Chemistry Commons^™

Elucidating The Structure And Binding Nature Of Thianaphthene Dimers Using Gas-Phase Infrared Spectroscopy, Gaia Zucali, Vincent J. Esposito, Sandra Brünken, Piero Ferrari

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Crucial for many biological systems, in astrochemistry, and for fundamental chemistry in general, the conformations adopted by weakly bound complexes of polycyclic aromatic hydrocarbons (PAHs) have been the focus of debate for decades. Still, there are great challenges in forming such complexes in the laboratory, measuring accurate spectroscopic information sensitive to structure, and computing molecular properties for systems subtly bound by dispersive interactions. Here, we employ a combination of gas-phase infrared spectroscopy with extensive density functional theory (DFT) calculations to unambiguously determine the preferred conformation adopted by dimers of neutral thianaphthene, a PAH composed of one six- and one five-membered …

Eco-Assisted Ultrasonic Synthesis, Characterization, And Electrical Conductivity Study Of Polyaniline/ Silica@Fe3o4 Q1 Nanocomposites, Ali Salim Shaway, Kholoud Dham Khamkheem, Jawad Kadhim Abaies, Athra G. Sager

Karbala International Journal of Modern Science

وفي هذه الدراسة الصوتية، أصبحت السيليكا المُنتجة بأكسيد الحديد (Fe₃O₄) ومركبات نانوية قائمة على البولي أنيلين مُطعّم بنسبة 5-15% من السيليكا المُعزز للحديد (Fe₃O₄). وأكملت نهائيا ماء أنيلين والمركبات العلمية المتنوعة الارتباط باستخدام تقنيات FT-IR وUV-Vis وXRD وSEM وTEM. وأحدثت نتائج XRD أن حجم جسيمات البولينج أنيلين الناي (PANI) يبلغ 55.5. مكثف هذا الحجم إلى 45.2 عند تطعيم بولي أنيلين بنسبة 15% وزناً من السيليكا المُغلفة بأكسيد الحديد (Fe₃O₄) مُحضّرة بطريقة جيدة بشكل جيد، مما يميل إلى التمدد بشكل ثابت في تشكيل المركب المتباين المنظم. ضاقت النطاق البصري من 3.2 إلى 2.5 إلكترون فولت مع زيادة نسبة المطعّم، مما يشير …

Asphalt Pavement Rejuvenation Investigated By Nuclear Magnetic Resonance Relaxometry, Catherine Skaggs

Miners Solving for Tomorrow Research Conference

Asphalt is a relatively inexpensive material commonly used for road pavements; however, asphalt ages from exposure to oxygen and UV radiation, leading to loss of elasticity, which leads to cracks and potholes. To slow or reverse asphalt aging, pavement preservation treatments are in use. It’s unclear whether these treatments truly rejuvenate the pavement structure or merely offer a short-term benefit. Nuclear Magnetic Resonance (NMR) relaxometry is an analytical technique that uses the recovery of excited nuclear magnetization as a parameter to gain insights into molecular environments. Recovery-time distributions gathered from asphalt materials show differences between regular and rejuvenated asphalt samples, …

Non-Redundant Rovibrational Hamiltonians By Molien Generating Functions And Gröbner-Basis Reduction, Leandro Ajo

University Libraries Undergraduate Research Award

High-resolution molecular spectroscopy requires an effective Hamiltonian whose operator content is both complete, containing every term allowed by molecular symmetry and nonredundant, free of any algebraically dependent operators that would cause ill-conditioned parameter fits. Traditional derivations based on Van Vleck contact transformations satisfy neither criterion automatically. This paper develops a rigorous, algorithmic pipeline that guarantees both properties simultaneously. Starting from the permutation– inversion (PI) group GPI of a molecule (Longuet-Higgins, 1963), we apply Molien’s theorem (Molien, 1897) to the symplectic normal-coordinate representation to obtain the vibrational generating function Φvib(t); integrate over the Haar measure of SO(3) (Weyl, 1946) to obtain …

Co-Ordination Driven Heteroleptic Self-Assembly Of Naphthalene Diimide And Aromatic Dicarboxylate, Rosanna Jees, Kennedy Kuchta, Joshua Do, Erendra Manandhar

