Biography
I was appointed as a Lecturer at Keele in April 1988, and since then have been promoted to Senior Lecturer (1996) and Reader (2000). Previously I did postdoctoral research at UCL, Birkbeck College and Keele. My first degree, BSc (Hons) Chemistry and Physics, was from UCL (1978), and my PhD, on computer modelling of molecular crystals, was obtained in 1984 under the supervision of Dr S H Walmsley. I got my DSc degree from the University of London in 2003.
Research and scholarship
My research interests are in the computer modelling of inorganic materials, particularly those with industrial applications. Most recently I have been looking at mixed metal fluorides and oxides, which have applications in electronics and in optical devices. The functionality of these materials often depends on doping by other metals, including rare earths and transition metals, and the aim is to use computer modelling to predict materials or combinations of materials which will be useful for particular applications. A range of computer modelling techniques are being employed, ranging from energy minimisation to quantum mechanical methods.
I am also interested in the potential uses of social media in teaching and research. I have a Facebook teaching page which is an example of my activities in this area.
Further information can be obtained from my personal web pages.
Teaching
Year 2
- CHE-20042: Digital Forensics
- CHE-20059/65: Physical & Structural Chemistry
Year 3
- CHE-30050: Chemistry Research Project
- CHE-30042: Inorganic, Physical and Solid State Chemistry
- CHE-30043: Materials Chemistry and Catalysis
- CHE-30029: Forensic Dissertation
- CHE-30033: Evaluation of Evidence: Explosives and Arson
- CHE-30035: Advanced Topics in Forensics Analysis
Selected Publications
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Effect of trivalent rare earth doping in cadmium silicates hosts: a theoretical study. PHYSICA SCRIPTA, Article ARTN 125829, vol. 97(12). link> doi> full text>2022.
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Defects in MgB4O7 (pure and doped with lanthanides): A case study using a computational modelling approach. Physica B: Condensed Matter, Article 414049, vol. 640. link> doi> link> full text>2022.
- 2022.
- 2021.
-
Optical spectroscopy study of Eu-doped ions in BaAl2O4 phosphors. JOURNAL OF LUMINESCENCE, Article ARTN 118011, vol. 236. link> doi> full text>2021.
Full Publications Listshow
Journal Articles
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Effect of trivalent rare earth doping in cadmium silicates hosts: a theoretical study. PHYSICA SCRIPTA, Article ARTN 125829, vol. 97(12). link> doi> full text>2022.
-
Defects in MgB4O7 (pure and doped with lanthanides): A case study using a computational modelling approach. Physica B: Condensed Matter, Article 414049, vol. 640. link> doi> link> full text>2022.
- 2022.
- 2021.
-
Optical spectroscopy study of Eu-doped ions in BaAl2O4 phosphors. JOURNAL OF LUMINESCENCE, Article ARTN 118011, vol. 236. link> doi> full text>2021.
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Intrinsic defects and non-stoichiometry in undoped cadmium silicate hosts. JOURNAL OF ALLOYS AND COMPOUNDS, Article ARTN 157580, vol. 857. link> doi> full text>2021.
- 2020.
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Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation. JOURNAL OF SOLID STATE CHEMISTRY, Article ARTN 121608, vol. 292. link> doi> full text>2020.
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Computer Simulation of the Incorporation of V2+, V3+, V4+, V(5+)and Mo3+, Mo4+, Mo5+, Mo(6+)Dopants in LiNbO3. CRYSTALS, Article ARTN 457, vol. 10(6). link> doi> full text>2020.
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Site-selective laser spectroscopy and defect configurations of the Nd3+-Li+ centres in ZnO powders. JOURNAL OF ALLOYS AND COMPOUNDS, Article ARTN 153306, vol. 817. link> doi> full text>2020.
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Computer modeling of Zircon (ZrSiO4)—Coffinite (USiO4) solid solutions and lead incorporation: Geological implications. Stratigraphy and Timescales, 217-227, vol. 4. doi> link> full text>2019.
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Ln(3+) doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy. OPTICAL MATERIALS, 212-216, vol. 92. link> doi> full text>2019.
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A computational and spectroscopic study of Dy3+ doped BaAl2O4 phosphors. OPTICAL MATERIALS, 328-332, vol. 83. link> doi> full text>2018.
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A Computer Simulation Study of Point Defects in Diopside and the Self-diffusion of Mg and Ca by a Vacancy Mechanism. Mineralogical Magazine, 599-606, vol. 62(5). doi>1998.
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Computer Modelling of Hafnium Doping in Lithium Niobate. CRYSTALS, Article ARTN 123, vol. 8(3). link> doi> full text>2018.
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Atomistic simulation and XAS investigation of Mn induced defects in Bi12TiO20. JOURNAL OF SOLID STATE CHEMISTRY, 210-216, vol. 238. link> doi> full text>2016.
