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 192 for “"Molecular structures"”.
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Modeling Molecular Structures with Intrinsic Diffusion Models
… model not a single but a whole distribution of structures for every molecular system. This thesis proposes Intrinsic Diffusion Modeling, a novel approach to this problem based on combining diffusion generative models with scientific knowledge about the flexibility of biological complexes. The …
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Using Language Models to Understand Molecular Structures
In data rich modalities such as text and images, large foundation models have demonstrated remarkable capabilities. However, in life sciences, datasets of comparable scale are prohibitively costly to assemble, pointing towards the imperative need to leverage advances in language modelling to …
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Improving Generative Models for 3D Molecular Structures
… for navigating the high-dimensional space of molecular structures. Such models must be designed carefully to respect the rotation and translation symmetries of molecules. In this thesis, we first provide an overview of existing methods and techniques in this rapidly developing field. Next, we …
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Dynamics in Molecular Structures: Instabilities, Transport, and Transformation
The appendices list all of the computer codes developed in this work.
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The crystal and molecular structures of some bioinorganic compounds
In this thesis are presented the results of X-ray structural studies of seven metal-containing crystalline compounds. In some cases, the ligands associated with the metals are themselves biologically active; in other cases, the compound as an entity, rather than any constituent, is of direct or …
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Rotational spectra and molecular structures of organometallic and organic molecules
… spectra, electronic charge distributions and molecular structures of organometallic and organic molecules, using high-resolution pulsed beam Fourier transform microwave spectroscopy (PBFTMS) and computational methods. High-resolution rotational spectra and structural parameters were obtained …
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Crystal and molecular structures of acetamidinium tetrachlorocobaltate and acetamidinium tetrachlorocuprate, The
Includes bibliographical references.
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The crystal and molecular structures of some transition metal-barbiturate complexes
This thesis describes the synthesis and X-ray structural investigation of four complexes of the type M(II)(barb)₂L₂ where M is a transition metal, barb is the anion of a substituted barbituric acid and L is an organic base. These compounds are of importance in the clinical detection and …
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INFLUENCE OF MOLECULAR STRUCTURES ON THE PROPERTIES OF COMPLEMENTARY SEMICONDUCTING POLYMER BLENDS
… Chapter four focus on the influence of the molecular weight of the tie chain polymer on the charge carrier mobilities of the complementary semiconducting polymer blends. The result shows that although for the tie chain polymer itself, molecular weights higher than a certain region leads to …
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Electronic and Molecular Structures of Metal-Quinone and Iron Porphyrin Perchlorate Complexes
Made available in DSpace on 2014-12-13T20:10:48Z (GMT). No. of bitstreams: 1 8009072.pdf: 5725892 bytes, checksum: aba346defda74d88b84157393db1bd81 (MD5) Previous issue date: 1979
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Investigating interfacial liquid molecular structures using electrochemical 3-dimensional atomic force microscopy
The interfacial liquid molecular structure forming spontaneously at the solid liquid interface exists in a wide variety of natural and engineered systems. This microscopic structure plays an important role in governing the macroscopic properties of these materials systems. Particularly in …
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The influence of various molecular structures on the elimination maximum of fatty acids
… unobstructed-path distillation, and molecular distillation. Conventional vacuum distillation employs standard equipment under relatively high vacuum conditions. For unobstructed-path distillation, the equipment is modified so that the vapor path between the evaporating and condensing …
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The microwave spectra and molecular structures of N-fluoroformyliminosulfur difluoride and pentafluorosulfanyliminosulfur diflouride
The investigation of the rotational spectra of fluoroformyliminosulfur difluoride, SF2NCOF, and pentafluorosulfanyliminosulfur difluoride, SF2NSF5 , was undertaken to determine, from the experimental moments Q.f inertia, the number and type of positional isomers and the bonding parameters. SF2NCOF …
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Use solid-state NMR to study the molecular structures of disease-associated peptide aggregates
… magnetic resonance (ssNMR) to characterize the molecular structures of different types of aggregates formed by disease-associated proteins or peptides. In this thesis, we study three aggregate samples to reveal the structural information related to their molecular arrangements, aggregating …
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Characterization of the Electronic and Molecular Structures of Transition Metal Semiquinone and Catecholate Complexes
Quinones interact with transition metal ions in biological electron transfer processes such as photosynthesis and the respiratory electron transport chain. Two types of quinones exist, paraquinones and orthoquinones, however, only transition metal-orthoquinone complexes were studied. Orthoquinones …
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MASS SPECTROMETRIC INVESTIGATIONS OF STRUCTURALLY DIAGNOSTIC ION-MOLECULE REACTIONS AND OF MOLECULAR STRUCTURES OF ASPHALTENES
… (MS/MS) has proven to be a powerful tool for the molecular-level characterization of components of complex mixtures due to its ability to study ionized molecules with high sensitivity, selectivity and specificity. By combining MS/MS with liquid chromatography (LC) to enable front end separation of …
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The effects of molecular structures and reactant temperatures on soot formation in a coflow laminar flame
… under various conditions. The effects of molecular structures of alkylbenzenes on soot formation in a coflow laminar flame are presented in Chapters 3, 4, and 5 of Part I. It is shown that 1,2,4-trimethylbenzene has a greater sooting tendency than n-propylbenzene because the former forms …
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Solution equilibria of the methyldopacopper (II) system and the crystal and molecular structures of selected compounds
The contents of this thesis are essentially in two parts. The first deals with solution studies relating to the methyldopa-copper(II) system and its relevance to medicinal chemistry, a full abstract of which is given on page 1 of the main text. The second part describes five single crystal x-ray …
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The molecular structures of chlorpromazine and thiethylperazine and a discussion of the action mechanism of the phenothiazine derivatives
… undertaken with the eventual hope of correlating molecular structure with psycho-pharmacological properties. It seems likely that in seeking the precise mechanism of action of the drugs, the problems must be "viewed through the glasses of the submolecular". (Szent-Gyorgyi, 1960). Section D gives a …
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