Dr. Elaine Moore

Research Interests

Dr. Moore's research interests are in theoretical chemistry.

Currently my main area of interest is the application of molecular modelling and ab initio techniques to study ionic solids. In collaboration with Prof. F. Berry molecular modelling and ab initio techniques are applied to the study of defects in ionic solids and of solid-solid reactions. We have rationalised and in some cases predicted the positions of defects in doped iron oxides and other solids and are currently investigating the effects of doping on spin density, hyperfine interactions and quadrupolar interactions. Recently work has started on a study of reactions of solid oxides.
In collaboration with Dr M.Mortimer, research is in progress that addresses the problem of the interpretation of quadrupolar (23Na, 27Al, 17O) MAS NMR spectra in the case of materials in which there are several distinct crystallographic sites for the resonant nucleus. A periodic ab initio method of assignment is being developed which is both convenient to use and sufficiently accurate to be useful in demanding situations. The approach is also capable of highlighting errors in published crystal structures and, as such, can inform subsequent Reitveld structure refinement based on the XRD powder pattern.

A further area of interest is in the calculation of NMR chemical shifts both at the fundamental level and as applied to systems of chemical interest. This work has included the use of effective core potential basis sets and the calculation of chemical shifts on nuclei in solid state environments.

Selected Publications

  • 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 M. Mortimer, C. Johnson and E. A. Moore Solid State Nuclear Magnetic Resonance, 27, 155-164, 2005.

  • Defect Clusters in Titanium-Substituted Spinel-Related Lithium Ferrite H. M. Widatallah, E.A. Moore. J. Phys. Chem. Solids, 65, (2004)1663-7.

  • Nitrogen NMR spectroscopy of metal nitrosyls and related compounds. J. Mason, L.F. Larkworthy and E.A. Moore Chemical Reviews , 102 (2002) 913-934.

  • Prediction of Defect Structure in Lithiated Tin- and Titanium-doped-aFe2O3 using Atomistic Simulation, E A Moore, F J Berry and H M Widatallah, J Phys Chem Solids, 63 (2002) 519-523

  • Tin-, Titanium-, and Magnesium-doped a-Cr2O3: Characterisation and Rationalisation of the Structure, I Ayub, F J Berry, C Johnson, D A Johnson, E A Moore, X Ren and H M Widdatallah, Solid State Commun. 123 (2002) 141-145

  • A comparison of ab initio cluster and periodic calculations of the electric field gradient tensor at sodium in NaNO2, E. A. Moore, C.Johnson, M.. Mortimer and C. Wigglesworth, Phys. Chem. Chem. Phys., 2 (2000) 1325 - 1331.

  • An assignment of the 23Na MAS NMR spectrum of Na5P3O10.6H2O using a general ab initio method, C. Johnson, E. A. Moore and M. Mortimer, Chem. Comm., (2000) 791-2.

  • Relativistic Chemical Shielding: formally exact solutions for one-electron atoms of maximum total angular momentum for any principal quantum number, E.A.Moore, Mol. Phys., 97 (1999) 375-80 .

  • The second moment reduction and nuclear spin-lattice relaxation in dipolar solids in the weak collision limit, E. A. Moore and M. Mortimer, J. Mag. Res., 91 (1991) 392.

  • Solid State Chemistry, L. E. Smart and E. A. Moore, CRC, (3rd Ed.) 2005.