All Stories

  1. Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

    Article • Materials Research Bulletin, March 2023, Elsevier

    Dr Elaine Ann Moore

  2. Explaining Renewable Energy

    Article • October 2022, Taylor & Francis

    Dr Elaine Ann Moore

  3. Emerging technologies: general discussion

    Article • Faraday Discussions, January 2021, Royal Society of Chemistry

    Dr Elaine Ann Moore

  4. Structural, 57Fe Mössbauer and XPS studies of mechanosynthesized nanocrystalline Nd0.33Eu0.67Fe1-Cr O3 particles

    Article • Materials Research Bulletin, December 2020, Elsevier

    Dr Elaine Ann Moore

  5. Fluorinated perovskite as magnetic spin-polarised semiconductor

    Article • Solid State Communications, June 2019, Elsevier

    Dr Elaine Ann Moore

  6. Atomistic and ab initio DFT modelling of the defect structures in Al3+/Cr3+-doped and co-doped Y3Fe5O12

    Article • Journal of Physics and Chemistry of Solids, August 2018, Elsevier

    Dr Elaine Ann Moore

  7. New insights on repellent recognition by Anopheles gambiae odorant-binding protein 1

    Article • PLoS ONE, April 2018, PLOS

    Dr Elaine Ann Moore

  8. The effect of S-substitution at the O6-guanine site on the structure and dynamics of a DNA oligomer containing a G:T mismatch

    Article • PLoS ONE, September 2017, PLOS

    Dr Elaine Ann Moore

  9. Computational modelling of inorganic solids

    Article • Annual Reports Section A (Inorganic Chemistry), January 2013, Royal Society of Chemistry

    Dr Elaine Ann Moore

  10. Atomistic simulation and ab initio study of the defect structure of spinel-related Li0.5−0.5xMgxFe2.5−0.5xO4

    Article • Materials Research Bulletin, December 2012, Elsevier

    Dr Elaine Ann Moore

  11. Computational modelling of inorganic solids

    Article • Annual Reports Section A (Inorganic Chemistry), January 2012, Royal Society of Chemistry

    Dr Elaine Ann Moore

  12. Formation, cationic site exchange and surface structure of mechanosynthesized EuCrO3 nanocrystalline particles

    Article • Journal of Physics D Applied Physics, June 2011, Institute of Physics Publishing

    Dr Elaine Ann Moore

  13. Structure and magnetic properties of the cubic oxide fluoride BaFeO2F

    Article • Journal of Solid State Chemistry, June 2011, Elsevier

    Dr Elaine Ann Moore

  14. Computational modelling of inorganic solids

    Article • Annual Reports Section A (Inorganic Chemistry), January 2011, Royal Society of Chemistry

    Dr Elaine Ann Moore

  15. ChemInform Abstract: Nitrogen NMR Spectroscopy of Metal Nitrosyls and Related Compounds

    Article • ChemInform, May 2010, Wiley

    Dr Elaine Ann Moore

  16. Fluorination of perovskite-related phases of composition SrFe1−xSnxO3−δ

    Article • Journal of Physics Condensed Matter, May 2009, Institute of Physics Publishing

    Dr Elaine Ann Moore

  17. The Formation of Nanocrystalline SrFeO<SUB>3−<I>δ</I></SUB> Using Mechano-Synthesis and Subsequent Sintering: Structural and Mössbauer Studies

    Article • Journal of Nanoscience and Nanotechnology, April 2009, American Scientific Publishers

    Dr Elaine Ann Moore

  18. Magnetic order in tin-doped thiospinels

    Article • Materials Chemistry and Physics, February 2009, Elsevier

    Dr Elaine Ann Moore

  19. Synthesis and structural investigation of a new oxide fluoride of composition Ba2SnO2.5F3·xH2O (x≈0.5)

    Article • Journal of Solid State Chemistry, September 2008, Elsevier

    Dr Elaine Ann Moore

  20. Iron(III) as a defect in diantimony tetroxide

    Article • Materials Research Bulletin, August 2008, Elsevier

    Dr Elaine Ann Moore

  21. Iron-57 Mössbauer spectroscopic study of fluorinated strontium orthoferrite

    Article • Hyperfine Interactions, July 2008, Springer Science + Business Media

    Dr Elaine Ann Moore

  22. Magnetic order in perovskite-related SrFeO2F

    Article • Journal of Physics Condensed Matter, April 2008, Institute of Physics Publishing

