Digital Commons Network^™

An Ion-Neutral Reaction To Form Cyanobenzene And Ethynylbenzene In Titan’S Atmosphere, Rachel M. Huchmala, Vincent J. Esposito

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The ion-neutral reaction between cyanoacetylene (HC₃N) and phenyl anion (C₆H₅^–) leads to the formation of cyanobenzene (C₆H₅CN) and the ethynyl anion (C₂H^–) via a submerged, exothermic pathway. Through a different mechanism, the same two reactants also form ethynylbenzene (C₆H₅C₂H) and CN^–. These new reactions can be a foundation for the production of substituted benzenes using molecules currently present on Saturn’s largest moon, Titan. Cyclic aromatic molecules like C₆H₅CN and C₆H_{5 …}

Comparative Antibacterial Efficacy Of Hot Vs. Cold Aqueous Saussurea Costus Root Extracts Against Streptococcus Mutans, Fatima Adil Mohammed Hussien, Ahlam Taha Mohammed

Karbala International Journal of Modern Science

The present in vitro study assessed the antibacterial efficacy of aqueous root extracts prepared using hot and cold extraction methods of Saussurea costus against Streptococcus mutans isolates. Based on antibacterial screening results, the hot extract, which demonstrated greater antibacterial activity, was selected for subsequent cytotoxicity assessment. Cold and hot aqueous extracts were subjected to phytochemical screening, and phenolic acids and flavonoids were quantitatively assessed using High-Performance Liquid Chromatography. Antibacterial efficacy was evaluated using a resazurin-based microdilution technique to assess the minimum inhibitory concentration, followed by subculture to determine the minimum bactericidal concentration, and an agar well diffusion assay. Cytotoxicity of …

Fully Anharmonic Infrared 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 Fortenberry

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Interstellar aromatic infrared band (AIB) spectra show agreement with presently computed anharmonic spectra for various types of polycyclic aromatic hydrocarbons (PAHs) determined using a novel semiempirical 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 (C₁₀H₈) up to circumbiphenyl (C₃₈H₁₆) are combined, giving consideration to almost all PAH structural motifs. The computed numerical quartic force fields coupled to second-order …

Infrared Spectroscopy And Photochemistry Of Aromatic Nitriles In Para-Hydrogen Matrices, Sam Mcgrath, Vincent J. Esposito, Linshan Zeng, Thomas H. Speak, Brendan Moore, Pavle Djuricanin, Jun Miyazaki, Takamasa Momose, Ilsa R. Cooke

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Motivated by recent detections of several aromatic nitriles in Taurus Molecular Cloud 1, we report laboratory and theoretical investigations of the vibrational spectroscopy and photochemistry of singly and doubly cyanosubstituted benzene in solid para-hydrogen matrices. We compare the photochemistry of cyanobenzene (benzonitrile) and three dicyanobenzene isomers initiated by excitations at 193 nm. In addition, we report the photochemistry of deuterated cyanobenzene (d5-cyanobenzene), enabling us to determine the major products produced during the cyanobenzene photodissociation. The major products observed in the photolysis of all the nitriles are HCN and HNC, which are likely produced by hydrogen abstraction from para-hydrogen by the …

Simultaneous Analysis Of Phytohormones And Lipid Peroxidation Products In Plant Seeds By Lc-Ms/Ms After Molecular Weight Cutoff Filtration, Sargun Kaur, Honglan Shi, Obed Patty, Paul Ki-Souk Nam

Chemistry Faculty Research & Creative Works

Investigation of the phytohormone and lipid peroxidation product levels in plant seeds can provide an insight into their germination potential and vigor. Simultaneous analysis of these diverse classes of compounds presents a significant challenge for a sample preparation method tailored to accommodate their distinct chemical properties. In this study, an analytical method consisting of simple extraction, molecular weight cutoff filtration, and subsequent liquid-chromatography tandem mass spectrometry (LC-MS/MS) analysis was developed for accurate quantification of 11 phytohormones including 2 auxins, 4 cytokinins, 2 gibberellins, abscisic acid, salicylic acid, and jasmonic acid in plant seeds. Additionally, the new method was used for …

