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Experimental And Anharmonic Theoretical Spectroscopic Benchmarks Of Nitrogenated And Doubly-Nitrogenated Polycyclic Heterocycles, Selma Bejaoui, Brant E. Billinghurst, Christiaan Boersma, Vincent J. Esposito Nov 2025

Experimental And Anharmonic Theoretical Spectroscopic Benchmarks Of Nitrogenated And Doubly-Nitrogenated Polycyclic Heterocycles, Selma Bejaoui, Brant E. Billinghurst, Christiaan Boersma, Vincent J. Esposito

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

In this study, we report the first high-resolution gas-phase infrared absorption spectra and anharmonic vibrational simulations for three nitrogenated aromatic molecules, namely indole (C8H7N), 1,5-diazabicyclo[4.3.0]non-5-ene (DBN; C7H12N2), and 1,8- diazabicyclo[5.4.0]undec-7-ene (DBU; C9H16N2) with excellent agreement between measurement and computation. Anharmonic cascade emission spectra (2–8 eV) of the three systems show that nitrogen substitution strongly modifies the emission spectra: indole reproduces the unidentified 3.3 μm emission in Titan’s atmosphere, while DBN and DBU exhibit redshifted aliphatic C–H stretches. In the 5–10 μm region, …


Bioaccumulation Pattern Of Per- And Polyfluoroalkyl Substances (Pfas) In Fish Tissues From Two Freshwater Systems, Margaret D. Taiwo, Husam Kafeenah, David D. Duvernell, Michael O. Eze Nov 2025

Bioaccumulation Pattern Of Per- And Polyfluoroalkyl Substances (Pfas) In Fish Tissues From Two Freshwater Systems, Margaret D. Taiwo, Husam Kafeenah, David D. Duvernell, Michael O. Eze

Biological Sciences Faculty Research & Creative Works

Per- and polyfluoroalkyl substances (PFAS) are known for their persistence, ubiquity, bioaccumulation in different matrices of the environment and their detrimental effect on human health. In this study, we used EPA 1633 to examine the prevalence of ten PFAS compounds in two freshwater systems and investigated their bioaccumulation pattern across different tissues of grass carp fish (Ctenopharyngodon idella), common carp (Cyprinus carpio), and flathead catfish (Pylodictis olivaris). Among the PFAS compounds analyzed, PFBS exhibited the highest concentration in the freshwater sample, exceeding the U.S. EPA regulatory limit of 4 ng/L for drinking water. The total PFAS concentrations in the muscle, …


Substituted Piperidines As (Alpha4)3(Beta2)2 Nicotinic Acetylcholine Receptor Positive Allosteric Modulators: In Vitro Pharmacology, Nataly Sanchez, Josue Gaona, Wilder Felix, Nathalia Menegasso, Brisa Cea, Ganesh Thakur, Ayman K. Hamouda Nov 2025

Substituted Piperidines As (Alpha4)3(Beta2)2 Nicotinic Acetylcholine Receptor Positive Allosteric Modulators: In Vitro Pharmacology, Nataly Sanchez, Josue Gaona, Wilder Felix, Nathalia Menegasso, Brisa Cea, Ganesh Thakur, Ayman K. Hamouda

School of Medicine Student Publications and Presentations

Nicotinic acetylcholine receptors (nAChRs) play a crucial role in the pathogenesis of neurodegenerative diseases such as Parkinsonʼs disease (PD). In PD, degeneration of dopaminergic and cholinergic neurons impairs neurotransmitter release, leading to cognitive and motor dysfunction. Current treatments provide only symptomatic relief, highlighting the need for novel therapeutic strategies. The (α4)₃(β2)₂ subtype of nAChRs is expressed on affected neurons, making it a promising druggable target for enhancing neurotransmitter release and providing neuroprotection. To explore the therapeutic potential of positive allosteric modulators (PAMs) of (α4)₃(β2)₂ nAChRs, we evaluated chemical derivatives of CMPI [3-(2-chlorophenyl)-5-(5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole]. We used two-electrode voltage-clamp recordings from Xenopus laevis …


Neural Network Ensemble For Computing Cross Sections Of Rotational Transitions In H2O + H2O Collisions, Bikramaditya Mandal, Dmitri Babikov, Phillip C. Stancil, Robert C. Forrey, Roman V. Krems, Naduvalath Balakrishnan Nov 2025

Neural Network Ensemble For Computing Cross Sections Of Rotational Transitions In H2O + H2O Collisions, Bikramaditya Mandal, Dmitri Babikov, Phillip C. Stancil, Robert C. Forrey, Roman V. Krems, Naduvalath Balakrishnan

