Assembly Of Platinum Metallocycles Based On Naphthalene-Diimide And Aromatic Dicarboxylate, Erendra Manandhar

Presentations - 2025

A core-substituted naphthalene-diimide, functionalized with pyridinyl phenyl and octyl groups, was synthesized via Suzuki coupling and self-assembled with Pt(II) and Pd(II) phosphane triflates. The resulting triangular metallocycle structures were characterized by various methods, showing solvent-dependent UV-Vis absorption and fluorescence, and self-assembled into nanostructures.

Advanced Mathematical And Computational Methods In Quantum Chemistry, Chao Yin

Chemistry Theses and Dissertations

Wave-function based ab initio calculation methods have been gaining significant atten- tion from chemists due to their ability to provide insights into experimental results. However, their application to large systems is limited by the considerable computational cost involved, especially when dealing with high-dimensional tensors inherent to these calculations. To address these challenges, two primary strategies have been explored in this study. First, advancements in hardware architecture and algorithmic development. Graphics Processing Units (GPUs) have facilitated parallel computation, leading to a significant acceleration of these calculations. In this work, we propose a method for evaluating two-electron repulsion integrals (ERIs)—a key component …

Teaching And Normalizing Digital Accessibility For Students In The Chemical Sciences, Stefano C G Biagini

Journal of Science Education for Students with Disabilities

Digital accessibility is the inclusive practice of ensuring that all people can equally access digital information. However, this good practice has yet to be fully embraced by practitioners and educators in the chemical sciences. This article will describe and explain the key requirements of digital accessibility and how they apply to educators in the chemical sciences, with the emphasis on supporting visually impaired students; it will illustrate a case study of training students in adopting digital accessibility good practices in order to enable a culture change of greater inclusivity for the next generation; and finally illustrate low cost laboratory adaptations …

The Chemical Nature Of Colors, Bryant Corbin, Bryant Corbin

Longwood Senior Thesis Proposal

No abstract provided.

One Peak, Two Peaks: On The Effects Of Enhanced Evaporation In An Ammonium Sulfate And Succinic Acid Aerosol System, Julia Reynolds

Honors Theses

Aerosols, defined as suspensions of liquid or solid particles in a gaseous medium, are ubiquitous in both indoor and outdoor environments. They have significant impacts ranging from public health concerns to climate dynamics. In laboratory settings, aerosols are most often generated through a technique known as atomization. The atomization or nebulization is from dilute, aqueous solutions of various chemical compositions. This process typically produces a unimodal, lognormal particle size distribution with exceedingly rare exceptions. Colleagues in a different laboratory (Dr. Freedman’s Group at Pennsylvania State University), however, mentioned they observed a bimodal size distribution, a distribution with more than one …

The Importance Of Atomic Charges For Predicting Site-Selective Ir-, Ru-, And Rh-Catalyzed C-H Borylations, Shannon M. Stephens, Kyle M. Lambert

Chemistry & Biochemistry Faculty Publications

A supervised machine learning model has been developed that allows for the prediction of site selectivity in late-stage C-H borylations. Model development was accomplished using literature data for the site-selective (≥95%) C-H borylation of 189 unique arene, heteroarene, and aliphatic substrates that feature a total of 971 possible sp² or sp³ C-H borylation sites. The reported experimental data was supplemented with additional chemoinformatic descriptors, computed atomic charges at the C-H borylation sites, and data from parameterization of catalytically active tris-boryl complexes resulting from the combination of seven different Ir-, Ru-, and Rh-based precatalysts with eight different ligands. Of the over …

Moderate Heating Renders 7.8-Million-Year-Old Sedimentary Organic Matter Bioavailable, Shuchai Gan, Verena B. Heuer, Frauke Schmidt, Lars Wormer, Faming Wang, Rishi R. Adhikari, Patrick Hatcher, Ann Pearson, Kai-Uwe Hinrichs