A Calibrated And Conformal Deep Learning Framework For Trustworthy Antinuclear Antibody Pattern Recognition With Selective Referral To Experts, Hussein Ali Hussein Al Naffakh, Ahmed Dheyaa Radhi, Raghdah Maytham Hameed, Muntaha Abdullah Reishaan, Fouad A. Majeed, Rozaida Ghazali

Karbala International Journal of Modern Science

Reading antinuclear antibody patterns on human epithelial cells by indirect immunofluorescence is the reference screen for systemic autoimmune rheumatic diseases, but it is slow, subjective, and variable between observers. Deep learning reaches high accuracy on this task, yet most systems return a single prediction without stating how reliable it is, which is unsafe in a diagnostic workflow. This paper presents an intelligent decision support framework built around a single calibrated uncertainty signal. That signal is the control variable for four reliability modules: confidence calibration, conformal prediction, error detection, and selective referral. A feature space out of distribution detector serves as …

Photochemistry At The Air-Aerosol Interface, Yi Rao

Funded Research Records

No abstract provided.

Amorphous Calcium Phosphate Maintains Casein Microarchitecture While Modulating Bacterial Growth Kinetics, Vuk Uskoković, Michael Ibba, Lorenzo Eugenio Leiva

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Casein, the primary source of protein in ruminant milk, represents a family of proteins that self-assemble into globules composed of finer spherical subunits and stabilized by calcium phosphate (CP) nanoparticles. These globules act as holdase-type chaperones for unfolded or partially folded proteins, preventing their aggregation. Simultaneously, by integrating CP nanoparticles, they enable the bioavailability of calcium and phosphate beyond their solubility limits, thereby enhancing the nutritional value of milk. Using a range of physicochemical and biological characterization techniques, including scanning and transmission electron microscopy, organic and inorganic elemental analyses, SDS-PAGE, and vibrational, UV/Vis and NMR spectroscopies, it is demonstrated that …

A Fundamental Study Of Fatty Acid Ionic Liquids And Their Effects On Biomolecules, Achismita Dutta

Theses and Dissertations

Fatty acid ionic liquids (FAILs) are a class of ionic liquids (ILs) with relatively low toxicity and potential applications in biological systems. This study examined the interactions of tetramethylguanidinium decanoate, tetramethylguanidinium octanoate, choline decanoate, and choline octanoate with lipid membranes, proteins, and nucleic acids. Membrane leakage experiments using model lipid vesicles showed that decanoate-based FAILs produced greater membrane permeabilization than octanoate-based analogues, consistent with their higher membrane permeability. These effects were stronger for the ILs than for decanoate alone and occurred below the critical micelle concentration (CMC), suggesting that micelle formation may not be essential for membrane disruption. The ability …

Cultivating Collaboration In Biomolviz: Key Attributes For Building A Stem Educator Community Of Practice, Pamela S. Mertz, Charmita Burch, Roderico Acevedo, Josh T. Beckham, Didem Vardar-Ulu, Kristin M. Fox, Lauren A. Genova, Rachel M. Mitton-Fry, Swati Agrawal, Daniel R. Dries, Kristen Procko

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

BioMolViz is an educational community of practice (CoP) focused on creating resources to improve biomolecular visual literacy instruction and assessment. The community of life science instructors developed in three phases, beginning with a small Core Team that emerged from a conference session and established the domain of interest for the CoP. In-person workshops, supported by short-term funding, drove the initial expansion of the community and the development of shared activities in Phase 2. This CoP was sustained through intentional choices about how members interact, collaborate, and share work. As the community matured in Phase 3, it was supported by longer-term …

Gc-Ms Profiling And Antibacterial Activity Of Cold-Macerated Garlic Extracts Against Multidrug-Resistant Uropathogens, Fatima A. Khalaf, Saeed A. Fayadh