Chemistry Faculty Research and Publications

Water (H2O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H2O + H2O collisions are important for modeling environments rich in water molecules but they are computationally intractable using quantum mechanical methods. Here, we present a machine learning (ML) tool using an ensemble of neural networks (NNs) to predict cross sections to construct a database of rate coefficients for rotationally inelastic transitions in collisions of complex molecules such as water. The proposed methodology utilizes data computed with a mixed …


Cobalt Layered Double Hydroxide As Advanced Electrode Materials For Supercapacitors And Electrocatalysis, Wafa Sultan Alaryani Nov 2025

Cobalt Layered Double Hydroxide As Advanced Electrode Materials For Supercapacitors And Electrocatalysis, Wafa Sultan Alaryani

Theses

Due to the high demand for sustainable energy storage options and efficient energy conversion devices, extensive research has been conducted on various electrode materials. This thesis is concerned with the fabrication of electrode material mainly using cobalt-based material, particularly cobalt layered double hydroxides (Co-LDH) with the combination of nitrogen-doped carbon nanotubes (N-CNTs) to be used in supercapacitors and oxygen evolution reactions (OERs) applications. The main objective is to enhance the electrochemical performance of supercapacitors and to develop a novel electrode material for a more stable and efficient OER in alkaline medium.

The methodology involved a one-step hydrothermal procedure to synthesize …


Synthesis And Evaluation Of Bodipy-, Azabodipy- And Chlorin-Based Conjugates For Imaging And Photodynamic Therapy Of Egfr-Overexpressing Cancers, Simran Dhingra Nov 2025

Synthesis And Evaluation Of Bodipy-, Azabodipy- And Chlorin-Based Conjugates For Imaging And Photodynamic Therapy Of Egfr-Overexpressing Cancers, Simran Dhingra

LSU Doctoral Dissertations

This dissertation discusses the design of EGFR-targeted small-molecule agents that unite molecular imaging with photodynamic therapy. Chapter 1 frames the clinical need for early detection and selective treatment and surveys BODIPY, aza-BODIPY, and chlorin scaffolds as tunable chromophores for near-infrared imaging and photosensitization. It also outlines EGFR as a validated target and compares two ligand classes used throughout this work: the tyrosine kinase inhibitor erlotinib and the cyclic peptide KLARLLT.

Chapter 2 describes the synthesis of a near-IR BODIPY bearing either one or two erlotinib units. Docking and SPR show specific interactions with the EGFR kinase domain, and both conjugates …


Direct And Indirect Effects Of Water-Table Levels On Redox-Active Organic Matter Reduction In An Alaskan Rich Fen, J. E. Rush, E. S. Kane, Jason K. Keller, J. C. Bowen, Cassandra A. Zalman, E. S. Euskirchen, K. H. Wyatt, A. R. Rober, E. S. Hinckley Oct 2025

Direct And Indirect Effects Of Water-Table Levels On Redox-Active Organic Matter Reduction In An Alaskan Rich Fen, J. E. Rush, E. S. Kane, Jason K. Keller, J. C. Bowen, Cassandra A. Zalman, E. S. Euskirchen, K. H. Wyatt, A. R. Rober, E. S. Hinckley

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Redox-active organic matter (RAOM) reduction is an important control on methane production in northern peatlands, but it is unclear how global climate change will affect RAOM reduction. We investigated the effects of water-table levels on RAOM reduction by leveraging a long-term water-table manipulation experiment in an Alaskan fen, which includes Lowered and Raised treatment plots relative to a Control. Common substrate peat was incubated in each plot during one summer of experimental manipulation and another summer of site-wide flooding. During experimental manipulation, common substrate RAOM was more reduced in the Raised plot than the Lowered plot at both 10–20 cm …


Versatile Nitration Of Bodipy Dyes Using No₂Bf₄: Effects Of Nitro Substituents On Spectroscopic And Self-Assembly Properties, Caroline Sarange Gwaro Oct 2025

Versatile Nitration Of Bodipy Dyes Using No₂Bf₄: Effects Of Nitro Substituents On Spectroscopic And Self-Assembly Properties, Caroline Sarange Gwaro