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Host anion and cation diffusion in lithium niobate at high temperatures. Annales de Chimie - Science des Matériaux, 217-224, vol. 39(3-4). doi>2015.
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Optical properties of Pr and Eu-doped SrAl12O19: A theoretical study. OPTICAL MATERIALS, 105-109, vol. 48. link> doi> full text>2015.
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On the compositional variability of dalyite, K2ZrSi6O15: a new occurrence from Terceira, Azores. MINERALOGICAL MAGAZINE, 547-565, vol. 80(4). link> doi> full text>2016.
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Study of Eu3+ -> Eu2+ reduction in BaAl2O4:Eu prepared in different gas atmospheres. MATERIALS RESEARCH BULLETIN, 348-351, vol. 61. link> doi> link> full text>2015.
- 2014.
- 2014.
- 2014.
- 2014.
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229Thorium-doped calcium fluoride for nuclear laser spectroscopy. Journal of Physics: Condensed Matter, 105402, vol. 26(10). link> doi> link> full text>2014.
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Modelling rare-earth doped BaMgF4: a potential laser material. Phys. Stat. Sol. C, 153-155, vol. 10(2). doi>2013.
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An atomistic simulation study of the effects of dopants on the morphology of YLiF4. Phys. Stat. Sol. C, 156-159, vol. 10(2). doi>2013.
- 2013.
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Atomistic modelling of actinide oxides for nuclear fuel applications. Phys. Stat. Sol. C, 197-201, vol. 10(2). doi>2013.
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Computer modelling of undoped and Eu3+-doped LiLa(WO4)2. Phys. Stat. Sol. C, 165-167, vol. 10(2). doi>2013.
- 2012.
- 2012.
- 2011.
- 2011.
- 2010.
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Computer modelling of Bi12TiO20: intrinsic defects, ion migration and rare earth ion incorporation. Optical Materials, 1375-1376, vol. 32. link>2010.
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Computer modelling of thorium doping in LiCaAlF(6) and LiSrAlF(6): application to the development of solid state optical frequency devices. J Phys Condens Matter, 325403, vol. 21(32). doi>2009.
- 2009.
- 2008.
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Computer Simulation Studies of Zeolite Structure. Molecular Simulation, 207-224, vol. 1. doi>1988.
- 2007.
- 2005.
- 2005.
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Computer modelling of mixed metal fluorides for optical applications. Dalton Transactions. doi>2004.
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Lanthanide transport in stabilised zirconias: interrelation between ionic radius and diffusion coefficient. Journal of Chemical Physics, 5482-5487, vol. 121(11). doi>2004.
- 2004.
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A computational study of the structure, lattice and defect properties of F- and OH-tapaz. Journal pf Physics: Condensed Matter.2004.
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Computer modelling of divalent, trivalent and tetravalent ion doping in LiCaAIF6 and LiSrAIF6. Journal of Physics: Condensed Matter, 8733-8741, vol. 16. doi>2004.
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Computer modelling of divalent, trivalent and tetravalent ion doping in LiCaAlF6 and LiSrAlF6. Journal of Physics: Condensed Matter, 8733-8741, vol. 16.2004.
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Computer modelling of doping and ion implantation of F- and OH- topaz. Nuclear Instruments and Methods in Physics Research B, 42-45, vol. 218C.2004.
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Computer modelling of radiation generated defects in BGO scintillators. Nuclear Instruments and Methods in Physics Research B, 145-157, vol. 218C. doi>2004.
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Defect simulation and crystal field studies of Ln3+: LiCaAlF6 and LiSrAlF6. Nuclear Instruments and Methods in Physics Research B, 232-235.2004.
- 2004.
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Computer modelling if ion migration in zirconia. Philosophical Magazine, 3309-3325, vol. 83(29). doi>2003.
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Computer modelling of defect structure and rare earth doping in LiCaAlF6 and LiSrAlF6. Journal of Physics: Condensed Matter, 2523-2533, vol. 15. doi>2003.
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Oxygen Diffusion in Yttria Stabilised Zirconia - Experimental Results and Molecular Dynamics Calculations. Physical Chemistry, Chemical Physics, 2219-2224, vol. 5(11). doi>2003.
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Predicting the spectroscopic behaviour of Eu3+ in BaLiF3 via defect modelling and crystal field parameter calculations. Chemical Physics Letters, 90-94, vol. 369(1-2). doi>2003.
- 2002.
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A computational study of the influence of oxygen incorporation on crystal growth and contamination in BaLiF3. Nuclear Instruments and Methods in Physics Research B, 32-36, vol. 191. doi>2002.