Karbala International Journal of Modern Science

The growing number of cases of multidrug-resistant (MDR) urinary tract infections has made the clinical management of urinary tract diseases a significant challenge; therefore, the need for effective adjunctive therapies cannot be overemphasized. This study evaluated the bioactive components and antibacterial efficacy of cold-macerated garlic extracts obtained using distilled water, 70% ethanol and hexane solvents against antimicrobial-resistant urinary isolates. Out of 250 urine samples that were analyzed, 124 (49.6%) showed significant microbial growth, with Escherichia coli being the most frequently isolated organism. The results of the phytochemical screening and Gas Chromatography-Mass Spectrometry (GC-MS) analysis showed that the ethanolic extract had …

A Guided Size Exclusion Chromatography Demonstration For Teaching Polymer Separation And Characterization, Daniel Rivero, Nicole Paccha, Amrita Sarkar

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

Practical experience with modern analytical instruments is an essential component of undergraduate chemistry education, yet access to advanced instruments varies widely among institutions because of differences in available resources. Although size exclusion chromatography (SEC) is extensively used in polymer characterization in both academia and industry, undergraduate students at Montclair State University previously had limited opportunities to gain hands-on experience to this technique. To address this need, a demonstration using a multidetector-equipped Malvern Panalytical OMNISEC system was developed and incorporated into a second-year organic chemistry laboratory course during the 2025–2026 academic year. This activity engaged more than 300 undergraduate students representing …

Chemistry In The City Module, Ji Kim

Open Educational Resources

This project integrates a historical environmental health report from the CUNY Digital History Archive into an online Introductory Chemistry course to connect core chemical concepts with real urban pollution issues. Students analyze perchloroethylene contamination in apartments above dry cleaners, apply concepts such as volatility, vapor pressure, and concentration units, and reflect on chemical principles underlying indoor air pollution.

Chemistry In The City Module, Ji Kim

Open Educational Resources

This project integrates a historical environmental health report from the CUNY Digital History Archive into an online Introductory Chemistry course to connect core chemical concepts with real urban pollution issues. Students analyze perchloroethylene contamination in apartments above dry cleaners, apply concepts such as volatility, vapor pressure, and concentration units, and reflect on chemical principles underlying indoor air pollution.

Waste Streams From Next Generation Molten Salt Reactors: The Challenge Of Creating An Insoluble Ceramic For Chloride Salt Waste, Alevtina A. Maksimova, Jake W. Amoroso, Matthew Page, Gregory Morrison, Hans Conrad Zur Loye

Faculty Publications

Molten salt reactors (MSRs) design development is of interest to many research groups and companies. Waste management for MSRs is one of the most important issues that needs to be resolved due to its impact on environmental safety, primarily via the dissolution of radionuclides in water. Furthermore, the waste treatment strategy will have a significant influence on the operating cost of MSRs, which is why a reliable process for the immobilization, transportation, storage and disposal of MSR waste must be addressed. This work presents a new approach for the immobilization of chloride salts from molten salt reactors in stable oxyhalide …

Quantitative Analysis Of Blue 1 Dye In Commercial Sports Drinks By Uv -Vis Spectroscopy And Hplc-Dad, Mikayla Bush

Forensic Science Master's Projects

Food dyes are natural or synthetic substances added to foods, beverages, and cosmetics to enhance color and visual appeal. Although they provide no nutritional value, they are widely used to attract consumers, particularly children. Concerns have been raised about the potential health effects of synthetic dyes, including links to hyperactivity in children, tumor formation at high doses, and possible impacts on gut and brain function. In response, regulatory efforts are ongoing. In April 2025, the U.S. Department of Health and Human Services (HHS) and the Food and Drug Administration (FDA) announced an initiative to phase out petroleum-based food dyes, including …

Catalytic Synthesis Of Protoberberine Alkaloids And Their Evaluation As Selective Dopamine Receptor Ligands, Ashok Reddy Gudipally

Dissertations, Theses, and Capstone Projects

Dopamine regulates motor control, cognition, reward, motivation, and neuroendocrine signaling. Disruption of dopaminergic neurotransmission is closely linked to central nervous system disorders, including Parkinson’s disease, schizophrenia, addiction, and related neuropsychiatric conditions. Because these functions are mediated by multiple dopamine receptor subtypes with distinct roles in physiology and disease, the discovery of subtype-selective ligands remains an important goal in neuropharmacology. Within this context, protoberberine alkaloids, particularly tetrahydroprotoberberines (THPBs), are attractive molecular frameworks because they combine structural complexity with broad biological relevance, including measurable activity in CNS-related diseases. Prior work from our laboratory and others established (–)-stepholidine (1.60) as an important lead …