LSU Master's Theses

This study explores the regioselective nitration of BODIPY dyes at the 2, 3- and 2,6-positions using nitronium tetrafluoroborate (NO₂BF₄), offering a high-yielding and mild synthetic route. The introduction of nitro groups significantly alters the dyes’ photophysical and self-assembly properties. Mono-nitrated BODIPYs exhibit hypsochromic shifts in absorption and emission spectra, increased dipole moments, enhanced Stokes shifts, and reduced molar absorptivity. In contrast, di-nitrated analogs show bathochromic shifts and decreased dipole moments in both ground and excited states. Spectroscopic characterization was performed using UV-vis and fluorescence spectroscopy, supported by density functional theory (DFT) calculations. Self-assembly behavior was investigated in polar (acetonitrile) and …


Computational Nanoscale Investigations Of Structure, Dynamics, And Reactivity At Solid–Liquid Interfaces, Golam Azom Oct 2025

Computational Nanoscale Investigations Of Structure, Dynamics, And Reactivity At Solid–Liquid Interfaces, Golam Azom

LSU Doctoral Dissertations

Interfaces where two or more condensed phases meet govern phenomena central to catalysis, electrochemical energy conversion, separations, and environmental remediation. Their structural heterogeneity and dynamic nature make them challenging to probe experimentally, but computer simulations provide molecular-level insights into processes that remain inaccessible to experiments. This dissertation employs ab initio molecular dynamics (AIMD), classical molecular dynamics, and machine-learned interatomic potentials to investigate the structure, dynamics, and proton transport at graphene oxide (GO)–liquid interfaces.

The first project explores aqueous GO interfaces across a spectrum of oxidation states that extends from highly oxidized sheets to fully reduced graphene. Deep neural network force …


Enzymes Of Calendula Officinalis L. As Affected By Foliar Application Of Nano-Nitrogen And Potassium Fertilizers, Under Water Stress Conditions, Aqeel Abdulabbas Alsudani, Qais Hussain Abbas Al-Semmak Oct 2025

Enzymes Of Calendula Officinalis L. As Affected By Foliar Application Of Nano-Nitrogen And Potassium Fertilizers, Under Water Stress Conditions, Aqeel Abdulabbas Alsudani, Qais Hussain Abbas Al-Semmak

Karbala International Journal of Modern Science

Water stress is a major environmental factor that limits the growth and productivity of Calendula officinalis L. To alleviate its negative effects, recent approaches have increasingly focused on nano-fertilizers that enhance plant antioxidant defenses. This study therefore aimed to evaluate the effect of foliar application of nano-nitrogen (0, 2, and 4 mL L⁻¹) and nano-potassium (0, 2, and 4 g L⁻¹) fertilizers under two irrigation regimes (100% and 50% of field capacity) on the activity of key antioxidant enzymes, including catalase (CAT), superoxide dismutase (SOD), and peroxidase (POD). The results revealed that irrigation at 50% field capacity significantly increased CAT, …


Defect-Driven Degradation Of Mxenes In Aqueous Environments And Mitigation Strategies: Insights From First-Principles, Ana Maria Stratulat, Valentina Nesterova, Vladislav Korostelev, Majid Beidaghi, Vadym Mochalin, Konstantin Klyukin Oct 2025

Defect-Driven Degradation Of Mxenes In Aqueous Environments And Mitigation Strategies: Insights From First-Principles, Ana Maria Stratulat, Valentina Nesterova, Vladislav Korostelev, Majid Beidaghi, Vadym Mochalin, Konstantin Klyukin

Chemistry Faculty Research & Creative Works

MXenes have attracted considerable attention due to their tunable surface chemistry, high electrical conductivity, and ease of solution processing, making them promising candidates for a wide array of applications. The inherent tendency of MXenes to degrade under environmental conditions constrains their compositional diversity and limits certain practical applications. Our computational study shows that degradation of defect-free Ti3C2Txis kinetically limited, whereas common defects markedly lower the activation barriers for water attack. Using ab initio molecular dynamics simulations (AIMD) combined with thermodynamic analysis, we show that titanium vacancies VTiact as active sites for the protonation of subsurface carbon …


Assessment Of Bacteriological Quality And Physico-Chemical Parameters Of Domestic Water Sources In Relation To Human Health Risk In Kigamboni, Tanzania, Joseph A. Mwakosya Oct 2025

Assessment Of Bacteriological Quality And Physico-Chemical Parameters Of Domestic Water Sources In Relation To Human Health Risk In Kigamboni, Tanzania, Joseph A. Mwakosya

Tanzania Journal of Science

Data on bacteriological quality and physico-chemical parameters is crucial for protection and sustainable utilization of water resources. This study determined bacteriological quality and physico-chemical parameters of well and tap water sourcesin relation to human health risk in Kigamboni, Tanzania. Thirty water samples were collected randomly and analyzed using SPSS software. The mean values for well water samples of pH, electrical conductivity (EC), total dissolved solids (TDS), turbidity, Chloride, Sulphate, Nitrate, Phosphate, and Calcium Carbonate were 7.2, 960.27 mg/L, 528.13 mg/L, 1.52 NTU, 288.00 mg/L, 30.13 mg/L, 0.05 mg/L, 0.08 mg/L, and 160.07 mg/L, respectively. The mean values for tap water …