    Dr Elaine Ann Moore

  23. Computational modelling of inorganic solids

    Article • Annual Reports Section A (Inorganic Chemistry), January 2008, Royal Society of Chemistry

    Dr Elaine Ann Moore

  24. First-principles study of the mixed oxide α − Fe Cr O 3

    Article • Physical Review B, November 2007, American Physical Society (APS)

    Dr Elaine Ann Moore

  25. Molecular mechanics

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  26. Quantum chemistry of atoms

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  27. Molecular orbitals

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  28. Polyatomic molecules

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  29. Symmetry and molecular orbital calculations

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  30. Bonding in solids

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  31. Case study

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  32. Methods for known active sites

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  33. Examples of structure-based design

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  34. The future

    Article • January 2007, Royal Society of Chemistry

    Dr Elaine Ann Moore

  35. 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

    Article • Solid State Nuclear Magnetic Resonance, May 2005, Elsevier

    Dr Elaine Ann Moore

  36. Defect clusters in titanium-substituted spinel-related lithium ferrite

    Article • Journal of Physics and Chemistry of Solids, October 2004, Elsevier

    Dr Elaine Ann Moore

  37. The magnetic hyperfine field in tin-doped Fe3O4: variations during oxidation and subsequent phase transformations

    Article • Journal of Physics Condensed Matter, July 2004, Institute of Physics Publishing

    Dr Elaine Ann Moore

  38. Crystal-field theory

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  39. Electronic spectra of octahedral complexes

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  40. Tetrahedral complexes

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  41. Summary of crystal-field theory

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  42. Bonding in octahedral complexes

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  43. Bonding in tetrahedral complexes

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  44. Complexes of other symmetry

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  45. Complexes with two metal atoms

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  46. Substituted and distorted octahedral complexes, and square-planar complexes

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  47. Magnetism and the magnetic properties of transition-metal complexes

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  48. Molecular orbital theory of transition-metal complexes

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  49. Bonding in complexes of D4h symmetry

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  50. Revision exercies: Complexes of cobal (II) and cobalt (III)

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  51. Charge-transfer bands in the electronic spectra of transition-metal complexes

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  52. Appendix flow chart for determining the symmetry point group of an object

    Article • January 2004, Royal Society of Chemistry

    Dr Elaine Ann Moore

  53. Nanocrystalline Oxides and Sulphides Prepared By Hydrothermal Processing and Mechanical Milling

    Article • January 2003, Springer Science + Business Media

    Dr Elaine Ann Moore

  54. Ab Initio Calculations of Co Shielding in Model Complexes

    Article • International Journal of Molecular Sciences, August 2002, MDPI AG

    Dr Elaine Ann Moore

  55. Tin-, titanium-, and magnesium-doped α-Cr2O3: characterisation and rationalisation of the structures

    Article • Solid State Communications, July 2002, Elsevier

    Dr Elaine Ann Moore

  56. Nitrogen NMR Spectroscopy of Metal Nitrosyls and Related Compounds

    Article • Chemical Reviews, April 2002, American Chemical Society (ACS)

    Dr Elaine Ann Moore

  57. Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation

    Article • Journal of Physics and Chemistry of Solids, March 2002, Elsevier

    Dr Elaine Ann Moore

  58. 15N NMR shielding tensors in bent nitrosyl complexes of cobalt

    Article • Journal of Molecular Structure, January 2002, Elsevier

    Dr Elaine Ann Moore

  59. Investigation of defect structures formed by doping tetravalent ions into inverse spinel-related iron oxides using atomistic simulation calculations

    Article • Journal of Physics and Chemistry of Solids, July 2001, Elsevier

    Dr Elaine Ann Moore

  60. Influence of Zinc Doping on the Structural and Magnetic Properties of α-Fe2O3

    Article • Journal of Solid State Chemistry, February 2001, Elsevier

    Dr Elaine Ann Moore

  61. An investigation of the local environments of tin in tin-doped α-Fe2O3

    Article • Journal of Physics Condensed Matter, May 2000, Institute of Physics Publishing