Posters - 2026

Co-ordination driven self-assembly is a powerful tool to construct supramolecular co-ordination complexes (SCCs) with predictable and well-defined molecular structures. Fujita, Stang, Newkome, & others have developed novel methodology to synthesize 2D & 3D Metallo-supramolecular structures, such as triangles, cubes, and octahedrons. These have potential applications for optical materials, sensing, catalysis, light harvesting & emissions due to the structures’ well-defined cavity and easy functionalization at the periphery position of ligands.1–4 SCCs with various functional groups, fluorophores, and chromophores, like crown ethers, carbazoles, fullerenes, and dendrimers, have been reported through self-assembly, yet naphthalene-diimide (NDI)-based macrocycles and cages are limited. This project focuses …

Competitive Reaction Pathways In The Fully Green Synthesis And Surface Modification Of Silver Nanowires Under L-Ascorbic Acid-Limited Conditions, Finley Neal

Honors Theses

Silver nanowires (AgNWs) are critical building blocks for transparent conductive films (TCFs) in flexible electronics, yet their commercial viability is hindered by environmentally hazardous, energy-intensive synthesis methods and limited intrinsic chemical stability. This study investigated a fully green, room-temperature (25℃) batch synthesis of pristine AgNWs using tannic acid as a biodegradable dual reducing and capping agent under strict kinetic pH control (pH 1.25). To enhance oxidative resistance, a subsequent surface modification protocol was evaluated to deposit a protective palladium (Pd) shell using L-ascorbic acid (LAA) as a secondary reducing agent. The pristine green synthesis yielded one-dimensional Ag nanostructures with a …

Steric And Electronic Considerations Of Ester Hydrolysis: Updating A Longstanding Physical Organic Kinetics Experiment, Mara J. Aucoin

Chemistry Theses

A current, longstanding undergraduate physical chemistry kinetics experiment uses UV-Vis spectrophotometry to follow the hydrolysis of para-nitrophenyl acetate (NPA) with an imidazole (Im) catalyst. The catalyzed and uncatalyzed reaction paths can be studied simultaneously under pseudo first order conditions ([Im]>>>[NPA]). To obtain the rate constants for the catalyzed and uncatalyzed reactions, the concentration of imidazole is varied between reactions and then plotted against the observed rate constant (k_obs).This produces a linear line where the slope is equal to the rate constant of the catalyzed reaction (k_cat) and the intercept is equal to …

2026 Research Day Program, Lincoln Memorial University

Research Day

This program contains abstracts and presentation summaries from LMU's 2026 Annual Research Day conference.

Observations Of An Oscillatory Mechanochemical Reaction Between Tetrathiafulvalene And Chloranilic Acid, Alastair Deans

Physics Theses & Dissertations

Mechanochemistry is the study of chemical reactions driven by the input of mechanical en ergy in addition to thermal activation. Mechanochemical reactions from powders are carried out by manual grinding or milling using various types of ball mills, or in twin extruders. While mechanochemistry has great potential affording economically and environmentally advantageous “green” synthetic methods, a drawback is that its chemical mechanisms are not well understood. One example of such a reaction currently under study involves tetrathiafulvalene, an organic elec tron donor with two polymorphs (orange and brown), and chloranilic acid, an electron acceptor. Previous results show that neat grinding …

Anthrone-Based Dummy Molecularly Imprinted Polymer For The Selective Detection Of Fluorene And Phenanthrene In Simulated River Water, Aria Pinandita, Nurrahmi Handayani, Muhammad Iqbal, Untung Triadhi, Rusnadi Rusnadi, Samitha Dewi Djajanti, Muhammad Bachri Amran, Muhammad Ali Zulfikar

Makara Journal of Science

A dummy-template molecularly imprinted polymer (DMIP) was synthesized via precipitation polymerization using anthrone as a template analog for the selective analysis of low-molecular-weight polycyclic aromatic hydrocarbons (PAHs), specifically fluorene and phenanthrene. Styrene, benzoyl peroxide, and ethylene glycol dimethacrylate were employed as the functional monomer, radical initiator, and crosslinking agent, respectively. The synthesized polymers were characterized by Fourier-transform infrared spectroscopy, scanning electron microscopy, and particle size analysis. The imprinting factors were 1.16 and 1.09 for fluorene and phenanthrene, respectively, indicating enhanced affinity of the imprinted sites. High-performance liquid chromatography analysis following DMIP-based solid-phase extraction yielded recoveries of 91.49% ± 3.87% for …