Comparative Evaluation Of Dicyclohexylamine And N-Methyldiethanolamine As Corrosion Inhibitors For Top Of Line Corrosion On Api X80 Carbon Steel In Saturated Carbon Dioxide Aqueous Solutions, Frida W. Andalu, Abraham K. Temu, Alfred R. Akisanya, Joseph Yn Philip Oct 2025

Comparative Evaluation Of Dicyclohexylamine And N-Methyldiethanolamine As Corrosion Inhibitors For Top Of Line Corrosion On Api X80 Carbon Steel In Saturated Carbon Dioxide Aqueous Solutions, Frida W. Andalu, Abraham K. Temu, Alfred R. Akisanya, Joseph Yn Philip

Tanzania Journal of Science

This work has evaluated the efficiency of selected volatile corrosion inhibitors in mitigation of top of line corrosion in wet gas pipeline at different temperatures. The main challenge of top of line corrosion in carbon dioxide rich environment is the ability of the volatile corrosion inhibitor to effectively mitigate corrosion at adverse conditions. Electrochemical corrosion experiments using potentiodynamic polarization method were conducted at temperatures of 20 ℃, 35 ℃ and 45 °C to evaluate the efficiency of dicyclohexylamine and n-methyldiethanolamine corrosion inhibitors for top of line corrosion inhibition on carbon steel specimens derived from API X80 natural gas pipelines. The …


Nickel (Ii) Complex Decorated Zinc-Cadmium Sulfide Type-Ii Heterojunction For Enhanced Photocatalytic Hydrogen Production, Miza Kombo, Abdul Muhamed, Suleiman Suleiman, An-Wu Xu Oct 2025

Nickel (Ii) Complex Decorated Zinc-Cadmium Sulfide Type-Ii Heterojunction For Enhanced Photocatalytic Hydrogen Production, Miza Kombo, Abdul Muhamed, Suleiman Suleiman, An-Wu Xu

Tanzania Journal of Science

The binary metal sulfide Zn0.5Cd0.5S has emerged as a promising photocatalyst for hydrogen (H2) production via visible-light-driven water splitting. However, its practical application is limited by rapid charge carrier recombination and insufficient stability. In this study, nickel (II)-(3-pyridyl) benzimidazole (NPBIm) complexes were synthesized and employed an ultrasonic-assisted method to decorate the surface of Zn0.5Cd0.5S, forming a novel metal-complex semiconductor heterostructure system (Zn0.5Cd0.5S/NPBIm). This hybrid system significantly enhances photocatalytic H2 evolution under visible light irradiation. Experimental findings reveal that the incorporation of NPBIm molecules improves the …


Strategies For Obtaining High-Performance Li-Ion Solid-State Electrolytes For Solid-State Batteries, Yi-Cheng Deng, Zi-Chang You, Geng-Zhong Lin, Guo Tang, Jing-Hua Wu, Zhi-Min Zhou, Xiang-Chun Zhuang, Li-Xuan Yang, Zhen-Jie Zhang, Zhao-Yin Wen, Xia-Yin Yao, Chang-Hong Wang, Qian Zhou, Guang-Lei Cui, Ping He, Hui Li, Xin-Ping Ai Oct 2025

Strategies For Obtaining High-Performance Li-Ion Solid-State Electrolytes For Solid-State Batteries, Yi-Cheng Deng, Zi-Chang You, Geng-Zhong Lin, Guo Tang, Jing-Hua Wu, Zhi-Min Zhou, Xiang-Chun Zhuang, Li-Xuan Yang, Zhen-Jie Zhang, Zhao-Yin Wen, Xia-Yin Yao, Chang-Hong Wang, Qian Zhou, Guang-Lei Cui, Ping He, Hui Li, Xin-Ping Ai

Journal of Electrochemistry

With the widespread adoption of lithium-ion batteries (LIBs), safety concerns associated with flammable organic electrolytes have become increasingly critical. Solid-state lithium batteries (SSLBs), with enhanced safety and higher energy density potential, are regarded as a promising next-generation energy storage technology. However, the practical application of solid-state electrolytes (SSEs) remains hindered by several challenges, including low Li+ ion conductivity, poor interfacial compatibility with electrodes, unfavorable mechanical properties and difficulties in scalable manufacturing. This review systematically examines recent progress in SSEs, including inorganic types (oxides, sulfides, halides), organic types (polymers, plastic crystals, poly(ionic liquids) (PILs)), and the emerging class of soft …


