Chemistry Commons^™

Connections Between Mathematics And Chemistry: An Interdisciplinary Undergraduate Curricular Initiative, George Ashline, Bret Findley

Journal of Mathematics and Science: Collaborative Explorations

In this article, we describe an undergraduate curricular initiative involving mathematics and chemistry faculty and students. Supported by a grant from the National Science Foundation Scholarships in Science, Technology, Engineering, and Mathematics Program, a program designed to encourage the study of and connections between quantitative fields and life sciences, this interdisciplinary collaboration features undergraduate student research and involves the development of curricular connections between mathematics and chemistry. Through this initiative, we have created activities for calculus courses featuring chemistry applications as well as activities for chemistry courses showcasing mathematical concepts. After the implementation of these curricular enhancements, we gathered student …

Nanostructured Cathode Catalysts For Aem Electrolysis: From Catalyst Design To Degradation And Hydrogen Dynamics, Yamini Kumaran

Electronic Theses & Dissertations (2024 - present)

Anion exchange membrane water electrolysis (AEMWE) presents a promising pathway toward cost-effective and sustainable hydrogen production by integrating the chemical robustness of alkaline systems with the compact, zero-gap design of proton exchange membrane electrolyzers. However, the widespread implementation of AEMWE is limited by the availability of highly active and durable platinum-group-metal (PGM)-free catalysts and by an incomplete understanding of their degradation behavior under realistic operating conditions.

This dissertation focuses on the development, characterization, and mechanistic investigation of nanostructured MoNi₄–MoO₂-based electrodes for efficient and stable hydrogen generation under alkaline and membrane-integrated environments. MoNi₄–MoO₂ nanorods …

Additional Information For Fully Anharmonic Ir Spectra Of Neutral Polycyclic Aromatic Hydrocarbons With Up To 38 Carbons, Nolan J. H. White, Vincent J. Esposito, Christiaan Boersma, Louis J. Allamandola, Jesse D. Bregman, Alexandros Maragkoudakis, Pasquale Temi, Ryan C. Fortenberry

Faculty and Student Publications

Interstellar aromatic infrared band (AIB) spectra are showing strong agreement with presently-computed, anharmonic spectra for various types of polycyclic aromatic hydrocarbons (PAH) determined using a novel semi-empirical quantum chemical method. Since the AIB spectrum is a blend of emission spectra from a vast number of different PAHs, likely with an array of different molecular structures, the spectra for a sample set of 31 PAHs ranging in size from naphthalene (C$_{10}$H$_8$) up to circumbiphenyl (C$_{38}$H$_{16}$) are combined giving consideration to almost all PAH structural motifs. The computed, numerical quartic force fields coupled to second-order vibrational perturbation theory clearly confirm that PAH …

31p Solution Nmr Investigation Of Abasic Dna, Clarissa R. Krimmel

Graduate Theses/Dissertations

Base excision repair (BER) mechanisms fix single base lesions in DNA, such as T:G mismatches. During the base excision repair mechanism, an abasic site (AP site) is formed as an intermediate. AP sites are unstable and highly mutagenic; they can stop DNA replication. This research investigates how the conformational properties of abasic sites in DNA affect the binding recognition of enzymes involved in DNA repair mechanisms, including BER. Three different abasic sequences are being analyzed for this research project. A second project looks at the effects of a naturally occurring purine derivative, hypoxanthine, on the DNA backbone. These hypoxanthine lesions …

A Geospatial Assessment Of Groundwater Salinization In A Multi-Aquifer System: Durango, Mexico, Juan Lopez-Sierra

Graduate Theses/Dissertations

Groundwater salinization poses a critical environmental concern for water resource sustainability in arid and semi-arid regions. This study evaluates spatial and temporal patterns of groundwater salinity across the state of Durango, Mexico, using total dissolved solids (TDS), sodium adsorption ratio (SAR), as salinity indicators and nitrate-nitrogen (NO₃–N) as an anthropogenic indicator. Groundwater quality data were obtained from (CONAGUA), a Mexican water agency. To assess salinity variations with respect to time, while minimizing interannual sampling bias, two multi-year sampling periods were selected: 2012-2013, and 2020-2021. Final datasets consisted of 122 wells for 2012–2013 and 131 wells for 2020–2021. The wells were …

A Dual-Emission Polymer-Dots/Gold-Nanoclusters Nanohybrid For Ratiometric Fluorescence Detection Of Hg²⁺, Sha Wu

