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 6 of 6 for “"molecular synthesis"”.
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Hybridising Organic Chemical and Synthetic Biological Reaction Data for Molecular Synthesis
Computer-assisted synthesis planning (CASP) accelerates the development of organic synthetic pathways of complex functional molecules. CASP tools are usually developed from organic synthetic chemistry rules or the reaction data. However, synthetic biology offers a new degree of freedom through the …
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Spectroscopic study of photon, ion and electron stimulated molecular synthesis in astrophysical ices
… Energetic processing of ices and subsequent molecular synthesis in astrophysical environments, including icy Solar System bodies and grain mantles in the interstellar medium, are responsible for the observation of some of the molecular species found in space. Gas phase processes alone cannot …
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High oxidation state organometallics and their charge transfer materials
… been directed toward the systematic design and synthesis of highly oxidizing complexes. These complexes have been used as components in the molecular synthesis of solid state materials displaying cooperative electronic interactions. Complexes of the type CpVX$\sb3$ (Cp = …
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Algorithmic Approaches for Context-Informed Reaction Prediction
… industry and beyond by accelerating molecular synthesis. Computational approaches are becoming increasingly important, and an ecosystem of tools for understanding chemical reactions is under development with the ultimate aim of accelerating lab-based workflows. This thesis makes …
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The Efficient Computation of Field-Dependent Molecular Properties in the Frequency and Time Domains
… computation of dynamic (time-dependent) molecular properties is a broad field with numerous applications in aiding molecular synthesis and design, with a particular preva- lence in spectroscopic predictions. Typical methods for computing the response of a molecu- lar system to an …
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COMPUTATIONAL ENZYME ENGINEERING: FROM MOLECULAR MODELING TO MACHINE LEARNING
… rely on sustainable and efficient strategies for molecular synthesis, driving the growing importance of biocatalysis in modern life sciences. Enzymes, as highly selective and efficient natural catalysts, offer significant advantages for environmentally benign and carbon-neutral processes. However, …