High-Voltage Solid-State Lithium Batteries: A Review Of Electrolyte Design, Interface Engineering, And Future Perspectives, Cheng Yang, Zi-Xin Liang, Ming-Yun Zhang, Ming-Zhe Chen, Kai Zhang, Li-Min Zhou Oct 2025

High-Voltage Solid-State Lithium Batteries: A Review Of Electrolyte Design, Interface Engineering, And Future Perspectives, Cheng Yang, Zi-Xin Liang, Ming-Yun Zhang, Ming-Zhe Chen, Kai Zhang, Li-Min Zhou

Journal of Electrochemistry

Solid-state lithium batteries have become a research hotspot in the field of large-scale energy storage due to their excellent safety performance. The development of high-voltage positive electrode materials matched with lithium metal anode have advanced the energy density of solid-state lithium batteries close to or even exceeding that of lithium batteries based on a liquid electrolyte, which is expected to be commercialized in the future. However, in high voltage conditions (> 4.3 V), the decomposition of electrolyte components, structural degradation, and interface side reactions significantly reduce battery performance and hinder its further development. This review summarizes the latest research progress …


Dramatic Biases In Terrestrial Nitrogen Fixation In Earth System Models Revealed By Natural Isotope Signatures, Maoyuan Fang, Shushi Peng, Philippe Ciais, Daniel S. Goll, Benjamin Z. Houlton, Ying-Ping Wang, Yilong Wang, Pan Liu, Joshua B. Fisher, Pierre Regnier Oct 2025

Dramatic Biases In Terrestrial Nitrogen Fixation In Earth System Models Revealed By Natural Isotope Signatures, Maoyuan Fang, Shushi Peng, Philippe Ciais, Daniel S. Goll, Benjamin Z. Houlton, Ying-Ping Wang, Yilong Wang, Pan Liu, Joshua B. Fisher, Pierre Regnier

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Biological nitrogen fixation (BNF) is the primary input of new reactive nitrogen to natural terrestrial ecosystems. However, this flux is poorly constrained due to its unclear drivers and associated control mechanisms. Here, we extend the existing theory of nitrogen (N) isotope mass balance to estimate BNF rates and then use a Bayesian approach to constrain the BNF rates in natural terrestrial ecosystems by using measurements of natural N-isotope ratios (δ15N) in plants (δP) and soil (δS). Together with pairwise δP and δS measurements from 18 forest sites covering diverse climates and thousands …


Development Trends And Priority Research Fields Of Electrochemical Discipline In The 15th Five Year Plan Period, Lin Zhuang, Wen-Bin Cai, Heng-Xing Ji, Qing Li, Gong-Wei Wang, Sen Xin, Qing Zhao, Fang-Yi Cheng, Yu-Guo Guo, Lan-Qun Mao, Yang Tian, Fei Wu, Li-Min Zhang, Yan Xiang, Jin-Song Hu, Rui Cao, Li Xiao, Hua-Bing Tao, Wei Xing, Dong-Ping Zhan, Hong-Gang Liao, Mei-Ling Xiao, Bin Ren, Zhang-Quan Peng, Rui Wen, Xiang Wang, Yue-Feng Song, Hou-Fu Lv, Bao-Yu Xia, Guo-Xiong Wang, Jun Cheng, Zhi-Pan Liu, Min Zhou, Bing Huang, Cun-Pu Li, Yu-Qin Zou, Shuang-Yin Wang, Hai-Bo Lin, Zi-Dong Wei Oct 2025

Development Trends And Priority Research Fields Of Electrochemical Discipline In The 15th Five Year Plan Period, Lin Zhuang, Wen-Bin Cai, Heng-Xing Ji, Qing Li, Gong-Wei Wang, Sen Xin, Qing Zhao, Fang-Yi Cheng, Yu-Guo Guo, Lan-Qun Mao, Yang Tian, Fei Wu, Li-Min Zhang, Yan Xiang, Jin-Song Hu, Rui Cao, Li Xiao, Hua-Bing Tao, Wei Xing, Dong-Ping Zhan, Hong-Gang Liao, Mei-Ling Xiao, Bin Ren, Zhang-Quan Peng, Rui Wen, Xiang Wang, Yue-Feng Song, Hou-Fu Lv, Bao-Yu Xia, Guo-Xiong Wang, Jun Cheng, Zhi-Pan Liu, Min Zhou, Bing Huang, Cun-Pu Li, Yu-Qin Zou, Shuang-Yin Wang, Hai-Bo Lin, Zi-Dong Wei

