Dr. Moore's research interests are in theoretical
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.
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,
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)
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.,
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
Solid State Chemistry, L. E. Smart and E.
A. Moore, CRC, (3rd Ed.) 2005.