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COMPUTER MODELLING OF DEFECTS AND DOPANTS IN MIXED METAL FLUORIDES. Radiation Effects and Defects in Solids, 795-798, vol. 157.2002.
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Computer simulation of defect structure in sillimanite and mullites. Physics and Chemistry of Minerals, 341-345, vol. 29. doi>2002.
- 2002.
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Molecular Dynamics simulation of anhydrous lithium acetate: crystalline and molten phases. Journal of Non-Crystalline Solids, 281-290, vol. 303(2). doi>2002.
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Parallel Computational and experimental studies of the morphological modification of calcium by cobalt. Journal of Crystal Growth, 366-344, vol. 243. doi>2002.
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Computer Modelling of Materials for Solid State Laser Applications. Radiation Effects and Defects in Solids, 243-247, vol. 154(3-4). doi>2001.
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Computer modelling of molecular ionic materials. Current Opinion in Solid State and Materials Science, 463-467, vol. 5. doi>2001.
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Computer modelling of rare-earth dopants in BaLiF3. Journal of Physics: Condensed Matter, 2147-2154, vol. 13(10). doi>2001.
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Ionic Transport in Barium Lithium Fluoride. Radiation Effects and Defects in Solids, 393-396, vol. 155(1-4). doi>2001.
- 2000.
- 2000.
- 1999.
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The road to ammonium nitrate. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, U708, vol. 217. link>1999.
- 1998.
- 1998.
- 1998.
- 1998.
- 1997.
- 1996.
- 1996.
- 1995.
- 1995.
- 1995.
- 1995.
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Computer Modelling of Defects in Solids. Pesq. Desenv. Tecnol., 6-8, vol. 19.1995.
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Computer Modelling of Molecular Ionic Materials. Pesq. Desenv. Tecnol., 9-10, vol. 19.1995.
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Defects Induced by Divalent Impurities in BaLiF3. Pesq. Desenv. Tecnol., 11-13, vol. 19.1995.
- 1994.
- 1994.
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INTERATOMIC POTENTIALS FOR CACO3 POLYMORPHS (CALCITE AND ARAGONITE), FITTED TO ELASTIC AND VIBRATIONAL DATA. PHYSICS AND CHEMISTRY OF MINERALS, 80-87, vol. 19. link>1992.
- 1992.
- 1991.
- 1991.
- 1991.
- 1990.
- 1990.
- 1990.
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A New Method for determining Water-Cation Short-Range Potentials for modelling Water in Aluminosilicate Lattices. Journal of Chemical Physics, 3573-3577, vol. 93.1990.
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Computer Simulation of the Monoclinic Distortion in Silicalite. Chemical Communications, 782-783.1990.
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Computing the Structure of Pillared Clays. Advanced Materials, 487-490, vol. 2.1990.
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Computer Simulations in Zeolite Catalysis Research. Molecular Simulation, 121-136, vol. 4. doi>1989.
- 1989.
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COMPUTER SIMULATIONS IN ZEOLITE CATALYSIS RESEARCH (vol 4, pg 121, 1989). MOLECULAR SIMULATION, 251, vol. 4(4). link>1989.
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Computer Simulation Studies of Zeolite Structure and Stability. Studies in Surface Science and Catalysis, 203-208, vol. 52.1989.
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Industrial Applications of Simulation Studies in Solid State Chemistry. Molecular Simulation, 46-69, vol. 3.1989.
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Rigid Ion and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs. Studies in Surface Science and Catalysis, 763-771, vol. 49B.1989.
- 1988.
- 1988.
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The Relative Stability of Zeolite Frameworks. Studies in Surface Science and Catalysis, 317-322, vol. 37.1988.
- 1987.
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A New Method to determine the Interfacial Tension in Monte Carlo Simulations. Chemical Physics Letters, 343-346, vol. 133.1987.
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The Calculation of Basic Defect Parameters in UO2. Philosophical Magazine: Structure and Properties of Condensed Matter, 27-50, vol. 53.1986.
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The Structure of Water at a Neutral Interface. Journal of Electroanalytical Chemistry, 131-137, vol. 206.1986.
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Calculation of the Basic Defect Energies of UO2. Physica B: Condensed Matter, 136-138, vol. 131.1985.
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Theoretical Studies of the Point Defect Properties of UO2. Annales de Chimie: Science des Materiaux, 227-237, vol. 10.1985.
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Trapping and Solution of Fission Xe in UO2: Part 1. Single Gas Atoms and Solution from Underpressurised Bubbles. Journal of Nuclear Materials, 161-166, vol. 127.1985.
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Trapping and Solution of Fission Xe in UO2: Part 2. Solution from Small Overpressurised Bubbles. Journal of Nuclear Materials, 167-169, vol. 127.1985.