Journal of Electrochemistry

In fulfillment of the national science-and-technology development agenda, the Department of Chemical Sciences of the National Natural Science Foundation of China (NSFC) convened the Strategic Symposium on the Fifteenth Five-Year (2026–2030) Development Plan for Electrochemistry held in Xiamen on 29 August, 2025—the culminating year of the Fourteenth Five-Year (2021–2025) Development Plan. More than forty leading experts in the field of electrochemistry participated with spanning nine thematic fronts: Interfacial Electrocatalysis, Interfacial Electrochemistry for Energy Storage, Bioelectrochemistry, Electrochemistry of Hydrogen Energy, Electrochemical Micro-/Nano-Manufacturing, Operando Electrochemical Characterization, Electro-Thermal Coupling Catalysis, Theoretical and Computational Electrochemistry, and Electrochemical Synthesis. The forum assembled China’s foremost electrochemical …


Surface Chemistry-Dependent Binding Interactions Between Kraft Lignin And Polyelectrolyte-Encapsulated Gold Nanoparticles, Oluwaseun Ayodeji Akinsola, Samuel Lohse Oct 2025

Surface Chemistry-Dependent Binding Interactions Between Kraft Lignin And Polyelectrolyte-Encapsulated Gold Nanoparticles, Oluwaseun Ayodeji Akinsola, Samuel Lohse

All Faculty Scholarship for the College of the Sciences

This study investigated the relationship between gold nanoparticle (AuNP) surface chemistry and the binding affinity of unfractionated kraft lignin to polyelectrolyte-coated AuNPs. Specifically, fluorescence quenching titrations were employed to determine lignin’s binding affinity (Ka) to different charged polymer surfaces displayed on 90 nm citrate-stabilized AuNPs, (poly(allylamine hydrochloride)) (PAH), polyacrylate (PAA), and poly(diallyldimethylammonium chloride) (PDADMAC). AuNP–lignin conjugates were characterized by UV–vis absorbance spectroscopy, ζ-potential analysis, and dynamic light scattering (DLS) measurements. The characterization data showed that the size, surface charge and aggregation state of the lignin–AuNP conjugates depended on the original surface chemistry of the AuNP, in conjunction …


Development Of A Mesothelin-Binding Engineered Scaffold Protein As A Theranostic For Pleural Mesothelioma, Roberto Silvestri, Margherita Piccardi, Alessia Laurenza, Filomena Rea, Allison R. Sirois, Martina Lari, Francesco Bartoli, Giovanni Signore, Lorena Tedeschi, Elisabetta Ferraro, Paola Anna Erba, Roberto Giovannoni, Stefano Landi, Federica Gemignani, Sarah J. Moore Oct 2025

Development Of A Mesothelin-Binding Engineered Scaffold Protein As A Theranostic For Pleural Mesothelioma, Roberto Silvestri, Margherita Piccardi, Alessia Laurenza, Filomena Rea, Allison R. Sirois, Martina Lari, Francesco Bartoli, Giovanni Signore, Lorena Tedeschi, Elisabetta Ferraro, Paola Anna Erba, Roberto Giovannoni, Stefano Landi, Federica Gemignani, Sarah J. Moore

Engineering: Faculty Publications

Mesothelin (MSLN) is a tumor biomarker expressed at high levels on the surface of numerous cancers with extremely limited expression in healthy tissues. MSLN-targeting agents developed for diagnosis and therapy could have a significant impact on the management of MSLN-expressing cancers. Pleural mesothelioma (PM) is a deadly cancer that arises from mesothelial cells lining the pleura and is predominantly linked to asbestos exposure. There are currently no effective treatments, and diagnosis occurs in late stages of disease due to the lack of clinical symptoms in the early stages. Recent efforts to diagnose and treat PM have focused on identifying and …


Mixed Quantum/Classical Theory For Rotational Excitation Of Hdo In Collisions With H2: Symmetry Breaking Effects And Time-Dependent Dynamics, Carolin Joy, Igor Gaidai, Alexandre Faure, Dmitri Babikov Oct 2025

Mixed Quantum/Classical Theory For Rotational Excitation Of Hdo In Collisions With H2: Symmetry Breaking Effects And Time-Dependent Dynamics, Carolin Joy, Igor Gaidai, Alexandre Faure, Dmitri Babikov

