Search Results - "MOORE, Elaine A"

New insights on repellent recognition by Anopheles gambiae odorant-binding protein 1 by Tzotzos, George, Iley, Jim N, Moore, Elaine A

“…It is generally recognized that insect odorant binding proteins (OBPs) mediate the solubilisation and transport of hydrophobic odorant molecules and contribute…”
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Atomistic and ab initio DFT modelling of the defect structures in Al3+/Cr3+-doped and co-doped Y3Fe5O12 by Widatallah, Hisham M., Al-Barwani, Muataz S., Moore, Elaine. A., Elzain, Mohamed E.

“…The defect structures when Y3Fe5O12 is doped with either Al3+ or Cr3+, and evenly co-doped with both, which have been a matter of controversy in the…”
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Nitrogen NMR Spectroscopy of Metal Nitrosyls and Related Compounds by Mason, Joan, Larkworthy, Leslie F, Moore, Elaine A

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Ab Initio Calculations of Co Shielding in Model Complexes by Moore, Elaine A.

“…Recent ab initio calculations of cobalt NMR shielding show that DFT-GIAO calculations using hybrid functionals are found to reproduce experimental values well…”
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Structure and magnetic properties of the cubic oxide fluoride BaFeO2F by BERRY, Frank J, COOMER, Fiona C, HANCOCK, Cathryn, HELGASON, Örn, MOORE, Elaine A, SLATER, Peter R, WRIGHT, Adrian J, THOMAS, Michael F

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Periodic ab initio calculation of nuclear quadrupole parameters as an assignment tool in solid-state NMR spectroscopy: applications to 23Na NMR spectra of crystalline materials by Johnson, Clive, Moore, Elaine A., Mortimer, Michael

“…Periodic ab initio HF calculations using the CRYSTAL code have been used to calculate 23Na NMR quadrupole parameters for a wide range of crystalline sodium…”
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Tin-, titanium-, and magnesium-doped α-Cr2O3: Characterisation and rationalisation of the structures by AYUB, Ibrar, BERRY, Frank J, JOHNSON, Clive, JOHNSON, David A, MOORE, Elaine A, XIAOLIN REN, WIDATALLAH, Hisham M

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Influence of Zinc Doping on the Structural and Magnetic Properties of α-Fe2O3 by Ayub, Ibrar, Berry, Frank J., Bilsborrow, Robert L., Helgason, Örn, Mercader, Roberto C., Moore, Elaine A., Stewart, Silvana J., Wynn, Paul G.

“…Zinc-doped α-Fe2O3 has been prepared by hydrothermal methods. The zinc K-edge EXAFS and interatomic potential calculations indicate that Zn2+ ions substitute…”
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Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation by MOORE, Elaine A, WIDATALLAH, Hisham M, BERRY, Frank J

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The energy barrier to reorientational motion of the trifluoromethyl group in lithium trifluoromethanesulphonate and its complex with poly(ethylene oxide): a comparison between modelling and NMR relaxation measurements by Moore, Elaine A, Mortimer, Michael, Wigglesworth, Christopher, Williams, Martin A.K

“…Molecular modelling is used to calculate the barrier heights to reorientation for the trifluoromethyl group, CF 3, in both lithium trifluoromethanesulphonate,…”
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Structure and magnetic properties of the cubic oxide fluoride BaFeO 2F by Berry, Frank J., Coomer, Fiona C., Hancock, Cathryn, Helgason, Örn, Moore, Elaine A., Slater, Peter R., Wright, Adrian J., Thomas, Michael F.

“…Fluorination of the parent oxide, BaFeO 3− δ, with polyvinylidine fluoride gives rise to a cubic compound with a=4.0603(4) Å at 298 K. 57Fe Mössbauer spectra…”
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Structure and magnetic properties of the cubic oxide fluoride BaFeO{sub 2}F by Berry, Frank J., Coomer, Fiona C., Hancock, Cathryn, Helgason, Orn, Moore, Elaine A., Slater, Peter R., Wright, Adrian J., Thomas, Michael F.

“…Fluorination of the parent oxide, BaFeO{sub 3-{delta}}, with polyvinylidine fluoride gives rise to a cubic compound with a=4.0603(4) A at 298 K. {sup 57}Fe…”
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Structure and magnetic properties of the cubic oxide fluoride BaFeO sub(2)F by Berry, Frank J, Coomer, Fiona C, Hancock, Cathryn, Helgason, Oern, Moore, Elaine A, Slater, Peter R, Wright, Adrian J, Thomas, Michael F

“…Fluorination of the parent oxide, BaFeO sub(3- delta ), with polyvinylidine fluoride gives rise to a cubic compound with a=4.0603(4) Aa at 298 K. super(57)Fe…”
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15N NMR shielding tensors in bent nitrosyl complexes of cobalt by Moore, Elaine A, Mason, Joan

“…Ab initio calculations of nitrogen NMR chemical shielding tensors are presented for square–pyramidal cobalt model complexes with an apical nitrosyl ligand as a…”
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First-principles study of the mixed oxide α − Fe Cr O 3 by Moore, Elaine A.

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Nitrogen NMR spectroscopy of metal nitrosyls and related compounds by Mason, Joan, Larkworthy, Leslie F, Moore, Elaine A

“…Nitrogen NMR spectroscopy is peculiarly valuable in the chemistry of diamagnetic metal nitrosyls because of the sensitivity of nitrogen NMR parameters to the…”
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Prediction of defect structure in lithiated tin- and titanium-doped α-Fe 2O 3 using atomistic simulation by Moore, Elaine A, Widatallah, Hisham M, Berry, Frank J

“…The defect structure of lithiated tin- and titanium-doped α-Fe 2O 3 has been assessed using interatomic potential calculations. Of the models considered for…”
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Rationalisation of defect structure of tin- and titanium-doped α-Fe2O3 using interatomic potential calculations by BERRY, F. J, BOHORQUEZ, A, MOORE, E. A

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Tin-, titanium-, and magnesium-doped alpha -Cr sub(2)O sub(3): Characterisation and rationalisation of the structures by Ayub, Ibrar, Berry, Frank J, Johnson, Clive, Johnson, David A, Moore, Elaine A, Ren, Xiaolin, Widatallah, Hisham M

“…Tin- and titanium-doped alpha -Cr sub(2)O sub(3) have been prepared by the calcination of precipitates. Rietveld structure refinement of the X-ray powder…”
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Tin-, titanium-, and magnesium-doped α-Cr 2O 3: characterisation and rationalisation of the structures by Ayub, Ibrar, Berry, Frank J., Johnson, Clive, Johnson, David A., Moore, Elaine A., Ren, Xiaolin, Widatallah, Hisham M.

“…Tin- and titanium-doped α-Cr 2O 3 have been prepared by the calcination of precipitates. Rietveld structure refinement of the X-ray powder diffraction patterns…”
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