Jack B A Davis

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The contribution of hydrogen peroxide (H2O2) and one of its unstable intermediates, superoxide anion (O2), to the oxidative reactions that occur in phagocytizing leukocytes was explored by depleting these cells of O2. This was accomplished by allowing them to phagocytize latex particles coated with superoxide dismutase (SOD), which catalyzes the generation(More)
The effects of 2-deoxyglucose (DOG), an inhibitor of glycolysis, on guinea pig polymorphonuclear leukocytes (PMN) obtained from peritoneal exudates was examined. ATP levels in PMN were reduced by 40% by one hour following an incubation with 2-deoxyglucose. When complement (C3) coated 14C-staphylococcus aureus, C3 coated lipopolysaccharide-paraffin oil(More)
The global optimization of PdnIr(N-n) N = 8-10 clusters has been performed using the Birmingham Cluster Genetic Algorithm (BCGA). Structures were evaluated directly using density functional theory (DFT), which has allowed the identification of Ir and Ir-rich PdIr cubic global minima, displaying a strong tendency to segregate. The ability of the searches to(More)
The effect of dispersion corrections at a range of theory levels on the chemisorption properties of metallic nanoparticles is presented. The site preference for CO on Pt, Au, Pd, and Ir nanoparticles is determined for two geometries, the 38-atom truncated octahedron and the 55-atom icosahedron using density functional theory (DFT). The effects of Grimme's(More)
The global optimisation of small bimetallic PdCo binary nanoalloys are systematically investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and composition on the structures, stability, magnetic and electronic properties including the binding energies, second finite difference energies and mixing energies of Pd-Co binary(More)
A comparative theoretical study has been performed of the gas phase and deposited AumRhn (4 ≤ m + n ≤ 6) clusters. The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and, therefore, find efficiently and automatically the global minimum configuration for each composition.(More)
A new open-source parallel genetic algorithm, the Birmingham parallel genetic algorithm, is introduced for the direct density functional theory global optimisation of metallic nanoparticles. The program utilises a pool genetic algorithm methodology for the efficient use of massively parallel computational resources. The scaling capability of the Birmingham(More)
The Birmingham cluster genetic algorithm is a package that performs global optimisations for homo- and bimetallic clusters based on either first principles methods or empirical potentials. Here, we present a new parallel implementation of the code which employs a pool strategy in order to eliminate sequential steps and significantly improve performance. The(More)
The Birmingham Parallel Genetic Algorithm (BPGA) has been adopted for the global optimization of free and MgO(100)-supported Pd, Au and AuPd nanocluster structures, over the size range N = 4-10. Structures were evaluated directly using density functional theory, which has allowed the identification of Pd, Au and AuPd global minima. The energetics,(More)
Chemical ordering in "magic-number" palladium-iridium nanoalloys has been studied by means of density functional theory (DFT) computations, and compared to those obtained by the Free Energy Concentration Expansion Method (FCEM) using derived coordination dependent bond energy variations (CBEV), and by the Birmingham Cluster Genetic Algorithm using the Gupta(More)
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