Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 110 for “"Chemical Reactivity"”.
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Predictive Modeling of Chemical Reactivity for Sustainability
Predicting and controlling chemical reactivity is key to sustainable material and process design. However, modeling reactivity at scale remains challenging due to the computational demands of quantum chemical methods and the complexity of reaction mechanisms. This thesis explores how …
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Plasmon Directed Chemical Reactivity and Nanoparticle Self-Assembly
… catalysis, self-assembly, and photocleavable chemicals.
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TWO-DIMENSIONAL CRYSTALS ON SUBSTRATES: MORPHOLOGY AND CHEMICAL REACTIVITY
… influences such as electric fields, light, chemical adsorbates, defects, and stress. This dissertation aims to understand, as a fundamental step toward their application, the response of two-dimensional crystals to such external perturbations imposed by supporting substrates. First, the …
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Chemical Reactivity and Regioselectivity of Trimetallic Nitride Endohedral Metallofullerenes
… This dissertation addresses the chemical reactivity and regioselectivity of TNT EMFs. Based on the extraordinarily high stability of TNT EMFs relative to empty cage fullerenes and classic endohedral metallofullerenes, macroscopic quantities of high purity TNT EMFs were obtained …
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The effects of ion bombardment on the chemical reactivity of GaAs(100)
The effects of ion bombardment on the chemical reactivity of GaAs(100) were investigated by X-ray photoelectron spectroscopy. The enhancement in reactivity was shown to be related to the energy and mass of the bombarding ion. The oxidation results were compared to chemically cleaned (1:1 …
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Chemoselective and Stereoselective Exploration of the Chemical Reactivity Space of Castagnoli-Cushman-Derived Allylic Lactamoyl Esters: Application to the Synthesis of Aza-Polycyclic Architectures
The synthesis and evaluation of structure-activity relationships of saturated nitrogen heterocycles is the focal point of various pharmaceutical companies thanks to the high biological activity of previously isolated azacycles. Here, we describe an operationally simple and highly efficient approach …
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Structure of cathode-electrolyte interfaces and correlation with ionic conductivity in Solid Oxide Fuel Cell devices
… has been used in order to investigate the chemical compatibility between different promising cathode and electrolyte materials for It-SOFC (Intermediate Temperature-Solid Oxide Fuel Cell) application, in order to evaluate how the chemical reactivity can affect the fuel cell performance. The …
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First-principles density functional theory study of sulfur oxide chemistry on transition metal surfaces
… theory (DFT) computations, focusing on the chemical reactivity and selectivity in sulfur poisoning chemical processes that address environmental concerns. The systematic approach we establish can be extended to general computational studies of small gas-phase molecules interacting with …
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Method development in chemical and biological selection platforms Part one: Reaction mining: A platform for the discovery of novel chemical reactivity Part two: Synthetic platforms for the characterization and targeting of viral RNA-capping enzymes
Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2026-05-01
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Measurement and kinetic analysis of complex ion-molecule reactions influenced by multiple electronic surfaces.
… ions, are fundamental to understanding complex chemical reactivity paradigms that can help shed light on the behavior of bulk and extended materials. Kinetic studies are particularly revealing as these elucidate mechanistic and dynamic features that would otherwise be impossible to determine. …
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First principles study of effect of surface structure on chemical activity of Pt electrocatalysts in fuel cells
… relationship between surface structure and chemical reactivity as electrocatalysis occurs on its surface. However, in spite of concerted experimental and theoretical research over the last decades, the detailed mechanism is still in debate. This thesis explores a structural sensitivity of …
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Highly Sensitive and Selective Gas Sensors Based on Vertically Aligned Metal Oxide Nanowire Arrays
… large surface area and massively-diversified chemical reactivity, three dimensional (3D) metal oxide nanowire arrays were used as the active materials for gas detection. Metal oxide nanowire arrays share similar 3D structures as the array of mammal's olfactory receptors and the chemical …
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Indices de reactividad y selectividad para caracterizar moléculas, clusters y reacciones químicas
… Functional Theory to the study of molecules, chemical reactions and copper clusters and to propose theoretical models of chemical reactivity from the calculation of specific portions of the potential energy surface. It is shown that principles of chemical reactivity and descriptors based on …
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Molecule surface triangulation from alpha shapes
Questions of chemical reactivity can often be cast as questions of molecular geometry. Common geometric models for proteins and other molecules are the space filling diagram, the solvent accessible surface and the molecular surface. In this thesis we present a new approach to triangulating the …
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The Development of a Fragment-Based in silico Profiler for the Prediction of Thiol Reactivity and Toxicity
… to replace its use of experimental animals in chemical risk assessment with alternative methods. This is due to the introduction of the REACH legislation and the seventh amendment to the cosmetics directive. Such alternative methods include the use of in vitro (cell culture/tissue etc.), in …
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Converting coconut husks into binderless particle board.
… underutilized resource. Coconut pith has chemical reactivity due to its high lignin and phenolic content and can be hot-pressed into binderless particle board with excellent commercial potential. This initial investigation into proof of concept and production details determines the key …
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Influence of Operational Characterization Methods on DOM Physicochemical Properties and Reactivity with Aqueous Chlorine
The physicochemical properties and chemical reactivity of dissolved organic matter (DOM) are of tremendous practical significance in both natural and engineered aquatic and terrestrial systems. DOM is frequently extracted, fractionated, and concentrated from environmental samples using a variety of …
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Synthetic applications of the aza-Achmatowicz rearrangement
… chemoenzymatic method utilizing papain. The chemical reactivity of these heterocycles has been thoroughly explored, and utilized in the synthesis of (+)-desoxoprosopinine, deoxyazasaccharides, izidinie alkaloid systems, $\beta$-lactams, and unusual amino acids.
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