Axial Sulfur-Coordination Engineering Boosting Fe–N–C Catalysts For High-Performance Proton Exchange Membrane Fuel Cells, Lin Lin, Xiu-Xuan Hou, Zhe-Chen Fan, Yi-Xuan Yin, Wei-Yi Zhao, Kai Wei, Yu-Die Zhou, Li-Na Hou, Ying Wang, Hao Wan, Jun-Jie Ge

Journal of Electrochemistry

Fe-N-C catalysts have long suffered from kinetically sluggish oxygen reduction reaction (ORR) due to excessive adsorption strength toward oxygen intermediates and low site utilization. Heteroatom doping effectively accelerates ORR reaction kinetics through electronic structure modulation of metal sites for optimal intermediate adsorption, while chemical vapor deposition (CVD) enhances the turnover frequency (TOF) of active sites. Herein, we developed an FeSNC catalyst featuring abundant FeS₁N₄ sites via a dual-precursor CVD strategy. Experimental and theoretical analyses revealed that S incorporation disrupts the symmetric coordination of active sites, which optimizes OH* adsorption energies from 0.212 eV to 1.194 eV. Moreover, …

Deciphering The Role Of Binder Reaction Exothermicity In Thermal Runaway Of Lithium-Ion Cells, Wen Wen, Jing-Hong Zhou, Hao-Tian Lu, Xing-Gui Zhou

Journal of Electrochemistry

Thermal safety associated with lithium-ion cells as power sources remains a critical industry concern. A comprehensive understanding of how internal exothermic side reactions contribute to temperature rise is fundamental for accurately analyzing thermal runaway processes and predicting the thermal safety of lithium-ion cells. While various side-reactions, such as decomposition of solid electrolyte interphase layer, reaction between anode materials and electrolyte, reaction between cathode materials and electrolyte, and electrolyte decomposition, have been identified as heat generation sources in previous studies, the quantification of these reactions remains insufficiently standardized. Particularly, the impact of heat generation from binder decomposition (most commonly polyvinylidene difluoride) …

Entropy Of Metal/Solution Interfaces: Thermodynamic Framework, Theoretical Models, And Roles Of Interfacial Water, Zeng-Ming Zhang, Zi-Xi Liang, Jun Huang

Journal of Electrochemistry

Entropy is a basic thermodynamic property of the electrical double layer (EDL) at metal/solution interfaces, yet, its definition, measurement, and theoretical treatment are dispersed in the literature, and, in some cases, ambiguous. In this paper, we revisit the thermodynamic theory of EDL, from which two variants of entropy, excess entropy and formation entropy, are obtained and compared. In terms of the formation entropy, two calculation routes are validated in the context of a primitive EDL model, namely, the Gouy-Chapman (GC) model. After clarifying the concepts and calculation routes, we investigate interfacial water effects on the EDL entropy, using a refined …

Extension Of The Local Vibrational Mode Theory To Periodic Systems, Filippo Bodo

Chemistry Theses and Dissertations

Over the years, vibrational spectroscopy was used to gain a deeper understanding of the electronic structure and the chemical bond in both molecular and periodic systems. In this framework, the Local Vibrational Mode Theory (LVMT), as first introduced by Konkoli and Cremer in 1998, provides a unique tool to quantify the strength of a chemical bond, and better interpret the molecular vibrational spectra, thanks to the adiabatic force constants ($k^a$) and the composition of normal modes (CNM). While LVMT was originally developed for molecular systems, its application to periodic solids has remained limited. This thesis presents a complete and systematic …

Physical And Chemical Study Of Interaction In The Urea–Valine System For The Creation Of Modified Liquid Nitrogen Fertilizers, Suvonkul Erkhanovich Nurmonov, Saydullo Khamidovich Azimov

Chemical Technology, Control and Management

This study reports the results of a comprehensive physicochemical investigation of the urea–L-valine binary system, conducted to validate its potential as a modified base for liquid nitrogen fertilizers.

By utilizing the methods of isomolar series, visual-polythermal analysis, X-ray phase (XRD) and single-crystal X-ray diffraction (SC-XRD), synchronous thermal analysis (TGA/DTA), and FT-IR spectroscopy, it was determined that the interaction between components in both aqueous solutions and the solid phase results in the formation of molecular associates stabilized by hydrogen bonds, without the formation of new stoichiometric compounds.