Dissertations and Theses

Heavy metals, such as Hg, Cd, Pb, and Cr, become a serious environmental problem because they are highly toxic, bioaccumulation, and long-term persistence, required a high sensitivity and selectivity detection method. Although laboratory testing instruments, such as inductively coupled plasma mass spectrometry, offer high sensitivity, their practical application is limited because they rely on large-scale equipment and complex sample pre-treatment processes. Single-emission fluorescence probes are simpler but can be affected by variations in probe concentration, excitation intensity, and measurement conditions. In this study, a dual-emission nanohybrid that consists of poly(9,9-di-n-hexylfluorenyl-2,7-diyl) (PDHF) and bovine serum albumin (BSA), termed as PDHF-Pdots/BSA-AuNCs nanohybrid, …

Superelectrophile Promoted Synthesis Of Heterospirocycles, Mariam A. Adegbenro

Graduate Research Theses & Dissertations

Spirocycles are important scaffolds with a wide range of applications in material science as well as in medicine. The introduction of a heteroatom into the spirocyclic framework can improve its electronic, photophysical, and structural properties. Various reports have been published on the incorporation of atoms other than carbon into the spirocycle. The work outlined in this dissertation involves the development of synthetic methodologies for the synthesis of hetero-spirocycles via superacid-promoted cyclization reactions. These concepts are summarized in Chapter 1.

Chapter 2: Aromatic imines were prepared from 9-fluorenone and azafluorenones, and these substrates were reacted in the Brønsted superacid, triflic acid, …

Supramolecular Self-Assemblies Of Ru( Ii ) Phototherapeutics: Biological Activity Of Micro- And Nano-Particles Acting As Reservoirs, Jérôme Laisney, Sarah M. Kriger, Dmytro Havrylyuk, Jason M. Unrine, David K. Heidary, Edith C. Glazer

Chemistry Faculty Publications

Ruthenium( II) coordination complexes have many appealing properties as prodrugs, but can suffer from poor aqueous solubility and short circulation times, drastically decreasing efficiency in vivo. Nanoformulations using a variety of carriers, such as inclusion in polymers/lipids or adsorption on inorganic nanoparticles have been applied to overcome this limitation, but unfortunately, these approaches raise additional concerns regarding the fate of the carriers, with potential long-term toxicity and accumulation in vital organs. Here, we present an alternative delivery strategy with formation of pure and polymer-supported supramolecular self-assemblies of Ru(II) complexes acting as ‘‘reservoirs’’. A facile preparation of size-controlled particles was achieved …

Characterization And Antimicrobial Activity Of Lignin-Derived Compounds In Ground Hurd Tissue Of Cannabis Sativa L. (Hemp) Cultivars, Jourdan E. Lakes, Anjam Sadik, Robert C. Pearce, Barbara L. Knutson, Stephen E. Rankin, Bert C. Lynn, Michael D. Flythe

Chemistry Faculty Publications

Objectives: Characterize lignin-derived compounds from the hurd of 10 fiber/grain Cannabis sativa L. cultivars and investigate the antimicrobial activity of select compounds on the wasteful ruminant bacterium, Acetoanaerobium sticklandii SR.   Methods: Hurd was processed using an aqueous ethanol solvent system and analyzed via GC-MS to identify and characterize lignin derivatives. Antimicrobial activity of the hurd and three monomers was assessed using solid (hurd) and liquid medium (monomers) bioassays against SR.   Results: 27 compounds were identified, most as monomers but a few were dimers, ethylated derivatives, and organic acids. There were approximately equal G- and S-units with substantially fewer H-units. Several …

Enhanced Photostability Through Rapid Exciton Decay In Desymmetrized Cyclopentannulated Acenes With Strong Face-To-Face Pi Stacking, Chad D. Cruz, Karl J. Thorley, Zachary J. Knepp, Jared Wahlstrand, Gil M. Repa, John C. Stephenson, Sean Parkin, Lisa A. Fredin, John E. Anthony, Emily G. Bittle

Chemistry Faculty Publications

The photophysics of organic semiconductors impacts their efficiency in optoelectronic devices where exciton transitions, including singlet fission, intersystem crossing and the formation of charge transfer states influence the ability to convert between bright and dark states and to dissociate into free charges. Unfortunately, photodegradation and spurious signals often confound the results of optical studies, especially of important triplet states. Here four asymmetric cyclopentannulated acenes are synthesized and studied. This system represents an extreme in photophysics achieved via molecular design to fully quench the photoluminescence and bypass triplet formation allowing for comparative studies with other highly absorbing acenes. Rapid molecular exciton …

