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.
Results
Showing 1 to 20 of 94 for “"Molecular Design"”.
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Molecular Design of Crosslinked Copolymers
A complete methodology for the computational molecular design (CMD) of crosslinked polymers is developed and implemented. The methodology is applied to the design of novel polymers for restorative dental materials. The computational molecular design of crosslinked polymers using optimization …
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Using Molecular Design to Influence Intermolecular Interactions
This thesis describes the impact of molecular design on intermolecular interactions. Chapter 2 explores tuning the properties of contorted hexabenzocoronene (HBC) derivatives to improve photovoltaic performance. First, the interaction between contorted HBC derivatives with varying degrees of "bowl" …
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Molecular design for controlling morphology in organic electronics
… of the polymers reveals a correlation between molecular packing and charge carrier mobility. Chapter 4 discusses strategies to enhance conjugation in organic electronic materials, using 2,5-di(thiophenyl)-N-arylpyrrole (SNS) as a model system. The first section describes synthetic routes to …
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Molecular design of ordering transitions in block copolymers
… copolymers (BCP's) to microphase separate at the molecular level, producing a wide array of ordered nanostructures, is of particular interest from an engineering standpoint due to the unique mechanical, optical or electrical properties that ensue. Upon considering the potential applications of …
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Oral Drug Delivery -- Molecular Design and Transport Modeling
… modeling approach, which could explore the design space rapidly, reduce uncertainty and make better, faster and safer decisions, fits into the overall goal and complements the product development process. Our research focuses on the early preclinical stage of the drug development process …
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Molecular Design and Structural Optimization of Nanocellulose-Based Functional Films
The present work is focused on molecular design and structural optimization of nanocellulose-based functional films. Since nanocellulose can be modulated and designed at the molecular level, tunable chemistry and functionalization of nanocellulose can offer much richer materials properties and more …
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COMPUTER-AIDED MOLECULAR DESIGN AND MODELING OF TUBULIN TARGETING AGENTS
… project is to apply a series of computer-aided molecular design techniques to thoroughly develop new tubulin binding agents and to explore at an atomic level the dynamics of their interactions when in complex with tubulin. This will facilitate further studies of MTs and MT-associated proteins …
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Molecular design of nanoparticle-based delivery vehicles for pneumonic plague
… described in this dissertation focuses on the design of polyanhydride nanoparticles that function as both adjuvants and long-term antigen delivery vehicles in order to improve vaccination, specifically for biodefense-related applications. Chapter 1 is an introduction into the threat of …
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Molecular design interactions : material synthesis for human interaction with fluids
… illustrations] Figure 0-1. Key elements within a Molecular Design Interactions interaction loop. Be it information embodied within rain, the oceans, a dinner plate, or human tears; the flow of information through fluids provides insights into the biological and chemical states of systems. Yet a …
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Thermally Activated Delayed Fluorescence Emitters: Molecular Design, Photophysics, and Sensing Application
… reverse intersystem crossing, and TADF, molecular design strategies aimed at controlling charge-transfer (CT) character and the singlet–triplet energy splitting (ΔEST) are discussed. A family of carbazole-coumarin derivatives is synthesized and systematically characterized using …
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Advancing Artificial Intelligence for Efficient and Synthesizable In-silico Molecular Design
… a more systematic and efficient approach to molecular discovery, enabling the design of novel functional molecules tailored to specific needs and accelerating the development of solutions to urgent issues in health, sustainability, and energy. This thesis presents algorithmic advances in …
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Enhancing materials for fuel cells and organic solar cells through molecular design
… focuses on engineering materials with customized molecular structure for enhancements in specific properties. Herein, new organic materials are designed and synthesized to enhance selected properties for applications in fuel cells and solar cells. In chapter 1, triptycene poly(aryl ethers) are …
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Geometric representation learning for chemical property prediction, structure elucidation, and molecular design
Molecular representation learning has revolutionized computer-aided chemistry by enabling the automatic extraction of arbitrarily complex patterns from datasets of (potentially labeled) molecular structures via deep neural networks. In predictive chemistry, deep learning is increasingly being used …
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The molecular design of a new solvent for the absorption of carbon dioxide
… a solvent is selected from considerations of its molecular structure by applying recently published methods of predicting gas solubility from the molecular groups which make up the solvent molecule. The removal of the acid gases of carbon dioxide and hydrogen sulfide from methane or hydrogen was …
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Chiral macromolecules bearing configurationally ordered dipolar functional groups: Molecular design, synthesis and phases
The molecular attributes which govern the formation and structure of ordered phases in polymeric materials are poorly understood. This work studies the relationship between configurational order among dipolar functional groups bound to a semirigid polymer backbone and the nature of the condensed …
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Molecular Design and Mechanistic Characterization of Glycoside Hydrolases using Computational and Experimental Techniques
… different computational techniques, such as Molecular Dynamics (MD), Molecular Docking, Quantum Mechanics (QM) and hybrid Quantum Mechanics and Molecular Mechanics (QM/MM), along with several site-directed mutagenesis and in vitro assays have been applied to the study and design of the …
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Perturbation Modeling for Molecular Design of Protein Tyrosine Kinase Inhibitors using Unsupervised Machine Learning
… that are structurally adjacent to the various molecular scaffolds of SRC Kinase Inhibitors. Our findings also suggested that these vi molecules exhibit chemical and drug-likeness similarity to known SRC Kinase Inhibitors, displaying potential for synthetic and therapeutic benefits. Further …
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Modulated Magnetic Field Effects, Molecular Design, and Indigoids: A Mechanistic Study of Singlet Fission
… We explore these new, versatile, potential molecular families for their singlet fission capability. Furthermore, we discuss an alternative molecular design principle for creating singlet fission candidates with greater photostability, which may then be applied to other molecular families in …
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Molecular design of conjugated polymers for the control of conformation, electronics and self-assembly
The design, synthesis and characterization of organic electronic materials, in particular luminescent conjugated polymers, with structural motifs that allow for the controlled modulation of their photophysical properties are presented. In Chapter 1, the synthesis of new heterocyclic …
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