The concentration and temperature limits of the system's stability were defined, revealing a reduction …

Intramolecular Nonbonding Interactions And Geared Phenyl Twisting In Para-Disubstituted 1,4-Diphenylazines: Electron Correlation Effects On Molecular Conformations And Enantiomerization, Kaidi Yang, Harmeet Bhoday, Rainer Glaser

Chemistry Faculty Research & Creative Works

The results are reported of potential energy surface (PES) analyses of six symmetrical azines Y_p − Ph − RC=N − N=CR − Ph − Y_p, namely, the benzaldehyde azines 1H, 2H, and 8H with R = H and the acetophenone azines 1M, 2M, and 8M with R = Me. The Y substituents Cl (1), Br (2), and Me (8) were studied because sets of polymorphs I (C2-symmetry, azine twist τ ≈ 135 ± 10°, disrotatory phenyl twists ϕi ≠ 0°) and II (Ci-symmetry, τ = 180°, conrotatory ϕi ≠ 0°) were crystallized for these three azines. The …

Current Research Progress On Electrode Materials For All-Vanadium Redox Flow Batteries, Wen-Qi Wang, Jie Jin, Li-Min Wang, Xin-Yue Liu, Tao Cheng, Yong Hou, Han Xue, Zhi-Yu Wang, Bo Liu, Jia-Bao Liu, Xu-Bin Lu

Journal of Electrochemistry

The redox active species in all-vanadium redox flow batteries (VRFBs) reside in the electrolyte, while the heterogeneous reactions occur on the electrode surface; the electrode is therefore the decisive platform for dynamic adsorption, electron transfer, and ion conversion, especially for the VO²⁺/VO₂⁺ and V²⁺/V³⁺ couples. One of the major challenges for VRFBs is the slow charge transfer in VO²⁺/VO₂⁺ and V²⁺/V³⁺ reactions, mainly caused by poor catalytic performance of electrodes and weak adhesion of catalysts to electrodes. This review focuses on the key challenges and recent …

Triphenylmethane-Derived Levelers For High-Speed Redistribution Layer Copper Electroplating Of Tailored Surface Morphologies, Zi-Hao Song, Wei-Bin Wang, Xiao-Hui Liu, Xiao-Min Han, Yi Zhou, Rui Huang, Yan-Xia Jiang, Zhe Li, Xiao-Wei Liu, Mei-Ling Xiao, Hong-Gang Liao, Wei-Lin Xu, Rong Sun

Journal of Electrochemistry

Redistribution Layer (RDL), composed of layered dielectrics and electroplated copper materials, is a basic structure to rearrange numerous I/O pads on the chip surface in wafer-level advanced packaging. As the key chemicals in electrolyte baths, electroplating additives have undergone continuous development to meet the industrial needs for high-speed and fine-line/fine-pitch applications. Meanwhile, the intricate relationships between additive chemical structures and electroplated copper properties are yet to be well understood. In this work, a pair of triphenylmethane-based dye molecules, i.e., gentian violet (GV) and methyl green (MG), was comparatively investigated as levelers for high-speed RDL copper electroplating. Compared to GV, significantly …

Control Of Pore Nucleation And Rearrangement Kinetics During Aluminium Anodizing In Phosphoric Acid Electrolyte, Ilya V. Roslyakov, Nikita A. Shirin, Dmitry M. Tsymbarenko, Sergei N. Pavlov, Sergey E. Kushnir, Nikolay V. Lyskov, Kirill S. Napolskii

Journal of Electrochemistry

Anodic aluminium oxide (AAO) porous films with an interpore distance of several hundred nanometers are of great interest due to their unique interaction with visible and near-infrared light, and high thermal stability up to 1500 °C. These porous films are prepared by aluminium anodizing at high voltages in weak acids, leading to a slow kinetics of initial stages of porous structure formation. Here, we propose an approach to accelerate AAO formation in electrolytes based on weak acids such as phosphoric acid. Aluminium foils, pre-patterned using first anodizing under different conditions and subsequent selective dissolution of a sacrificial AAO layer, were …

An Electrochemiluminescence-Based Arsenic (Iii) Sensor Using Luminol On Screen-Printed Gold Electrodes, Harmesa Harmesa, Isnaini Rahmawati, Andrea Fiorani, Yasuaki Einaga, Eny Kusrini, A’An Johan Wahyudi, Asep Saefumillah, Tribidasari A Ivandini