Development And Application Of Lc-Ms/Ms Methods For The Determination Of Environmental Contaminants, Mawuli Wilson-Cee Macdonald

Electronic Theses and Dissertations

Environmental contaminants such as neonicotinoids and bisphenols are increasingly detected at ultratrace concentrations in environmental and consumer matrices, necessitating sensitive and efficient analytical methodologies. This dissertation presents the development, validation, and application of liquid chromatography–tandem mass spectrometry (LC–MS/MS) methods coupled with simplified sample preparation techniques. In Chapter 2, a direct aqueous injection (DAI) LC–MS/MS method was developed for the analysis of five neonicotinoids in surface water, eliminating extensive sample preparation. The method demonstrated strong linearity (R² = 0.993–0.998), with limits of detection (LOD) ranging from 0.5 to 4 ng/L and lower limits of quantification (LLOQ) of 10–50 ng/L. Accuracy (80–120%) …

Utilizing Coal For Mesophase Pitch-Based Carbon Fiber Production: Precursors, Processes, And Progress, Christina M. Thompson

Theses and Dissertations--Chemistry

Graphitic materials possess unique properties due to the unique combination of layered crystalline structure and carbon’s low atomic weight. High performance carbon fiber is one such example, displaying exceptional strength-to-weight ratios, stiffness, and thermal and chemical resistance. These properties render high performance carbon fiber a critical structural reinforcement material in the manufacture of composites across various industries, such as for automotive and aerospace applications. However, balancing fiber performance with precursor and processing costs remains a challenge. As alternative carbonaceous feedstocks are explored, coal has gained interest for utilization in graphitic products as a relatively abundant and low-cost source of aromatic …

Elucidating The Impacts Of Non-Covalent Interactions In Organic Materials Through A Multiscale Computational Approach, Sashen A. Ruhunage

Theses and Dissertations--Chemistry

Noncovalent interactions (NCIs) in π-conjugated organic materials serve as tunable levers that influence molecular structure and intermolecular interactions in the condensed phase and, in turn, impact the electronic, optical, and mechanical properties of these materials. NCIs include attractive dispersion, electrostatic, and induction interactions, as well as repulsive exchange interactions. However, how to design materials with NCI considerations remains an open question across many fields. Here, we seek to provide an electronic and atomistic perspective on these interactions through multiscale simulations to aid materials design, processing, and performance optimization. In this study, we investigate NCIs and their effects across various systems …

Student Familiarity With The Periodic Table Of The Elements: Results From Cued-Recall And Eye-Tracking Assessments On Memory, Victor A. Okuo

Theses and Dissertations--Chemistry

Learning element symbol–name associations and the spatial organization of elements on the periodic table is a foundational step in learning chemistry, supporting later understanding of chemical formulas, equations, bonding, and stoichiometry. Although students often rely on memorization strategies to learn periodic table content, this task is challenging due to the large number of elements and the apparent ambiguity in matching some element symbols to their names.

This study explores students’ recall of element names when given element symbols as cues and their knowledge of element locations on the periodic table when given element names as cues. The study also examines …

Application Of Paper Spray Mass Spectrometry For Screening Acetylcholinesterase Inhibitors, Diksha Gautam

Graduate Research Theses & Dissertations

Paper spray mass spectrometry (PS-MS) is a novel ambient ionization method that allows chemical and biological samples to be rapidly analyzed with little preparation being required. In this paper, PS-MS was set up and streamlined as an acetylcholinesterase (AChE)-monitoring platform in addition to screening an existing and newly produced AChE-inhibitors. The detection of the substrate, acetylcholine (m/z 146), and the AChE catalysis product, choline (m/z 104) was performed without applying chromatographic separation or derivatization to the dried paper substrates. Assay conditions were optimized in a systematic way, to develop a robust MS-compatible enzymatic workflow.

Calibration curves for both, acetylcholine and …

The Deposition, Prevalence, And Persistence Of Gunshot Residue In Standard And Less Lethal Ammunition, Liliana Claire Barbosa

Graduate Theses, Dissertations, and Problem Reports (ETD)

During the discharge of a firearm, gunshot residue (GSR) is released and settles into nearby surfaces, leaving traces that can provide valuable information for forensic investigations. This study aims to improve understanding of the deposition, prevalence, and persistence of standard and less-lethal ammunition through an analytical framework that examines collection and analysis protocols, revealing connections among multiple traces for effective use in investigations and courtroom proceedings.

