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 10 of 10 for “"Inorganic crystal"”.
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Weighted Consecutive Ones Problems
… biology or the problem of finding clusters of inorganic crystal structure types. Finally computational results are presented which show that the branch-and-cut code provides a useful tool for tackling WC1P and WSC1P problems occurring in practice.
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Ordering in weakly bound molecular layers: organic-inorganic and organic-organic heteroepitaxy
… on the ordering of molecular thin films on crystalline substrates. Here, the term substrate either refers to inorganic crystal surfaces or highly ordered layers of another organic molecular species. In order to calculate the total interface potential of extended molecular domains, a new …
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Structure-Composition Relationships and Their Influence on Long Luminescent Lifetimes in Persistent Luminescent Phosphors
… (PersL) is an optical phenomenon found in inorganic materials, where a luminescent center, e.g., Eu2+ or Cr3+, is substituted into a host inorganic crystal structure, producing visible light on the order of minutes to hours. The mechanism driving PersL is generally agreed to arise from a …
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Self -Assembly Between Biomacromolecules and Lipids
… reacted with H 2S to template CdS nanorods with crystallographic control analogous to biomineralization. The strong electrostatic interactions align the templated CdS (002) polar planes parallel to the negatively charged sugar-phosphate DNA backbone, which indicates that molecular details of the …
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Machine Learning for Structural Characterization and Generation: Applications to Small-Angle Scattering and Electron Microscopy
… this thesis, in which a deep generative model of inorganic crystal structures is developed alongside a graph neural network to predict the properties of the generated structures. Finally, concluding remarks and avenues for future research are discussed in Chapter 7.
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Magnetic and Superconducting Materials Discovery: Employing Data Science, Natural Language Processing and Machine Learning
… informatics to the study and discovery of inorganic compounds that exhibit magnetism and superconductivity. In particular, the materials discovery process is viewed through the lens of data-mining and natural language processing, by which large databases of chemical properties and …
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Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries
… screening search from structures in the Inorganic Crystal Structure Database (ICSD), regions in the phase diagram are correlated to different ionic motifs and NMR chemical shielding is predicted from first principles. An electronic structure analysis of the Li-P and Na-P compounds is …
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Molecular Dynamics Studies of Interfacial Effects on Protein Conformation
… rely on the interaction of polypeptides with inorganic substrates. Molecular dynamics (MD) simulations provide a means by which these interactions may be examined in atomic-level detail, offering increasing speed and accuracy, as well as applicability to progressively larger system sizes and …
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Second-Order Nonlinear Optical Characteristics of Nanoscale Self-Assembled Multilayer Organic Films
… coefficient (14 pm/V) comparable to that of the inorganic crystal lithium niobate (30 pm/V). Thermal and temporal stability are important properties of electro-optic device implementation, and are demonstrated for CHISAM films. CHISAM films have remained stable at room temperature for more than …
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Development and characterization of a dual neutron and gamma detector
… measurements. The system consists of a single crystal mounted on a photomultiplier tube to detect simultaneously gamma radiation as well as thermal neutrons. A compact data acquisition system has been used for neutron and gamma discrimination. The system has been tested with different gamma …