    Dr Elaine Ann Moore

  62. Absolute shielding in dinitrogen trioxide: recalculation of the shielding tensors

    Article • Chemical Physics Letters, February 2000, Elsevier

    Dr Elaine Ann Moore

  63. An assignment of the 23Na MAS NMR spectrum of Na5P3O10·6H2O using a general ab initio method

    Article • Chemical Communications, January 2000, Royal Society of Chemistry

    Dr Elaine Ann Moore

  64. The location of europium in Eu3+-exchanged zeolite-Y as determined by extended X-ray absorption fine structure (EXAFS) investigations at 77 K

    Article • Journal of Materials Chemistry, January 2000, Royal Society of Chemistry

    Dr Elaine Ann Moore

  65. A comparison of ab initio cluster and periodic calculations of the electric field gradient at sodium in NaNO2

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Dr Elaine Ann Moore

  66. Preparation and characterisation of tin-doped α-FeOOH (goethite)

    Article • Journal of Materials Chemistry, January 2000, Royal Society of Chemistry

    Dr Elaine Ann Moore

  67. Relativistic chemical shielding: formally exact solutions for one—electron atoms of maximum total angular momentum for any principal quantum number

    Article • Molecular Physics, August 1999, Taylor & Francis

    Dr Elaine Ann Moore

  68. Relativistic chemical shielding: formally exact solutions for one-electron atoms of maximum total angular momentum for any principal quantum number

    Article • Molecular Physics, August 1999, Taylor & Francis

    Dr Elaine Ann Moore

  69. 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

    Article • Chemical Physics Letters, July 1999, Elsevier

    Dr Elaine Ann Moore

  70. Rationalisation of defect structure of tin- and titanium-doped α-Fe2O3 using interatomic potential calculations

    Article • Solid State Communications, December 1998, Elsevier

    Dr Elaine Ann Moore

  71. Structural Characterization of Divalent Magnesium-Dopedα-Fe2O3

    Article • Journal of Solid State Chemistry, November 1998, Elsevier

    Dr Elaine Ann Moore

  72. Einführung in die Festkörperchemie

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  73. Supraleitfähigkeit

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  74. Röntgen-Streuung

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  75. Präparative Methoden

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  76. Ein- und zweidimensionale Festkörper

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  77. Zeolithe und verwandte Strukturen

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  78. Einfache Kristallstrukturen

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  79. Optische Eigenschaften von Festkörpern

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  80. Magnetische und dielektrische Eigenschaften

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  81. Defekte und Nichtstöchiometrie

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  82. Bindungen in Festkörpern und elektronische Eigenschaften

    Article • January 1997, Springer Science + Business Media

    Dr Elaine Ann Moore

  83. Ab initio calculation and NMR spin–echo measurement of19F chemical shielding in the alkali-metal fluorides

    Article • Journal of the Chemical Society Faraday Transactions, January 1996, Royal Society of Chemistry

    Dr Elaine Ann Moore

  84. 7Li nuclear magnetic spin–lattice relaxation investigation of lithium trifluoromethanesulfonate and its complex with poly(ethylene oxide)

    Article • Journal of the Chemical Society Faraday Transactions, January 1996, Royal Society of Chemistry

    Dr Elaine Ann Moore

  85. Nuclear magnetic relaxation study of poly(ethylene oxide) complexed with lithium trifluoromethanesulfonate

    Article • Journal of the Chemical Society Faraday Transactions, January 1995, Royal Society of Chemistry

    Dr Elaine Ann Moore

  86. Ab initio calculations of titanium NMR chemical shifts including the use of effective core potential basis sets

    Article • Journal of the Chemical Society Faraday Transactions, January 1995, Royal Society of Chemistry

    Dr Elaine Ann Moore

  87. Solid State Chemistry

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  88. Superconductivity

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  89. Bonding in solids and electronic properties

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  90. Preparative methods

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  91. X-ray diffraction

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  92. Magnetic and dielectric properties

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  93. Optical properties of solids

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  94. Defects and non-stoichiometry

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  95. Zeolites and related structures