Research into the chemical residues of less lethal ammunition (LLA) is a critical frontier in shooting investigations. While standard leaded ammunition has over a century of established literature, the chemical fingerprints of LLA residues …

Exploring New Poly-Anion Based Materials For Lithium – Ion Battery Cathodes, Sutapa Bhattacharya

Doctoral Dissertations

The escalating global demand for sustainable energy storage solutions has driven intensive research into novel electrode materials. Polyanion-based cathode materials have emerged as promising candidates due to their structural stability, safety, and voltage tunability enabled by the inductive effect of polyanionic groups. This research explores the synthesis, crystal structure, and electrochemical performance of new polyanion-based cathode materials featuring vanadium, molybdenum, and iron within phosphate and selenite frameworks.

Novel selenite-based materials, such as LiFe(SeO₃)₂ and Li₀.₂₅V₂O₃(SeO₃)₂, were synthesized and characterized, revealing stable electrochemical cycling associated with Fe2+/Fe3+ and V⁴⁺/V⁵⁺ transitions. Additionally, a systematic investigation was conducted on molybdenum phosphate compounds, including …

Global Characterization Of Stratospheric Sulfate Aerosols By The Atmospheric Chemistry Experiment (Ace), Peter Bernath, Manish Bhusal, Michael Lecours, Chris Boone

Chemistry & Biochemistry Faculty Publications

Stratospheric sulfate aerosol (SSA) is an important part of the Earth's climate system. SSA climate impact is determined in part by particle composition, which has been measured from orbit. The weight percent of sulfuric acid in SSA has been determined from atmospheric infrared transmittance spectra recorded with the Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) in limb geometry using the Sun as a light source (solar occultation). The global average SSA composition varies from about 50 to 80 percent with lowest values during the Antarctic winter. Atmospheric extinction at a wavelength of 1 μm was included in the analysis to …

An Updated Infrared Solar Spectrum From Ace-Fts And A Ch Rovibrational Line List, Manish Bhusal, Peter F. Bernath, Léo Lavy, Chris D. Boone, Frank Hase

Chemistry & Biochemistry Faculty Publications

An updated Atmospheric Chemistry Experiment Fourier Transform Spectrometer infrared solar spectrum has been produced from low-Earth orbit covering 1829-4440 cm^-¹ (2.252-5.467 mu m). Spectroscopic constants for the v = 4 and v = 5 vibrational levels of the X²Π state of CH radical have been updated by incorporating additional vibration-rotation lines from the new solar spectrum and from an archival laboratory spectrum. New ab initio calculations of the permanent dipole moment function for the X²Π state were performed with the MOLPRO quantum chemistry package using the internally contracted multireference configuration interaction method. This dipole moment function, along with …

Swimming In Uncertainty: Filling Data Gaps And Providing An Educational Platform For Beach Water Quality At Tybee Island, Georgia, Lukas Roberson

College of Graduate Studies: Theses & Dissertations

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Swimming in beaches water contaminated with high levels of bacteria can make you sick. Current monitoring at the public beaches on Tybee Island consists of weekly monitoring and enumeration of fecal indicator bacteria that takes 24 hours for results. If the number of bacteria exceed regulatory limits, a public health advisory is issued, and affected waters are retested until …

Flexible Membrane Electrodes For Use In High-Capacity Lithium-Ion Batteries, David A. Denemark

College of Graduate Studies: Theses & Dissertations

Wearable electronic devices require high-capacity flexible batteries to improve user comfort and increase usage time per charge. In this thesis, flexible lithium-ion battery (LIB) electrodes are prepared using a novel and scalable phase inversion method, embedding one-dimensional SnO₂ nanowires and double-walled carbon nanotubes within a porous polyacrylonitrile asymmetric membrane. The optimized electrode delivered an initial specific discharge capacity of 915.93 mAh g⁻¹, approximately 2.5 times greater than conventional graphite anodes, with 61.99% capacity retention after 45 cycles. The incorporation of a carbon mesh substrate further enhanced both electrochemical and mechanical performance, achieving 89.46% capacity retention after 45 cycles and a …

