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Showing 1 to 20 of 360 for “"Reaction mechanism"”.
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Automatic reaction mechanism generation :
… towards high fidelity predictive modeling using Reaction Mechanism Generator (RMG), an open source software package which automatically constructs kinetic mechanisms. Several sources contribute to model error during automatic mechanism generation, including incomplete or incorrect handling of …
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Investigations on the Reaction Mechanism of Xenobiotic Reductase A
… coumarin, 7- and 8-hydroxycoumarin in a two-step mechanism consisting of a reductive and an oxidative half-reaction. The overall structure of the family members is similar but the active site residues show considerable variations. One distinct difference of XenA compared to other members is the …
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Theoretical study of the cytochrome bc1 complex reaction mechanism
… Furthermore, the initial charge transfer reactions that take place following quinol binding, lack a physical description. The present dissertation presents a comprehensive study of the primary reaction mechanism of the bc1 complex from the photosynthetic purple bacterium Rhodobacter …
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Automated reaction mechanism generation : improving accuracy and broadening scope
… to further develop one such tool, known as RMG (Reaction Mechanism Generator). Focus is placed on improving the accuracy of parameter estimation in the mechanism generation process and expanding the scope of applicability of the tool. In particular, effort has targeted the generation and use of …
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Uncertainty analysis in automatic reaction mechanism generation : neopentyl + O₂
The process of building accurate chemical mechanisms for hydrocarbon oxidation systems is difficult since these mechanisms can have hundreds of species and thousands of reactions. Computer programs have recently been developed to construct these models automatically, but until this work, these …
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On the Reaction Mechanism of Anthranilate Synthase From Pseudomonas Putida
Made available in DSpace on 2014-12-10T23:24:32Z (GMT). No. of bitstreams: 1 7412108.pdf: 3040598 bytes, checksum: 2433293ea3b6323e1d2be6a72d9dcf97 (MD5) Previous issue date: 1973
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CHEMICAL AND PHYSICAL CHARACTERIZATION OF COMPLEX III; THE OXIDATIVE REACTION MECHANISM
… EPR was 286 mV. The potentials of the two half reactions of ubiquinone were measured by EPR at 110 and 296(DEGREES)K. Potentials of 176 and 51 mV were found at 110(DEGREES)K, while values of 200 and 110 mV were observed at 296(DEGREES)K. The potentials of cytochrome b, as that of c, were also …
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Automated reaction mechanism generation : data collaboration, Heteroatom implementation, and model validation
… chemistry calculations for single species and reactions, and a comprehensive reaction mechanism and reactor model that utilizes the theoretical calculations to make predictions. A shortcoming in any of these three fields limits the knowledge gained from the others. This thesis addresses the …
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Modeling the reaction mechanism of membrane penetration by striated amphiphitic gold nanoparticles
… implications in drug delivery. While the reaction mechanism is not known, initial experimental results indicate that endocytosis and membrane poration could be ruled as possible mechanisms. In this work, we explore the reaction mechanism of membrane penetration using a coarse-grained …
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Understanding the active sites and reaction mechanism of water oxidation on metal oxides
… It can also undergo fast surface redox reactions in the electrochemically stable potential window of water, making it an ideal material for electrochemical capacitors that can charge and discharge in a much shorter time scale than batteries.
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Reconstruction of Rhodium Clusters During CO Oxidation and Consequences on The Reaction Mechanism
… sites of a catalyst for a particular chemical reaction, in-situ/operando spectroscopy, such as diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and X-ray absorption fine structure (XAFS) spectroscopy, is usually implemented as characterization tools. However, understanding …
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Unraveling the Reaction Mechanism of Industrial Processes in Zeolite Catalysis: a Quantum Chemical Approach
… to identify the elementary steps of complex reaction networks from a purely experimental basis. For these issues, quantum chemical molecular modeling techniques provide an excellent complementary tool to laboratory data. This relatively new field of research has seen an enormous surge in …
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Reaction mechanism of solvated n-BuLi with thiophene in THF: A theoretical and spectroscopic study
… of n-BuLi in THF solution. Use of a reaction modelling protocol (involving two unique solvation models) was implemented for the full investigation into the reaction mechanism of n-BuLi with mono-halogenated (bromine and chlorine) thiophene in THF. The reaction analysis yielded full …
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Use of the Cyclopropylcarbinyl - Allylcarbinyl Rearrangement as a Probe of the Thiophilic Addition Reaction Mechanism
The mechanism of thiophilic addition was examined using the reported ring opening rearrangements of cyclopropylcarbinyl species as a probe to determine whether the reaction proceeds in a one or two electron fashion. A number of alpha-cyclopropyl thioketones were examined for their suitability as …
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Oxidation of benzene in supercritical water : experimental measurements and development of an elementary reaction mechanism
… addresses the general goal of characterizing the mechanisms and kinetics of reactions of model organic chemicals in supercritical water. This goal is achieved through a detailed experimental and theoretical investigation of the oxidation of benzene, a representative model aromatic compound, in …
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Understanding the role of calcium on the reaction mechanism of geopolymer cements through addition of nucleation seeds
… are employed to study the effects of seed on reaction kinetics, extent of product formation, nature of reaction products, and dissolution of raw materials. Through the addition of seeds, it has been concluded that the reaction mechanism in fly ash-slag cements depends on the activator …
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