The Role Of External Factors In Shaping Carbohydrate Conformational Landscapes, Murat Yaman

Dissertations, Theses, and Capstone Projects

Carbohydrates (glycans) are among the most structurally diverse biomolecules and participate in a wide range of biological processes, including molecular recognition, cell adhesion, immune response, host-pathogen interactions, and cellular signaling. Their biological functions are governed by a complex interplay between sequence, stereochemistry, conformational flexibility, and environmental factors. However, the structural heterogeneity and dynamic nature of glycans present significant challenges for both experimental characterization and theoretical modeling. In particular, the relationships between glycan structure, conformational dynamics, and the resulting potential energy surfaces remain incomplete.

This dissertation investigates how external factors modulate the potential energy surfaces of carbohydrates through a combination of …

Synthesizing Viscoelasticity: Living Polymers, Micro-Macro Relations, And Paths For Resolution, Adam M. Hasler

Graduate Masters Theses

This thesis investigates the relationship between macroscopic rheological signals and underlying microscopic dynamics in complex fluids, specifically focusing on ”living polymers” within the cetyltrimethylammonium bromide (CTAB) and sodium salicylate (NaSal) surfactant system. The research addresses the inverse parameterization problem, demonstrating how bulk measurements like zero-shear viscosity can mask fundamentally different physical topologies, such as purely cylindrical, reptating micelles versus highly branched networks. Through the successful synthesis of viscoelastically ”degenerate” samples, the study utilizes an array of characterization techniques including frequency sweeps, Large Amplitude Oscillatory Shear (LAOS) to resolve these unique underlying states. Furthermore, the work explores further avenues of study …

Multicomponent Reaction-Initiated Synthesis Of Polyheterocyclic Compounds, Ashutosh Nath

Graduate Doctoral Dissertations

Efficient synthesis of novel heterocycles with biological interest remains a challenge in modern organic chemistry. This dissertation presents the development of efficient synthetic strategies that combine multicomponent reactions (MCRs) with sequential reactions for rapid access a diverse array of polyheterocyclic compounds. The projects are: 1) Groebke-Blackburn-Bienaymé (GBB) reaction followed by N-acylation and Friedel-Crafts (FC) cyclization for the construction of imidazopyridine- and indole-fused azepinones involving an unusual ring-expansion process. 2) Modified GBB condensation products for intramolecular Diels-Alder (IMDA) cycloaddition and dehydrative re-aromatization to access imidazopyridine-fused isoquinolinones. 3) Integration of the Ugi-three component reaction (Ugi-3CR) and Pictet-Spengler (PS) reaction followed by …

Development Of Ultrafast Protein Digestion And Standards Free Quantitation Methods For Mass Spectrometric Analysis, Praneeth Ivan Joel Fnu

Dissertations

A wide variety of biologically important molecules, such as enzymes, antibodies, hormones, transporters and receptors are proteins by composition and they play key roles in biological functions such as cellular regulation, communication, metabolism and physiological function. Protein dysfunctions and abnormalities are associated with numerous diseases, making proteins critical targets for understanding disease mechanisms and developing therapeutic interventions. Protein-based therapeutics such as monoclonal antibodies, hormones and vaccines gained popularity due to their high specificity, efficacy, and ability to treat complex diseases that are often difficult to address with small-molecule drugs.

Given the important role of proteins in a variety of biological …

Electrolyte Development And Interfacial Reactions At Multivalent Metal Anode For Next Generation Energy Storage Systems, Leslie Gates

Graduate Masters Theses

The increasing demand for safe, sustainable, and high-performance energy storage systems has driven significant interest in multivalent-ion batteries, including aluminum, magnesium, and zinc-based systems. These technologies have attracted attention due to their high theoretical energy densities, natural abundance, low cost, and environmentally benign nature. However, their development remains hindered by a limited fundamental understanding of electrolyte development and interfacial processes at the electrode–electrolyte interface, where complex electrochemical interactions govern battery performance and stability.