Journal of Electrochemistry

Electrochemiluminescence (ECL) of luminol has been studied on a screen-printed gold electrode for a simple and sensitive detection of arsenic ions (As(III)). Cyclic voltammetry (CV) was applied as the proposed technique to study luminol’s electrochemical behavior and to evaluate the arsenic’s effect in the ECL system, while hydrogen peroxide (H₂O₂) served as a co-reactant to enhance luminol’s light emission under alkaline conditions. To achieve optimal electrode performance, key parameters including pH, scan rate, and the concentrations of H₂O₂ and luminol were carefully optimized. The presence of As(III) induced a quenching effect on the …

Effects Of Varying Ph, Temperature, And Sucrose Concentration On The Activity Of Invertase Enzyme, B. Rainwater, S. Pratihar

Journal of the Arkansas Academy of Science

The purpose of this research is to study the factors that affect the enzymatic activity of invertase, extracted from baker’s yeast, on hydrolysis of sucrose in aqueous medium. Invertase, a glycoprotein, is an enzyme in the glycoside hydrolase family. It catalyzes the hydrolysis of sucrose producing equimolar mixture of a-D-glucose and b-D-fructose. Invertase shows high affinity for the substrate, and is capable of both cleaving the glycosidic linkage in sucrose and transferring ab-D-O-fructofuranoside residue to an acceptor substrate. (Toledo et al. 2019). A detailed mechanism of the action of invertase was postulated by Shall et al. (Shall et al. 1971). …

Long-Range Fit: A Software Package For The Representation And Study Of Long-Range Molecular Interactions, Adrian L. Batista-Planas, Ernesto Quintas-Sánchez, Richard Dawes

Chemistry Faculty Research & Creative Works

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions with electrostatic, induction, and dispersion as the main components play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly …

Design Of Lithium-Based Battery Electrolyte Compositions For Extreme Operating Conditions Using Alternative Solvents, Co-Solvents And Additives, Michael J. Keating

Dissertations, Theses, and Capstone Projects

Lithium-ion battery utilization is widespread due to relatively high capacity and long cycle life. Advanced technologies have specific demands of their energy storage devices that traditional Li-ion batteries are unable to meet. Lithium-ion batteries utilize a graphite anode which has a limited theoretical capacity. Traditional lithium-ion batteries also utilize flammable solvents in their electrolyte mixtures. Due to the flammable electrolyte, lithium-ion batteries are not considered practical for large scale applications. Additionally, the lithium-ion battery has a narrow optimal operating temperature window. The temperature limitation of lithium-ion batteries leads to issues for many applications such as operating in extreme temperature environments, …

A Computational Study Of The Chemomechanics Of Paracetamol Polymorphs: Towards Improving Drug Tabletability, Karim Nader Samra

Theses and Dissertations

The mechanical properties of pharmaceutical crystals are of great importance in tablet manufacturing. Also, knowing the mechanical properties of different polymorphs of the same crystal can reduce the overall production cost. In this study, computational work was done via performing density functional theory calculations on 3 paracetamol crystal polymorphs Form I, II, and III. Understanding the chemical bonding helps in predicting the key elastic properties for different crystallographic directions. In Form II, lattice vector C is dominated with the intermolecular hydrogen bond OH…O giving it the stiffest Young Modulus and the least Poisson’s ratio. Then comes the A-Axis which contains …

Development Status And Existing Problems Of Ion-Solvation Membranes For Electrolysis Of Water, Zheng-Yuan Zhou, Yu-Tao Sun, Zheng-Bang Liu, Chuan-Zheng Wang, Yong-Nan Zhou, Xi Luo, Tian-Chi Zhou, Jin-Li Qiao

Journal of Electrochemistry

Ion-solvaing membranes (ISMs) have received extensive attention in recent years as a key component in electrochemical energy conversion and storage devices. This article provides an overview of structural composition, performance advantages, research progress, ion conduction mechanism and existing issues of ISMs, primarily classifying them according to the matrix structure. A detailed analysis of performance enhancement methods, key performance indicators of ISMs and performance influencing factors is also presented. The article contributes to further optimizing the design and application of ion-solvation membranes, providing theoretical support for the development of fields such as hydrogen production through electrolysis of water and electrochemical energy …

Iron-Involved Orr Electrocatalysts Under The Lens Of In-Situ/Operando Mössbauer Spectroscopy, Sumbal Farid, Jun-Hu Wang