Chemistry Faculty Research and Publications

The application of the mixed quantum/classical theory of inelastic scattering (MQCT) to the rotational excitation of the isotopically substituted water molecule, HDO, in collisions with hydrogen molecules is presented. Modification of the potential energy surface of thewater + hydrogen system, due to isotopic substitution, is described, and the effect of symmetry breaking is explored. It is found that the additional terms of potential expansion are significant and, therefore, are expected to play an important role during the collision process. The modeling of HDO + H2 collision is carried out using both the MQCT method and the full-quantum CC method …


A New Low-Rate Stable Hydrogel Cathode For Aqueous Zn-Ion Batteries, Roya Rajabi, Shichen Sun, Jamil A. Khan, Morgan Stefik, Kevin Huang Oct 2025

A New Low-Rate Stable Hydrogel Cathode For Aqueous Zn-Ion Batteries, Roya Rajabi, Shichen Sun, Jamil A. Khan, Morgan Stefik, Kevin Huang

Faculty Publications

Aqueous Zn-ion batteries (ZIBs) are attractive candidates for large-scale energy storage owing to the abundance, low cost, and intrinsic safety of Zn metal. However, their practical application is hindered by poor cycle stability, especially at low current densities, due to cathode dissolution and limited electrochemically active sites (EAS). Herein, a hydrogel-based cathode comprising ammonium vanadate, carbon black, and a Zn-ion-conducting carboxymethyl chitosan–acrylamide hydrogel matrix doped with Zn(ClO4)2 is reported. This design establishes a continuous Zn-ion-conducting network, thereby maximizing EAS density throughout the electrode volume. The ZIB with the hydrogel cathode exhibits outstanding cycling stability, with 77% capacity retention after 2000 …


Effect Of Au Nanoparticles Doping On The Structure, Surface Morphology And Optical Properties Of Znago Nanorods, Mohsin Talib Mohammed, Salah M. Saleh Al-Khazali, Bassam A. Salih, Adel H. Omran Alkhayatt Oct 2025

Effect Of Au Nanoparticles Doping On The Structure, Surface Morphology And Optical Properties Of Znago Nanorods, Mohsin Talib Mohammed, Salah M. Saleh Al-Khazali, Bassam A. Salih, Adel H. Omran Alkhayatt

Karbala International Journal of Modern Science

In this work, nanoparticles (NPs) composed of noble elements (Au and Ag) were prepared using a chemical reduction method and then combined with a spray pyrolysis technique for synthesizing ZnAgO and Au-doped ZnAgO nanorods (NRs). The films were produced by adding 2 wt% of Ag NPs and 2, 4, and 6 wt% of Au NPs at 420°C. The results showed that the films have a polycrystalline ZnO (wurtzite) with a hexagonal structure. Also, all films had a preference orientation along the (002) plane. The crystal size increased with increasing Au doping from 64.4 to 65.33 nm. For ZnO doped with …


First Principles Molecular Dynamics Simulations Of Infrared And Raman Vibrational Spectra Of H5o2 +, D5o2 +, Dh4o2 +, And D4ho2 + From 50 To 300 K, Oluwaseun Omodemi, Martina Kaledin Oct 2025

First Principles Molecular Dynamics Simulations Of Infrared And Raman Vibrational Spectra Of H5o2 +, D5o2 +, Dh4o2 +, And D4ho2 + From 50 To 300 K, Oluwaseun Omodemi, Martina Kaledin

Faculty Articles

We report molecular dynamics simulations of infrared (IR) and Raman spectra of H5O2+ and its deuterium-substituted analogs. We use the well-tested HBB potential and dipole surfaces along with a recently fitted polarizability surface of CCSD(T)/aug-cc-pVTZ quality. The focus of the present work is to provide new insights into the O···O stretch region, located in the [500–700] cm–1 spectral range, by means of analyzing the spectra over a broad range of temperatures: from 50 to 300 K. Also, rovibrational thermal averaging was performed to untangle the unusually complex spectra of partially deuterated isotopologues DH4O2+ and D4HO2+ with H and D minority …


Collisional Excitation Of Hcn By Co To Refine The Modeling Of Cometary Comae, Francesca Tonolo, Ernesto Quintas-Sánchez, Adrian Batista-Planas, Richard Dawes, François Lique Oct 2025

Collisional Excitation Of Hcn By Co To Refine The Modeling Of Cometary Comae, Francesca Tonolo, Ernesto Quintas-Sánchez, Adrian Batista-Planas, Richard Dawes, François Lique

