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 20 for “"Computational calculations"”.
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In Actu Et In Silicio: Linear and Nonlinear Photophysical Characterization of a Novel Europium Complex, and Incorporating Computational Calculations in the Analysis of Novel Organic Compounds
Despite not being a tangible substance, light is becoming an increasingly valuable tool in numerous areas of science and technology: the use of laser excitation of a fluorescent probe can generate incredibly detailed images of cellular structures without the need for large amounts of dissection; …
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Anionic Amino-Cope Rearrangement Studies and Development of Designer Sulfur-Rich Materials using Sulfur, Sulfur Monochloride and Dithiophosphoric Acids
… through degradation studies, collaborative computational calculations, and solid state NMR analysis. Chapter 4 describes the structural characterization of deuterated poly(S-r-DIB) material. Chapter 5 focuses on the design and synthesis of olefinic monomers for polymerization with S2Cl2, as …
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Characterization of the flow field response to vaneless space reduction in centrifugal compressors
… loading characteristics of the impeller blades. Computational calculations are conducted for three different operating points. Results show that the difference in the time-average performance of the two compressors is due to the change in the level of loss and blockage generated from a difference …
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Experimental aerodynamic comparison of two magnetically levitated (MagLev) vehicle designs
… showed higher drag compared with the available computational results by Grumman. The brief chart below shows the summary of force and moment results. Contrary to expectation, higher positive lift was observed with the vehicles operating IOE. The computational results also showed a positive lift …
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Anion-induced zwitterion formation in gas-phase arginine
… the cluster is present in its zwitterionic form. Computational calculations also suggest that the lowest-energy gas-phase structure of Br-•Arg is one in which the arginine is present in its zwitterionic form. Thus, the experimental and theoretical data both support the idea that the zwitterionic …
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Evaluating the Thermal Stability of Nanocrystalline Ag-Cu Alloys
… shows great promise. Recent improvements in computational models have facilitated identification of alloy systems in which solute segregation to the grain boundaries is energetically favorable. However, more experimental validation is needed to verify whether their predictions can translate …
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Advanced Spectroscopic Methods for Photochemical and Electrochemical Systems
… employed time-resolved spectroscopy coupled with computational calculations to map the process of photo-induced homolytic I-N bond dissociation and subsequent radical reaction.
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A matrix isolation study of transition metal halides and their structure.
… and annealing behaviour in conjunction with computational calculations. This has allowed for the assignment of the bands present to PdF6, PdF4, PdF3, PdF2, and PdF.The bond length of molecular HgF2 has also been determined for the first time at 1.94(2) Å using the Hg L3-edge with EXAFS. …
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Enhancing the bit error rate performance of ultra wideband systems using time-hopping pulse position modulation in multiple access environments
… complexity to the transceiver and with moderate computational calculations.
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Development and application of real-time and interactive software for complex system
… there is no method available to consider uniform computational data. In order to achieve accurate and efficient computational results for cell dynamic simulation method and particle tracking, two factors are essential: computing/calculating time-scale and simulation system size. Consequently, …
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Anaerobic, NADH-Dependent Haem Breakdown in a Family of Haemoproteins
… regarding NADH-binding to HemS was available, computational calculations were used to sample the conformational space around possible NADH-protein binding sites and to construct kinetic transition networks. From these networks, pathways showing the unfolding and approach of NADH to haem inside …
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Study of Synthesis, Reactions and Enantiomerization of C<sub>α</sub>-Chiral Grignard Reagents
… between these intermediates. We next performed computational calculations to study the effect of solvation on the analogous 1-magnesio-cyclopropylcarbonitrile in order to address the unanswered questions from our kinetic studies.
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Molecular pharmacology of an insect GABA receptor
… to detect receptor responses. I carried out computational modelling of these analogues to determine the dipole separation distances and atomic charges. Computational calculations and functional experiments revealed that agonists require a charged ammonium and an anionic centre, with the most …
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Synthesis, Characterization, And Rna Reactivity Of Amino-Acid-Linked Cisplatin Analogues
… Tandem mass spectrometry (MS/MS) combined with computational chemistry was also utilized to assess the effects of Pt(II) on the glycosidic-bond strength of the purine nucleoside, and to obtain an atomic-level understanding of the nucleoside-Pt(II) products. Results reveal a cisplatin analogue …
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Transition metal complexes of bis(diphenylphosphino)methane, dithizone and dithiolenes: structural, spectroscopic, electrochemical and computational studies
… keto form, compared to the enol form. DFT calculations have been performed and have been shown to be mutually consistent with structural data, showing a negligible energy difference of 3.1 kcal mol⁻¹ between the two forms. Computational calculations were also performed to investigate the …
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Interacción de ligandos orgánicos y complejos metálicos con ácidos nucleicos
El estudio acerca del mecanismo por el que una sustancia interacciona con ADN o ARN es de especial interés, ya que la unión de una droga a un ácido nucleico está directamente relacionada con las alteraciones de los procesos de transcripción, replicación y traducción de la información genética. En …
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Designing novel host materials for blue phosphorescent organic light-emitting diodes
… injection into these materials. Additionally computational calculations were carried out to understand and further improve the energy levels by substituent exchange. This led directly to the development of bipolar host materials with separated hole and electron transport units within one …
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Supported catalysts, from polymers to gold nanoparticles supports
… Following this study, in-situ XAS as well as computational calculations were carried out. The conclusion from this sinvestigation argues that triethylamine is a key ingredient for the decomposition of the Pd-PCP complex. The overall conclusion from these two different studies is thta Pd(II) …
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Design, synthesis and fluorescent characterisation of 2,5-dihydro-1,2,3-triazines
… These measurements in combination with TD-DFT calculations (relative energies, dipole moments, oscillator strength and calculated transition wavelength), courtesy of Prof. Luke A. Burke, allowed us to generate a photophysical model that explains the fluorescence of the …
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Experimental and computational magnetic surface mapping of the HIDRA stellarator
… are close enough to the magnetic flux surfaces. Computational magnetic flux surface images were also generated. For this, the FIELDLINES code of the STELLOPT suite of codes was used. The expected n = 1 error field was added to the code source files to reproduce the physical system at hand. The …