Chemistry & Biochemistry Faculty Publications

Marine sediments are a large reservoir of recalcitrant organic matter and host microbes at subsurface depths exceeding 2.4 kilometers and temperatures up to 120°C, yet the mechanisms supplying bioavailable substrates remain unclear. Here, we investigated 7.8-million-year-old sediment from IODP Site C0012 off the Nankai Trough, Japan, through incubations at 20°, 35°, 55°, and 85°C to simulate burial temperatures. Using 3D fluorescence spectroscopy and ultrahigh-resolution mass spectrometry, we tracked changes in dissolved organic matter (DOM). At 35°C, humic-like DOM was released alongside metal ions, exhibiting low bioavailability. At 55°C, abiotic decomposition of humic compounds generated smaller, more bioavailable DOM, promoting fermentation. …

Calculation Of Proton Transmembrane-Electrostatic Interaction Force And Elucidation Of The Water Droplet Experiment With A Transient Protonic Front, James Weifu Lee

Chemistry & Biochemistry Faculty Publications

The “transmembrane-electrostatically localized proton(s)/cation(s) charge(s) (TELC(s), also known as TELP(s)) model” may serve as a theoretical framework to explain protonic cell energetics including both delocalized and localized protonic couplings. TELCs are held by their corresponding transmembrane-electrostatically localized hydroxides anions (TELAs) across the membrane through mutual transmembrane-electrostatic attractive force, which is now calculated to be in the range from 1.96 × 10⁻¹¹ to 2.28 × 10⁻¹¹ newtons (N) across a 2.5 nm thick membrane in a range of transmembrane potential from 10 to 200 mV. At a moderate transmembrane potential (100 mV), the protonic transmembrane attractive force is now calculated to …

Development Of Fast And Comprehensive Approaches For Gunshot Residue Interpretation Using Ambient Ionization, Mass Spectrometry, And Microparticle Sampling Studies, Thomas Dimmey Ledergerber

Graduate Theses, Dissertations, and Problem Reports (ETD)

The information derived from the forensic examination of gunshot residue (GSR) can be critical during the investigative and trial stages in the criminal justice system. However, the complexity of the GSR deposition, transfer, and persistence mechanisms calls for meticulous handling and identification processes. Novel advances in evidence interpretation and analysis via instrumental methods are current areas of growing interest that must be pushed along the chain from research to practice in a timely manner. Therefore, this research focuses on developing both rapid and comprehensive methods for detecting gunshot residue evidence and effectively communicating its significance to the investigators or trier …

Subterranean Medicinal Bottles Are Treasures That Reveal The Growth Of Lincoln's Early Drug Stores, Mark Griep, June Weber, Erik Schulz, Effie Athanassopoulos

Department of Anthropology: Faculty Publications

Archeologists unearthed medicine bottles embossed with the names of nine early Lincoln (Nebraska) drug stores, giving insight into the rapid growth of pharmacies and health care from the 1880s up to the Pure Food and Drug Act of 1906.

Making And Breaking Bonds: Studying Intrinsic Chemistry In The Gas-Phase, Luke Metzler

Electronic Theses and Dissertations

The nature of chemical interactions can be difficult to ascertain in the condensed phase; chemistry can be observed, but with the plethora of variables such as solvation, mixes of counter-ions, and complex equilibria, the true intrinsic chemical properties of a given chemical species may be obfuscated. By conducting research in the gas-phase, many of these variables can be reduced, if not eliminated entirely, which can allow for the careful observation of the true physical phenomena driving chemical reactivity.

The research presented herein focuses on the use of ion-trapping (specifically in a linear ion trap) as a method for unveiling the …

Knowledge Management Of Historical Data: Ontology Development For Chemical Reactions, Quynh D. Tran, Alexander Harding Bradley, Balashanmuga Priyan Rajamohan, Jonathan E. Gordon, Van D. Tran, Kiefer Lin, Erika I. Barcelos, Laura S. Bruckman, Roger H. French

Researchers, Instructors, & Staff Scholarship

Knowledge management of the literature and historical data is critical to accelerated drug and materials discovery. Currently, literature knowledge is scattered in journal articles in various formats: diagrams, texts, plots, etc. Historical data from past experiments are saved in a number of local computers under confusing folder structures with ambiguous file names. To manage and organize historical data and knowledge, our group (SDLE) at CWRU follows FAIR (Findable, Accessible, Interoperable, Reusable) principles, which outline the best practices for data stewardship and data provenance, and ontology, a formal representation of terms and concepts and their relationships, as a tool to improve …