Characterizing The Unique Chemical Imprint Of On-Axis, Lower-Temperature Hydrothermal Flow To The Deep Ocean (Southern East Pacific Rise, 16.5°-18.0°S), Laura E. Moore, Randelle M. Bundy, Joseph A. Resing, Scott White, Tamara Baumberger, Peter N. Sedwick, Nathaniel J. Buck, Anson M. Antriasian, Isaac Keohane, Bettina M. Sohst, Sharon L. Walker, Christopher R. German

OES Faculty Publications

In addition to high-temperature vents, lower-temperature flow (LTF) (< 300°C) is abundant along mid-ocean ridges and contributes globally-important fluxes of heat and water along with largely-unconstrained geochemical influences on the ocean. We examined the impact of on-axis LTF on the chemical composition of the overlying water column (< 40 m above seafloor) along the 16.5°-18.0°S sector of the ultrafast-spreading southern East Pacific Rise using autonomous underwater vehicle Sentry surveys and conductivity-temperature-depth rosette casts. LTF sites were typically spatially isolated from high-temperature systems and imparted unique chemical signatures to the overlying ocean. Water column samples impacted by LTF exhibited low particulate iron:sulfur ratios and high methane: total-dissolvable manganese ratios, whereas samples influenced by high-temperature venting exhibited opposite trends. We confirmed that LTF imparts a distinct and measurable chemical signature to the water column, independent from high-temperature vents. Isolated, on-axis LTF will be important to consider when assessing hydrothermal circulation impacts upon ocean biogeochemistry.

Rapid Classification And Quality Assessment Of Citrus Essential Oils Via Machine-Learning-Assisted Raman Spectroscopy, Yong Xuan Hong, Jia Wei Tang, Jie Chen, Yun Yun Xie, Zhang Wen Ma, Qing Hua Liu, Liang Wang

Research outputs 2022 to 2026

Citrus essential oils (EOs) require accurate identification and assessment to ensure authenticity and consistency. However, conventional techniques such as gas chromatography (GC) and mass spectrometry (MS) are time-consuming and expensive, highlighting the need for novel analytical methods. This study proposes an approach for EOs detection using Raman spectroscopy (RS) combined with machine learning (ML) algorithms. Six citrus EOs underwent an evaporation experiment, with Raman spectra collected at five time points and GC-MS was used to analyze compositional changes at the starting and ending points of evaporation as a standard reference. Five ML algorithms were developed to identify differences among EOs …

Redox-Mediator Enhanced Electrochemiluminescence Under Non-Aqueous Conditions, Steven J. Blom, Fazeleh Mesgari, El M.S. Martin, Egan H. Doeven, David J. Hayne, Timothy U. Connell, Peter J. Barnard, Narges Saeedizadeh, Seyed Mohammad Jafar Jalali, Paul S. Francis

Research outputs 2022 to 2026

The introduction of small-molecule redox mediators into aqueous co-reactant electrochemiluminescence (ECL) systems has emerged as an effective strategy to increase signal intensity. Herein, we investigate the influence of a series of neutral iridium(iii) complexes (Ir(pmi)3, Ir(ppy)3, Ir(ppz)3 and Ir(ppy)2(acac)) as redox mediators for co-reactant ECL in acetonitrile. Using [Ru(bpy)3]²⁺ as a benchmark luminophore and tri-n-propylamine (TPrA) as a co-reactant, the redox mediators elicit similar effects in this solvent to those of their sulfonated [Ir(sppy)3]³⁻ and [Ir(sppz)3]³⁻ analogues under aqueous conditions. The Ir(ppz)3 complex was most effective; at a concentration of 100 µM it produced an 11-fold increase …

Balancing Evidence Recovery: Hexane’S Effect On Biological And Non-Biological Traces In Sexual Assault Kits, Maya Richards

Honors Undergraduate Theses

This study investigated the effectiveness of solvent – based extraction methods for the recovery of lubricant residues from simulated sexual assault swabs, with emphasis on balancing chemical evidence recovery. Sequential extraction using ultra – pure water followed by organic solvents, hexane, dichloromethane (DCM), and ethyl acetate (EA), was evaluated across water – based, silicone – based, oil – based, and hygiene product matrices. Analysis was performed using Direct Analysis in Real Time – High Resolution Mass Spectrometry (DART – HRMS), and extraction efficiency was assessed through spectral correlation with neat reference samples. Results demonstrated that solvent performance was highly dependent …