Chemistry Faculty Research & Creative Works

We present the first dataset of collisional (de)-excitation rate coefficients of HCN induced by CO, one of the main perturbing gases in cometary atmospheres. The dataset spans the temperature range of 5–50 K. It includes both state-to-state rate coefficients involving the lowest ten and nine rotational levels of HCN and CO, respectively, and the so-called "thermalized" rate coefficients over the rotational population of CO at each kinetic temperature. The derivation of these coefficients exploited the good performance of the statistical adiabatic channel model (SACM) on top of an accurate interaction potential computed at the CCSD(T)-F12b/CBS level of theory. The reliability …


Cv: Teresa Bixby (Chemistry), Teresa Bixby Oct 2025

Cv: Teresa Bixby (Chemistry), Teresa Bixby

Chemistry Department Faculty Curricula Vitae

No abstract provided.


Needs Analysis Of Interactive Learning Media For Teachingheat Transfer In Physics: Students’ And Teachers’Perspectives, Rizki Eka Shintya, Ika Mustika Sari, Ida Kaniawati Oct 2025

Needs Analysis Of Interactive Learning Media For Teachingheat Transfer In Physics: Students’ And Teachers’Perspectives, Rizki Eka Shintya, Ika Mustika Sari, Ida Kaniawati

Jurnal Pendidikan Sains

Heat transfer material in physics is known to be abstract. This study specifically analyzes the conceptual difficulties, and visualization needs specific to this material, which is different from the analysis of physics needs in general. This analysis does not only look for the need for traditional media but explicitly looks for the need for interactive media (simulation, animation, virtual laboratory). Therefore, this study aims to identify the need for interactive learning media in physics education, specifically in the teaching of heat transfer, from the perspective of students and teachers in West Java, Indonesia. Using a quantitative descriptive survey, data were …


Efficacy Of Teaching At The Right Level Approach Combined With The Problem-Based Learning Model On Science Learning Outcomes At Middle School, Heri Syahputra Azhar Panjaitan, Ryan Dwi Puspita Oct 2025

Efficacy Of Teaching At The Right Level Approach Combined With The Problem-Based Learning Model On Science Learning Outcomes At Middle School, Heri Syahputra Azhar Panjaitan, Ryan Dwi Puspita

Jurnal Pendidikan Sains

This research seeks to evaluate the efficacy of the Teaching at the Right Level (TaRL) strategy in conjunction with the Problem-Based Learning (PBL) model on the scientific learning outcomes of eighth-grade students at middle school Islam Terpadu Khairul Imam. This research addresses the inadequate scientific problem-solving abilities and science learning outcomes of Indonesian students, necessitating a more interactive and individualized instructional technique. The methodology used is a quasi-experimental design with a nonequivalent control group. The sample included two purposively chosen eighth-grade classes: one experimental class (n=25) underwent the TaRL–PBL intervention, whereas the control class (n=25) simply used the lecture approach. …


An Integrated Pcb-Based Heating And Auto-Ranging Platform For Volatile Organic Compound (Voc) Detection Using Carbon Nanotube Based Sensors, Thomas Kalach Oct 2025

An Integrated Pcb-Based Heating And Auto-Ranging Platform For Volatile Organic Compound (Voc) Detection Using Carbon Nanotube Based Sensors, Thomas Kalach

USF Tampa Graduate Theses and Dissertations

This thesis presents the development, characterization, and integration of a novel low-cost, high-dynamic-range sensor platform for the detection of volatile organic compounds (VOCs), leveraging the unique electrical properties of carbon nanotube (CNT) thin films. The platform introduces a fully integrated auto-ranging analog front-end circuit capable of real-time resistance measurement spanning over eight orders of magnitude ranging from tens of ohms to hundreds of megaohms, without compromising signal resolution or precision. This was achieved through a digitally controlled, multi-path feedback architecture and controllable current source.

To further enhance sensor performance, the system incorporates a copper trace heater beneath the sensor array, …


Development Of Natural Product Analogs As Therapeutic Agents, Jacob Mara Oct 2025

Development Of Natural Product Analogs As Therapeutic Agents, Jacob Mara

Theses and Dissertations

Cancer stem cells (CSC) are cancer cells in a tumor mass that may self-renew and develop into various cell types, resulting in a heterogeneous tumor. CSCs have been shown to have a role in many facets of cancer formation, including tumor genesis, proliferation, and metastatic activity. They are also implicated in chemotherapeutic treatment resistance and the recurrence of some malignancies. Based on these capacities, CSCs have been identified as the next target for cancer therapy and control. Salinomycin's potential for therapeutic use based on ongoing research, as well as the synthesis of its derivatives and their biological activity, will also …