I. Degradable Polymers And Networks Based On Furan-Maleimide Diels-Alder Reactions Of Silyl Ether Derivatives And Maleimides, And Ii. The Michael Addition Of Amines To 1,3,5-Triacryloylhexahydro-1,3,5-Triazine (Tat) As A Synthetic Route To Novel Chelating Agents, Reyad Alkhazalah

Chemistry Theses and Dissertations

Degradable Polymers and Networks Based on Furan-Maleimide Diels-Alder Reactions of Silyl Ether Derivatives and Maleimides. I.

I. Part 1. Two groups of silyl ether monomers, A and B, were synthesized, each containing four different monomers. The monomers of group A were obtained by reacting furfuryl alcohol with four dichlorosilanes with varying siloxane spacers. The monomers of group B were obtained by reacting n-(2-hydroxyethyl)maleimide (HEMI-1c) with the same four dichlorosilanes. Each monomer from group A was individually reacted with each monomer from group B via a Diels-Alder reaction to produce a series of sixteen degradable linear polymers with a variety …

Unraveling Wetland Ecology: The Effect Of Abiotic Heterogeneity And Habitat Size On Wetland Plant Diversity In The Piedmont, Gregory T. Gilmore

All Theses

Ecosystems around the world are seeing an unprecedented decline in biodiversity. However, to better prevent this decline we cannot only understand the drivers of biodiversity loss, but also the factors that support diversity. Traditional ecological hypotheses such as the Habitat Heterogeneity Hypothesis (HHH) and the Theory of Island Biogeography (TIB) have provided frameworks for understanding biodiversity drivers. However, recent research suggests a more nuanced relationship between heterogeneity, habitat size, and diversity than previously thought. This study looks to bridge existing research gaps by examining the ecologically and conservational important habitat of wetlands. Specifically, the study focuses on the plant diversity …

The Chemistry Of Heavy Elements: Probing Relativistic Chemical Bonding, Barbara Maria Teixeira Costa Peluzo

Chemistry Theses and Dissertations

The bottommost part of the periodic table has a unique chemistry, where the high velocities of the inner-shell electrons prevent their description by the usual Schrödinger equation. The resulting so-called relativistic effects have numerous chemical implications, on both macro and microscale, ranging from physical properties to reactivity. However, experimental probes on these intriguing atoms are limited by their natural availability and, more importantly, the danger associated with their radioactivity. Quantum chemical calculations, on the other hand, face the challenge of far more complex algebra, which demands substantial computational resources. Relativistic Hamiltonians, which act over all electrons in the system, are …

Targeting Persistence: Improving Success Of Stem Students, Teresa J. Bixby, Alec Werner

Chemistry Department Faculty Conferences

Half of STEM majors leave their program without earning a degree. Many of those who leave do so within their first two years of study. A series of exploratory investigations of the mindset, identity, and sense of community of undergraduate students were completed. Differences in mindset were found between underclassmen and upperclassmen, where upperclassmen tended towards growth mindset traits and often described undergoing a shift from fixed to growth mindset during their undergraduate career. Participation in undergraduate research was found to be a driving factor of persistence with numerous benefits, most significantly STEM identity development and sense of community.

Turning Trash Into Treasure: Using Old Optical Spectrometers As Learning Tools In Instrumental Analysis, Ken Overway

Chemistry Faculty Scholarship

Chemical instrumentation is complex and expensive. When an instrument becomes nonfunctional, its pedagogical value remains despite its inability to make measurements. This work presents a laboratory experiment which gives new purpose to old optical spectrometers while building knowledge and confidence of students in their understanding of chemical instrumentation. Students are given a guided tour of spectroscopic instruments, starting from the simplest, and are asked to identify components and draw the optical path of each instrument. Allowing students to look inside of decommissioned instruments gives students a chance to see the differences and similarities of optical spectrometers while reinforcing the form …

General Chemistry Ii: Chem 2134, Subha Pratihar

ATU Faculty OER Books and Materials

No abstract provided.