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Dr Elaine Moore

Profile summary

  • Visiting Informal Academic
  • Honorary Associate
  • Faculty of Science, Technology, Engineering & Mathematics
  • School of Life, Health & Chemical Sciences
  • e.a.moore

Professional biography

Reader in Theoretical Chemistry

Co-author of Solid State Chemistry: An Introduction, (4th edition) Taylor and Francis Group LLC, 2012..

My main research interest is in computational solid state chemistry, particularly in the effect of point defects on properties of the solid. A  recent project applies computational chemistry to biological chemistry. 

Research interests

The properties of solids are often profoundly changed by the substitution of a small number of atoms (dopant atoms) by atoms of a different element. I am interested in using different computational techniques to rationalise and predict structures, magnetic and electrical properties of solids containing dopant atoms. Atomistic simulation is used to determine the preferred location of dopant atoms. Magnetic ordering, band structure and band gaps are investigated using ab initio methods.

A recent extension to this work is the use of atomistic simulation to study biological molecules.

Previously I worked on the theory and calculation of parameters describing magnetic resonance spectra and still retain some interest in this area.


Current Research Interests

Exploration of band structure and spin states of transition metal oxides

This uses ab initio calculations to explore the effect of point defects and atom substitution on transition metal oxides. Substitution of different atoms can lead to a solid becoming or ceasing to be ferromagnetic, or acquiring increased magnetoresistance. Such properties are exploited in the electronics industry.

Nano particle catalysts for direct oxidation fuel cells



Modelling of pairing of modified DNA bases

Modified bases are the focus of this particular study as they are of paramount significance due to the genetic information contained within these bases, and hence their importance in carcinogenesis, mutation and even their use in cancer therapy. In our efforts to understand the roles of base-damaged DNA in cancer, Dr. Xu and co-workers have developed methods for chemical synthesis of 6-thioguanine and 4-thiothymine in DNA and explored their chemical and biological properties. However there is no molecular explanation of such marked difference between these two similar thio-bases.
The aim of this project is to model base pairing in cases like these to aid in our understanding of why some modifications lead to incorrect pairing but not others.

Teaching interests

My teaching interests are mainly in inorganic and theoretical chemistry and I was chair of the residential school module Transition Metal Chemistry:Synthesis and Structure, SXR343. I also contributed to Inorganic Chemistry, S343, Metals and Life 347 and an analytical science module, S240.

I am currently chairing  a new level 2 chemistry module, S215 Chemistry:essential concepts which is delivered entirely onscreen.

In the past I have contributed to  The Molecular World, S205, The Quantum World, SM358, and Planetary Science and the search for Life, S283. I also made contributions to several courses that are no longer presented: Discovering Science, S103, Inorganic Chemistry: Concepts and Case Studies, S247, Astronomy and Planetary Science, S281 and Matter in the Universe, S256.

With Dr. L. E. Smart I have produced an undergraduate textbook in Solid State Chemistry which is now in its 4th edition : Solid State Chemistry: An Introduction, L. E. Smart and E. A. Moore, CRC Press, Taylor and Francis Group LLC, 2012.

I have also delivered lectures in computational chemistry to M.Sc. students in Ethiopia and Sudan.

Research Activity

Research groups

NameTypeParent Unit
Biomedical Research Network (BRN)NetworkFaculty of Science
Centre for Earth, Planetary, Space and Astronomical Research (CEPSAR)CentreFaculty of Science

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