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 51 for “"small organic molecules"”.
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New routes to enantioenriched substances through small organic molecules
In this thesis we will disclose the results obtained from the diastereoisomeric salt formation (n salt, p salt and p1,n1 salt) between non-racemic trans-chrysanthemic acid (trans-ChA) and pure enantiomers of threo-2-dimethylamino-1-phenyl-1,3-propanediol (DMPP). The occurrence of p1,n1 salt …
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Microfluidic systems for continuous crystallization of small organic molecules
… applications related to crystallization of small organic molecules. Crystallization is an important process in a number of industries, including specialty chemicals, food, cosmetics, nutraceuticals and, most importantly, pharmaceuticals. Most small molecule pharmaceuticals are isolated in …
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The synthesis and evaluation of small organic molecules as cholecystokinin antagonists
Cholecystokinin (CCK) is a peptide hormone, present in the alimentary and the CNS. It is the most abundant peptide in the brain. CCK has been implicated in a number of disorders. The link between CCK and anxiety was the basis for this research. A comprehensive discussion on the many types of CCK …
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Double resonance spectroscopy, coherence phenomena and energy transfer in small organic molecules
Contains fulltext : mmubn000001_162785208.pdf (Publisher’s version ) (Open Access)
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High harmonic generation and attosecond dynamics in small organic molecules and biomolecules
… theoretically describing interactions of molecules with intense laser pulses is challenging. Traditionally, describing such interactions requires the solution of the time-dependent Schr\"{o}dinger equation, but this approach is only feasible for the smallest molecular systems. An …
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Probing small organic molecules at the angstrom-scale in the scanning transmission electron microscope
Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2023-12-01
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Towards an Improved Method for the Prediction of Linear Response Properties of Small Organic Molecules
… theory calculations that incorporate solvent molecules explicitly in the quantum mechanical region. While considering several controllable parameters along which the system's optical rotation varies, we find that the sampling of the dynamical trajectory and the density functional chosen have …
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Structural studies of some polynuclear carbonyl clusters of ruthenium and osmium and their complexes with small organic molecules and hydrogen
X-ray analyses of fifteen carbonyl clusters of ruthenium and osmium have been completed which demonstrate several new aspects of cluster structure.
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Crystallisation thermodynamics and random forest classification for the prediction of crystallisation outcomes
… of mefenamic acid (MFA) crystals from various organic solvents, and solvated structures of small organic molecules considered by Powder X-ray Diffraction (PXRD)patterns. The solubility and nucleation of MFA were also explored in this thesis in an attempt to understand the thermodynamic and …
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Advancing Artificial Intelligence for Efficient and Synthesizable In-silico Molecular Design
Small organic molecules possess an astronomical number of structural possibilities and a wide range of functionalities, holding immense potential to provide material-level solutions to critical societal challenges such as health and the environment. However, the discovery of molecules with …
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Development and synthesis of novel organocatalysts
The unfavourable use of metal-based catalysts in organic synthesis can be overcome by using small organic molecules; organocatalysts. Herein we report the development and synthesis of a novel range of organocatalysts derived from amino acids incorporating imidazole, thiourea and phosphoramide …
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Integration and analysis of protein evolutionary relationships and small molecule bioactivity data
Interactions of small organic molecules and proteins have been studied extensively in the search of therapeutic drugs. Historically, the interaction partners have been attributed to separate scientific disciplines: small organic molecules to the domain of chemistry, proteins to the domain of …
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Establishment of gas-phase thermochemical values of various small organic compounds and oligopeptides
… to study two groups of molecular systems: small organic molecules and oligopeptides. The gas-phase acidities were measured and the structures of the molecular species were calculated. The small molecules investigated included methylparaben, ibuprofen, and triclosan, all known to have some …
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End-capped oligothiophene dimers incorporating TTF, metal dithiolene and spirocentric cores
The field of organic conductors and semiconductors has grown rapidly. The development of devices based on this technology, and the insights it provides into molecular electronics have led it to the forefront of materials research both industrially and academically. Electroactive organic species can …
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Small Molecule Modulation of the Cell Cycle: Discovery of Anticancer Compounds That Induce G1- and M-Phase Cell Cycle Arrest and Characterization of Their Modes of Action
The elucidation of molecular targets of bioactive small organic molecules remains a significant challenge in modern biomedical research and drug discovery. This dissertation details two phenotype-based discovery projects. Chapter 1 highlights the importance of the identification of new bioactive …
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Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals
… is dedicated to analyzing polymorphic forms and small organic molecules with interesting thermal effects. Low-frequency spectroscopy is a very useful tool in the investigation of polymorphs, providing a method of probing a sample to investigate the possible motions and characteristics that these …
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Learning symmetry-preserving interatomic force fields for atomistic simulations
… approach is used in the simulation of different small organic molecules and the resulting Molecular Dynamics simulations are analyzed.
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Design, synthesis, and preliminary biological evaluation of novel small molecules modulating the HuR RNA-binding protein and other therapeutically relevant targets in immuno-oncology.
… cancer development, my aim was to find novel small organic molecules to disrupt the mRNA-HuR interaction and act as cytotoxic agents. The second part of my Ph.D. thesis deals with two biological pathways related to cancer immunotherapy. PD-1 (Programmed Death receptor 1) – a type I …
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Evaluation of Non-Covalent Interaction Models in Molecular Crystals Using Terahertz Spectroscopy
… models. Through the investigation of several small organic molecules, amino acids and related compounds, the standard implementation (referred to as DFT-D) is examined, and the need to alter this standard approach has been identified. Modifications of the scaling factor and atomic parameters …
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