This thesis investigates electrode–electrolyte interactions in both a novel aluminum electrolyte and divalent magnesium and zinc systems. Beginning with the development and characterization of a novel aluminum …

Enhanced Osseointegration Of Functionally Graded Co˗Cr˗Mo˗Ti/Ha Implants: In Vitro And In Vivo Study In A Rabbit Model, Afrah M. Al Hussainey, Randa Kamel Hussain, Aseel Mustafa Abdul Majeed

Karbala International Journal of Modern Science

    The present investigation aims to evaluate the effects of acid and laser surface treatments on the surface characteristics, biocompatibility, and osseointegration of functionally graded implants fabricated from a Co–Cr–Mo–Ti/HA alloy. The implant surfaces were modified using either an Nd: YAG laser or hydrochloric acid (HCl), while untreated implants served as controls. Atomic force microscopy (AFM) showed that the acid-treated surface exhibited the highest mean surface roughness (Sa) of 58.10 ± 0.24 nm compared to the laser-treated surface (42.64 ± 0.83 nm) and the untreated surface (37.73 ± 0.89 nm). The MTT assay also demonstrated a favourable cellular response on the …

In Situ Electrochemical Characterization Techniques For Active Hydrogen In Electrocatalytic Nitrate Reduction To Ammonia, Hong-Mei Li, Mei Yi, Zhao-Yu Jin, Ming-Hao Xie, Khalid M. Omer, Yong Guo, Pan-Pan Li

Journal of Electrochemistry

Electrocatalytic nitrate reduction to ammonia (NitRR) represents a sustainable pathway that integrates environmental remediation with the production of high-value ammonia. However, the activity and selectivity of this process are limited by the generation, consumption, and dynamic equilibrium of the key transient intermediate—active hydrogen (*H). Precise modulation of *H necessitates a comprehensive understanding of its behavior, which relies fundamentally on advanced in situ electrochemical characterization techniques. However, a systematic review dedicated to the rational selection and application of in situ electrochemical techniques for the specific characterization of *H in NitRR, with clear definitions of each technique's "detectable targets, quantitative accuracy, and …

Neural Network Driven By Electrochemical Performance Data For Predicting The Discharge Termination Time Of Seawater Electrolyte-Based Metal-Air Batteries, Peng-Peng Shen, Yi-Chi Pan, Yu-Rong Liu, Lu-Dan Zhang, Ning Niu, Guan-Jun Wang, De-Kun Yang, Xin-Long Tian, Peng Rao

Journal of Electrochemistry

Seawater electrolyte-based metal-air batteries exhibit great promise for marine energy supply systems. However, conventional statistical analysis methods, though applicable to seawater metal-air battery lifetime prediction, have inherent limitations of insufficient prediction accuracy and large error. Herein, a deep time-series regression framework based on InceptionTime and incorporating prior-biased attention pooling is proposed to construct a nonlinear mapping between electrochemical performance sequences and the discharge termination time of catalysts. Specifically, chronoamperometric profiles are employed to extract long-term stability features, while prior knowledge derived from linear sweep voltammetry is introduced to strengthen the attention weighting over critical potential regions. Under a nested leave-one-catalyst-out …

Microwave-Assisted Synthesis Of Core-Shell Structured Pd@Pdptcufe Recessed Truncated Octahedral Nanocrystals For Multifunctional Electrocatalysis, De-Zhong Hu, Wen-Dan Jiang, Wei Keat Ng, Jun Yang, Xiong-Wu Kang

Journal of Electrochemistry

Developing cost-efficient and durable multifunctional electrocatalysts of hydrogen evolution reaction, oxygen reduction reaction and oxygen evolution reaction is crucial for improving energy conversion efficiency in electrolytic water splitting electrolyzer and advancing rechargeable zinc-air batteries. Polyhedral shaped nanocrystals with well-defined crystal facets represent a type of model catalysts that enables the exploration of structure-activity relationships. However, it is still very challenging to prepare alloy nanocrystals with multiple metal components due to their complicated redox potentials and mixing enthalpy. Herein, we report a rapid microwave-assisted polyol reduction method for syntheses of core-shell Pd@PdPtCu, Pd@PdPtCuNi, Pd@PdPtCuCo and Pd@PdPtCuZn octahedral nanocrystals, and recessed truncated-octahedral …