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  96. An introduction to simple crystal structures

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  97. Low-dimensional solids

    Article • January 1995, Springer Science + Business Media

    Dr Elaine Ann Moore

  98. Nitrogen-15 nuclear magnetic shielding tensors in nitrite and nitrate ion. Experimental and theoretical determinations

    Article • Chemical Physics Letters, March 1994, Elsevier

    Dr Elaine Ann Moore

  99. An ab initio study of the 19F nuclear magnetic resonance chemical shielding tensor in the hydrogen difluoride ion FHF− and its variation with bond length and angle deformation

    Article • Journal of Molecular Structure THEOCHEM, October 1993, Elsevier

    Dr Elaine Ann Moore

  100. 1H and19F nuclear magnetic relaxation study of the dynamics of the hydrogen difluoride ion, FHF–, in the α- and β-phases of caesium hydrogen difluoride

    Article • Journal of the Chemical Society Faraday Transactions, January 1993, Royal Society of Chemistry

    Dr Elaine Ann Moore

  101. A comparison of ab initio, NMR and diffraction results for a strong OHF hydrogen bond

    Article • Journal of Molecular Structure, August 1992, Elsevier

    Dr Elaine Ann Moore

  102. 19F nuclear magnetic resonance spin–lattice relaxation study of polycrystalline lithium trifluoromethanesulfonate, including comments on the influence of cross-correlation

    Article • Journal of the Chemical Society Faraday Transactions, January 1992, Royal Society of Chemistry

    Dr Elaine Ann Moore

  103. The second moment reduction and nuclear spin-lattice relaxation in dipolar solids in the weak collision limit

    Article • Journal of Magnetic Resonance (1969), February 1991, Elsevier

    Dr Elaine Ann Moore

  104. Calculation of N.M.R. spin echo responses in solids containing both resonant and non-resonant spin-1/2 nuclei

    Article • Molecular Physics, October 1989, Taylor & Francis

    Dr Elaine Ann Moore

  105. A 19F NMR study of the asymmetric short hydrogen bond in the crystalline adduct between potassium fluoride and succinic acid

    Article • Chemical Physics Letters, October 1988, Elsevier

    Dr Elaine Ann Moore

  106. The effect of the NMR spin-echo sequence Py(90°)-τ-Py(180°) in solids containing different dipolar-coupled spin species: applications to KHF2 AND CsHF2

    Article • Chemical Physics Letters, July 1987, Elsevier

    Dr Elaine Ann Moore

  107. Molecular motion and deuterium NMR spin echoes in solids

    Article • Journal of Physics C Solid State Physics, September 1981, Institute of Physics Publishing

    Dr Elaine Ann Moore

  108. Relativistic corrections to the hamiltonian for one and two electron atoms

    Article • Molecular Physics, February 1980, Taylor & Francis

    Dr Elaine Ann Moore

  109. The derivation of relativistic corrections to the hamiltonian for two electrons

    Article • Chemical Physics Letters, July 1978, Elsevier

    Dr Elaine Ann Moore

  110. Molecular orbital calculations on transition metal complexes

    Article • Molecular Physics, May 1976, Taylor & Francis

    Dr Elaine Ann Moore

  111. Finite nucleus models for molecular calculations

    Article • Molecular Physics, November 1975, Taylor & Francis

    Dr Elaine Ann Moore

  112. On the reduction of the Dirac equation to non-relativistic form: the Fermi contact interaction in the hydrogen atom

    Article • Molecular Physics, November 1975, Taylor & Francis

    Dr Elaine Ann Moore

  113. Fundamental linear and exponential level convergence processes in chemically induced electron spin polarization

    Article • Molecular Physics, April 1973, Taylor & Francis

    Dr Elaine Ann Moore

  114. Chemically induced electron spin polarisation and radical pair re-encounters

    Article • Chemical Physics Letters, January 1973, Elsevier

    Dr Elaine Ann Moore

  115. A Reanalysis of the A 2 Σ + - X 2 Π i System of OH

    Article • Physica Scripta, May 1971, Institute of Physics Publishing

    Dr Elaine Ann Moore

  116. The solid state

    Article • Royal Society of Chemistry

    Dr Elaine Ann Moore