Evaluating The Comparison Of Different Body Locations For Data Collection Using Galvanic Skin Response Of Forensic Chemistry Students When In Lecture And Laboratory Environments, Elisa Guerrero

Honors Undergraduate Theses

Anxiety is the response that humans can have when exposed to a stimulus. It can be caused by a multitude of factors, such as psychological, biological, or physiological stimuli. Anxiety can be presented as a state or as a trait in a person. Trait anxiety is typically seen as a more stable personality trait, whereas state anxiety is a more intense temporary emotional state. In our study, anxiety was regarded as a more state-like characteristic. A galvanic skin response (GSR) Shimmer3+ device can measure skin electro-conductance changes following stimulation. In a situation where a participant is experiencing anxiety, levels of …

Design, Synthesis, And Characterization Of Phosphonate-Functionalized Diimide Ligands For Metal-Organic Framework Construction, Kenya Rosas, Jonathan Uribe

Posters - 2026

• Metal–organic frameworks (MOFs) are solid, porous materials composed of metalions reacted with organic linkers

• MOFs are customizable through variations in their metal ions, organic linkers, and the functional groups of the organic linker all yielding a structure with different properties

• MOFs have a variety of applications, ranging from storage and catalysis to drug delivery

• The synthesis and characterization of four phosphonate-based diimide ligands:
  • N,N´-bis(phosphonomethyl)-pyromellitimide (PPMI).
  • N,N´-bis(phosphonobenzyl)-pyromellitimide (PPMI-Ph).
  • N,N´-bis(phosphonomethyl)-3,3′,4,4′-biphenylenediimide (PBDI).
  • N,N´-bis(phosphonobenzyl)-3,3′,4,4′-biphenylenediimide (PBDI-Ph).

• These ligands were then coordinated with zinc or copper metal ions to make MOFs.

Synthesis And Characterization Of Succinate Dehydrogenase Inhibitors H2/Z14 And C6/Z96 In Order To Combat Small Cell Lung Cancer, Lauren M. Graves

Honors Undergraduate Theses

The use of ubiquinone inhibitors to combat cancer is a recent development in medicinal science and procedures to efficiently synthesize these drugs remain limited. C6/Z96 and H2/Z14, two succinate dehydrogenase inhibitors, have been previously tested in vitro against NSCLC with positive results. Their similarity to ubiquinone is what makes them a strong candidate for a succinate dehydrogenase inhibitor at the ubiquinone binding site. The heterocyclic scaffolds and substituents are proposed to bind strongly through a combination of electronics, hydrogen-bonding, and fit, allowing them to bind well and prove to be more favorable than ubiquinone when competing for the Q-site. By …

De Novo Protein Binding To Zinc Oxide Through Biomineralization Pathways, Jean-Mark A. Francis

Theses and Dissertations

De novo proteins are structurally distinct from proteins found in nature and thus capable of having their amino acid sequence modified to accomplish tasks such as increasing protein-nanoparticle binding without unfolding or decomposing. Zinc Oxide nanoparticles are functionally distinct from their bulk counterparts and are widely used as semiconductors in a variety of fields such as medicine and agriculture. With demand for these nanoparticles increasing, environmentally sustainable methods of Zinc Oxide nanoparticle synthesis are being investigated as an eco-friendly alternative to currently utilized but environmentally hazardous chemical and physical techniques. This research investigates the binding characteristics between Zinc Oxide nanoparticles …

Deciphering Ultrafast Photoinduced And Photocatalytic Reaction Dynamics On Oxide Surfaces: Direct Detection Of Radical Intermediates, Fragment Trapping, And Carbon–Carbon, Carbon–Oxygen, And Carbon–Hydrogen Bond Formation Pathways, Aakash Gupta

Graduate Studies Theses and Dissertations 2026

Understanding photoinduced reactions at solid interfaces is essential for advancing heterogeneous photocatalysis, surface photochemistry, and energy conversion technologies. This dissertation investigates the ultrafast dynamics of reactive intermediates, fragment trapping, and radical-mediated bond formation on oxide surfaces using time-of-flight mass spectrometry in conjunction with femtosecond pump-probe spectroscopy. Various experimental findings are validated through collaborations via density functional theory (DFT). By combining temporal, mass, and energy-resolved measurements, this work provides molecular-level insight into the elementary processes governing light-driven surface reactions. The photodissociation dynamics of CH₃I adsorbed on TiO₂(110), TiO₂(100), and amorphous silicon oxide surfaces are examined …