Unveiling Cuo-Doped Mwcnts Incorporated Polycaprolactone As Effective Photocatalytic Nanomembranes For Sequestrating Toxic Dyes From Industrial Wastewater And Antibacterial Applications, Hesham Moustafa, Mohamed Mousa, Mohamed Morsy, Gotdon Price, Mohamed H. Hemida, Samah A. Mohamed, Ahmed Helal

Nanotechnology Research Centre

Organic dyes, such as methylene blue (MB), are widely used in the textile and dyestuff industries, which can be released into the environment as major dye pollutants in wastewater, thereby causing serious environmental hazards. The present research aimed to synthesize effective CuO-doped multi-walled carbon nanotubes (MWCNTs) and incorporated into a renewable polycaprolactone (PCL) polymer at varied dosages (i.e., 3, 7, and 10 wt%) to fabricate photocatalytic nanomembranes for toxic dye sequestration. XRD, SEM and FTIR analysis were employed to characterize the structure, morphology and composition of prepared nanoparticles and PCL nanomembranes. The mechanical properties and antibacterial performance of prepared nanomembranes …

Correlative In Situ Nonlinear Optical Characteriztion Of Plasmonic Colloidal Nanoparticle Growth Dynamics, Stena C. Peterson

LSU Doctoral Dissertations

Colloidal noble metal nanoparticles are of extreme interest as nanomaterials and for the wide variety of their possible applications in nanomedicine. The unique linear and nonlinear optical processes associated with these nanomaterials can be studied using a variety of spectroscopic techniques including extinction, second harmonic generation (SHG), and two-photon fluorescence (TPF) spectroscopy. In order to better understand and optimize these nanomaterials for their desired applications, it is important to investigate the growth and photophysical dynamics associated with gold nanoparticles, silver-gold core-shell (Ag-Au CS) nanoparticles, and gold-silver-gold core-shell-shell (Au-Ag-Au CSS) nanoparticles in addition to how their size, surface morphology, composition. and …

Synthesis, Thermal Stability, And Ionic Conductivity Of Phenyl-Extended Viologen Ditriflate Salts: Tailoring Properties Via Oxyethylene Chain Length, Seonghyeok L. Cox, Emily Moon, Si L. Chen, David King, Haesook Han, Pradip K. Bhowmik, Calvin Ng Yi Bin, Thamil Selvi Velayutham, Alfonso Martinez-Felipe

Chemistry and Biochemistry Faculty Research

Six new phenyl-extended viologen salts with oxyethylene groups paired with triflate anions (OTF) have been synthesized using anionic ring-opening and ring-closing reactions (ANRORC) and metathesis reactions with LiOTf salts. The salts, which contain terminal oxyethylene chains of varying lengths ((CH₂CH₂O)_n, n = 1, 2, 3, 4, 5, and 7), are named PEOn-OTF. These materials exhibit a fluorescence response and possess high thermal stability, with processing windows up to approximately 300 °C, as confirmed by thermogravimetric analysis. While samples with short chain lengths (n = 1, 2, and 3) undergo crystallization observed …

Molecular Interactions Of The Gas–Solid Interface: Svocs On Swelling Clays And San Joaquin Soil Surfaces, Liesl T. Jensen

Electronic Theses and Dissertations

Soil-derived mineral dust plays an important role in atmospheric chemistry by acting as a reactive interface for gas–particle interactions that influence the fate and transport of organic contaminants. Among soil components, clay minerals dominate surface reactivity due to their high surface area, structural complexity, and the presence of chemically active sites arising from cation exchange capacity and surface acidity. Environmental conditions, particularly relative humidity, further regulate these interactions by altering surface accessibility and competitive adsorption processes.

Despite the recognized importance of mineral dust, gas-phase interactions between organic compounds and clay minerals remain insufficiently understood, particularly under atmospherically relevant conditions. This …