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.
Results
Showing 1 to 9 of 9 for “"intrinsic reaction"”.
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Density Functional Study of NO Decomposition With Cu-Exchanged Zeolites
… analyses coupled with transition state and intrinsic reaction coordinate searching techniques are used to assess the plausibility of proposed reaction mechanisms, and to elicit novel insights into other likely reaction pathways. According to conventional belief, the Cu-bound N-down …
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Mechanisms governing the abatement of metal emissions from waste incineration.
… lead capture mechanisms. Also, the model-fitted intrinsic reaction rates are much greater than the rates obtained from the lead/sorbent bench scale experiments from the literature.
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Phase transfer catalysis: catalyst screening, reaction development, and mechanism analysis
… under phase transfer catalysis (PTC) reaction conditions was investigated. Supplementing these studies, a deeper understanding of the PTC mechanism was sought for the alkylation of phenol. In regards to the asymmetric PTC (APTC) alkylation, a small library of catalysts derived from …
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ADVANCING MULTIPHASE PROCESS DEVELOPMENT WITH HYBRID PHYSICS-BASED – MACHINE LEARNING MODELS
Multiphase reaction systems are widely used in the chemical industry for the synthesis of pharmaceuticals, fine chemicals, and bulk intermediates. However, scaling up such systems is challenging due to the coupled effects of mass transfer and intrinsic reaction kinetics, both of which can control …
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MULTIPHASE REACTION STUDIES IN STIRRED TANK AND FIXED BED REACTORS
… behavior arising from mass transfer effects on reactions and to improve modeling accuracy for rational design and optimization.
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Some Aspects of Fluctuation Driven Phenomena
… features of the ML model are insensitive to intrinsic reaction noise. In contrast, and although not yet observed in numerical simulations, we find that the RPS model acquires significant fluctuation- induced renormalizations in the perturbative regime. We also study the formation of …
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Experimentelle und theoretische Studien zur Einsetzbarkeit von Carbokationen in der organischen Synthese
… Unsymmetrie. Die durchgeführten IRC-Rechnungen (intrinsic reaction coordinate) belegen eine große Asynchronizität der [2++4]-Cycloadditionen. Berechnung der Übergangsstrukturen der Diels-Alder-Reaktion des Kations 41 mit 2,3-Dimethyl-1,3-butadien und Isopren zeigen in Übereinstimmung mit den …
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Aspects of population dynamics
… scenarios that are washed out by internal reaction noise in the stochastic lattice model. Utilizing visual representations of the lattice simulations and dynamical correlation functions, we study how the pursuit and evasion waves are affected by ensuing resonance effects. Correlation …
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Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme
… of RNA that is capable of catalyzing biochemical reactions. Since their discovery three decades ago, ribozymes have been shown to be involved in numerous crucial biological processes, such as gene regulation, translation, and RNA splicing. Similar to protein enzymes, these catalytic RNAs fold into …