Search Results - "Searle, B G"

Adsorption of HF and HCl on the beta-AlF3 (100) surface by Bailey, C L, Wander, A, Mukhopadhyay, S, Searle, B G, Harrison, N M

“…The current study employs hybrid-exchange density functional theory to investigate the adsorption of HF and HCl to under-coordinated Al ions on the beta-AlF(3)…”
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Composition and Structure of the α-AlF3(0001) Surface by Wander, A, Searle, B. G, Bailey, C. L, Harrison, N. M

“…Strong Lewis acid catalysts are widely used in a variety of industrial processes including Cl/F exchange reactions. Aluminum fluorides (AlF3) have great…”
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Structure and Stability of α-AlF3 Surfaces by Bailey, C. L, Mukhopadhyay, S, Wander, A, Searle, B. G, Harrison, N. M

“…An understanding of the phase stability of AlF3 surfaces as a function of their environment is an important prerequisite in the development of, and an ability…”
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The structural relaxation of the α-Al2O3(0001): an investigation of potential errors by GOMES, J. R. B, MOREIRA, I. De P. R, REINHARDT, P, WANDER, A, SEARLE, B. G, HARRISON, N. M, ILLAS, F

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Electronic Structure and Symmetry in Nickel L Edge X-ray Absorption Spectroscopy: Application to a Nickel Protein by van Elp, J, Peng, G, Searle, B. G, Mitra-Kirtley, S, Huang, Y. H, Johnson, M. K, Zhou, Z. H, Adams, M. W. W, Maroney, M. J, Cramer, S. P

“…We have studied the effects of electronic structure and symmetry on Ni L sub(2.3) edge X-ray absorption spectra by measuring the L sub(2,3) edges of several…”
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Steps, Microfacets, and Crystal Morphology:  An ab Initio Study of β-AlF3 Surfaces by Wander, A, Bailey, C. L, Mukhopadhyay, S, Searle, B. G, Harrison, N. M

“…First principles simulations of steps on the β-AlF3 (100) surface between two, previously identified, low-energy terminations have been performed. The…”
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L-edge x-ray absorption spectroscopy of Pyrococcus furiosus rubredoxin by George, S. J, Van Elp, J, Chen, J, Ma, Y, Chen, C. T, Park, J. B, Adams, M. W. W, Searle, B. G, De Groot, F. M. F

“…In this communication we present new experiments and theoretical simulations, using iron L-edge X-ray absorption spectroscopy, to study the metalloprotein…”
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DL Visualize by Searle, B.G.

“…DL Visualize is designed to provide an integrated environment for data visualization and analysis. It supports the creation and visualization of molecules and…”
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X-ray magnetic dichroism of antiferromagnet Fe2O3 : the orientation of magnetic moments observed by Fe 2p X-ray absorption spectroscopy by KUIPER, P, SEARLE, B. G, RUDOLF, P, TJENG, L. H, CHEN, C. T

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Soft X-Ray Magnetic Circular Dichroism: A Probe for Studying Paramagnetic Bioinorganic Systems by van Elp, J., George, S. J., Chen, J., Peng, G., Chen, C. T., Tjeng, L. H., Meigs, G., H.-J. Lin, Zhou, Z. H., Adams, M. W. W., Searle, B. G., Cramer, S. P.

“…Soft x-ray magnetic circular dichroism was used to study a paramagnetic bioinorganic system. We measured the Fe L edges of Pyrococcus furiosus rubredoxin,…”
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Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems by Bush, I. J., Tomić, S., Searle, B. G., Mallia, G., Bailey, C. L., Montanari, B., Bernasconi, L., Carr, J. M., Harrison, N. M.

“…CRYSTAL is an ab initio electronic structure program, based on the linear combination of atomic orbitals, for periodic systems. This paper concerns the ability…”
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Orientation effects in soft X-ray magnetic circular dichroism by van Elp, J, Searle, B.G

“…The orientation dependence of magnetic circular dichroism (MCD) at soft X-ray absorption edges is discussed for paramagnetic 3d transition metal systems using…”
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Structure and Stability of α-AlF 3 Surfaces by Bailey, C. L., Mukhopadhyay, S., Wander, A., Searle, B. G., Harrison, N. M.

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Steps, Microfacets, and Crystal Morphology:  An ab Initio Study of β-AlF 3 Surfaces by Wander, A., Bailey, C. L., Mukhopadhyay, S., Searle, B. G., Harrison, N. M.

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DL Visualize: The simulation of physical and electronic properties of surfaces by SEARLE, B. G

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Manual fluorometric paper disc method for determining tyrosine in blood by Searle, B G, Li, M, Briggs, J, Segall, P, Widelock, D, Davidow, B

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Composition and Structure of the α-AlF 3 (0001) Surface by Wander, A., Searle, B. G., Bailey, C. L., Harrison, N. M.

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Fe L2,3 linear and circular magnetic dichroism of Fe3O4 by Kuiper, P, Searle, B.G, Duda, L.-C, Wolf, R.M, van der Zaag, P.J

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Stability of the AlF3 surface in H2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics by Mukhopadhyay, S, Bailey, C L, Wander, A, Searle, B G, Muryn, C A, Schroeder, S L M, Lindsay, R, Weiher, N, Harrison, N M

“…Thermodynamic calculations based on hybrid-exchange density functional theory are used to predict the surface structure and stability of alpha-AlF3 in the…”
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Stability of the A1F3 (0112) surface in H2O and HF environments : An investigation using hybrid density functional theory and atomistic thermodynamics by MUKHOPADHYAY, S, BAILEY, C. L, WANDER, A, SEARLE, B. G, MURYN, C. A, SCHROEDER, S. L. M, LINDSAY, R, WEIHER, N, HARRISON, N. M

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