Journal of Electrochemistry

Exploring cost-effective and efficient catalysts for oxygen reduction reaction (ORR) poses a significant challenge, especially in the pursuit of alternatives to precious metals like platinum. Significant advancements have driven electrochemists to develop efficient ORR catalysts using abundant materials, particularly iron (Fe)-based, known for their exceptional performance in ORR. While the crucial function of Fe in boosting ORR catalytic activity is recognized, the connection between material attributes and catalytic performance remains enigmatic. Understanding the dynamic processes involved in oxygen electrocatalysis is paramount for designing precious-metals-free ORR electrocatalysts. Mössbauer spectroscopy stands out as a powerful technique for deciphering the structural characteristics of …

The Ntp Anode For Aqueous Sodium Ion Batteries: Recent Advances And Future Perspectives, Ming-Li Wang, Xue-Ying Su, Zheng-Xiang Shan, Shu-Zhe Yang, Heng-Rui Guo, Hao Luo, Dong-Liang Chao

Journal of Electrochemistry

Aqueous sodium-ion batteries (ASIBs) have attracted great attention in aqueous batteries due to their merit of high safety. However, the constrained work potential and insufficient chemical stability of anode materials in aqueous electrolytes hinder the large-scale application of ASIBs. Sodium titanium phosphate, NaTi₂(PO₄)₃ (NTP), is considered one of the most promising anode materials for ASIBs due to its excellent electrochemical performance and tunable structure. Recently, great achievements have been made in the development of NTP, however, a comprehensive review of existing studies is still lacking. This article firstly introduces the basic properties of NTP and …

Carbon Supported Octahedral Ptni Nanoparticles (Oct-Ptni/C) As A Cathode Catalyst For Proton Exchange Membrane Fuel Cells (Pemfcs) With Improved Activity And Durability, Zi-Wei Feng, Hai-Zhong Chen, Xiao Duan, Ling Tang, Yun-Kun Zhao, Long Huang

Journal of Electrochemistry

Proton exchange membrane fuel cells (PEMFCs) are considered as a promising renewable power source. However, the massive commercial application of PEMFCs has been greatly hindered by their high expense and less-satisfied performance mainly due to the sluggish oxygen reduction reaction (ORR) kinetics even on state-of-the-art Pt catalyst. Octahedral PtNi nanoparticles (oct-PtNi NPs) with excellent ORR activity in a half-cell have been widely studied, while their performance in membrane electrode assembly (MEA) has much less reported. Herein, we investigated the MEA performance using the carbon supported oct-PtNi NPs (oct-PtNi/C) as the cathode catalyst. Under the mild acid washing condition, the surface …

Applications For The Quasi-Atomic Orbital And Constrained Density Functional Theory Methods On Catalytic Reactions, Alvaro David Loaiza Orduz

LSU Doctoral Dissertations

Selective activation of C–O, C–H, and C–C bonds underpins biomass upgrading, alkane functionalization, and CO₂ conversion. Despite their importance, the electronic factors governing catalytic performance remain incompletely understood, and many industrial processes still rely on empirical trends or material-specific observations. This dissertation addresses this gap by applying density functional theory (DFT), thermodynamic decomposition, and electronic-structure analysis to identify unifying principles of reactivity across transition-metal phosphides, vanadate oxides, copper-based electrocatalysts, and mixed IrO₂–RuO₂ layers. This work examines how charge transfer, orbital localization, and ligand-induced perturbations control reaction pathways in diverse catalytic systems. C–O bond scission in 2-methyltetrahydrofuran (MTHF) and methanol was …

Parameter-Free Determination Of Au Nanorod Dimensions Using Depolarized Dls And Genetic Optimization, Nehal Nupnar, Geofrey Nyabere, Claire M.B. Bolding, Kiril A. Streletzky, Michael J.A. Hore

Physics Faculty Publications

Gold nanorods (AuNRs) have received considerable attention for their distinctive optical properties and well-defined, low-polydispersity dimensions. These characteristics position them as promising candidates for diverse applications in imaging, sensing, and treating diseases. However, accurate characterization of AuNRs in their native solution state, which is crucial to many applications, presents many challenges─especially if AuNRs are coated with surface layers (e.g., surfactants or grafted polymers). When applied to AuNRs with functionalized surfaces, common techniques such as transmission electron microscopy (TEM), small-angle scattering, and dynamic light scattering (DLS) can present limitations such as small sample sizes, the inability to detect light elements, a …