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Trapping and Solution of Fission Xe on UO2. European Applied Research Reports, 1333-1345, vol. 5(6).1984.
Chapters
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Computer modelling of Zircon (ZrSiO4)—Coffinite (USiO4) solid solutions and lead incorporation: Geological implications. In Stratigraphy & Timescales volume 4. Elsevier. doi> full text>
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Lattice Energy and Free Energy Minimisation Techniques. In Computer Modelling in Inorganic Crystallography. Catlow CRA (Ed.). Academic Press.1997.
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Lattice Energy and Free Energy Minimisation of Zeolites. In Modelling of Structure and Reactivity in Zeolites. Catlow CRA (Ed.). Academic Press.1992.
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Computer Simulation of Inorganic Materials. In Computer Modelling of Fluids, Polymers and Solids. Catlow CRA, Parker SC, Allen MP (Eds.). (vol. 293).1990.
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Transputer Molecular Dynamics with Electrostatic Forces. In Applications of Transputers. Pritchard DJ and Scott CJ (Eds.). (vol. 2).1990.
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Modelling of Inorganic Crystals and Glasses using Many-Body Potentials. In Atomistic Simulation of Matter : beyond Pair Potentials. Vitek V and Srolovitz DJ (Eds.). Plenum.1989.
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Computer Simulation of Hydrated Minerals. In Water and Aqueous Solutions. Neilson GW and Enderby JE (Eds.). Bristol: Adam Hilger.1986.
Other
- 2018.
- 2017.
- 2017.
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Modelling the concentration dependence of doping in optical materials. 12TH EUROPHYSICAL CONFERENCE ON DEFECTS IN INSULATING MATERIALS (EURODIM 2014) (vol. 80). link> doi> full text>2015.
- 2014.
- 2010.
- 2010.
- 2010.
- 2010.
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Computer modelling of intrinsic defects and rare earth doping in KYF4, K2YF5 and KY3F10. In MEG. Valerio & RA. Jackson (Eds.). Journal of Physics: Conference Series (p. 012040, vol. 249). doi>2010.
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Computer modelling of intrinsic defects and rare earth doping in KYF4, K2YF5 and KY3F10. In MEG. Valerio & RA. Jackson (Eds.). Journal of Physics: Conference Series (p. 012040, vol. 249). doi>2010.
- 2010.
- 2010.
- 2008.
- 2007.
- 2007.
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Computer modelling of intrinsic and substitutional defects in LiNbO3. Physica Status Solidi C - Current Topics in Solid State Physics (pp. 1201-1204, vol. 4). doi>2007.
- 2007.
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Investigation into thallium sites and defects in doped scintillation crystals. Physica Status Solidi. C: Current Topics in Solid State Physics (pp. 1008-1011, vol. 4). doi>2007.
- 2005.
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Computer modelling of the optical behaviour of rare earth dopants in BaY2F8. Physica Status Solidi. C: Current Topics in Solid State Physics (pp. 476-480, vol. 2).2005.
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Modelling intrinsic defects and transport mechanisms in the bismuth germanate crystalline system. Physica Status Solidi. C: Current Topics in Solid State Physics (pp. 485-489, vol. 2).2005.
- 2004.
- 2004.
-
Computer modelling of mixed metal fluorides for optical applications. Dalton Transactions: an international journal of inorganic chemistry (pp. 3098-3100, vol. 19).2004.
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Computer modelling of the optical properties of doped mixed metal fluoride materials. Advances in Science and Technology (vol. 42).2004.
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Computer Modelling of the Structure, Lattice and Defect Properties Of F- And OH- Topaz. Radiation Effects and Defects in Solids (pp. 845-848, vol. 157).2002.
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Molecular Dynamics Simulations of the Structure and Properties of Lithium Acetate Glass. Physics and Chemistry of Glasses (pp. 119-123, vol. 43C).2002.
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Computer Modelling of Defects and Dopants in Barium Lithium Fluoride. In P. Vincenzini & V. Buscaglia (Eds.). Mass and Charge Transport in Inorganic Materials: Fundamentals to Devices (vol. 1).2001.
- 2000.
-
COMPUTER MODELLING OF COMPLEX MOLECULAR IONIC MATERIALS. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (p. 216, vol. 55). link>1999.
- 1999.
- 1999.
- 1999.
- 1999.
-
Morphological Modelling of Inorganic Particulates: Alkali Perchlorate Systems. Proceedings of IChemE World Congress on Particle Technology.1998.
- 1996.
-
Characterisation of Crystal Structure/Morphology Relationships. Proceedings of The 5th World Congress of Chemical Engineering (pp. 692-697, vol. 5).1996.
- 1996.
- 1995.
-
Loading and location of water molecules in the zeolite clinoptilolite. Studies in Surface Science and Catalysis (pp. 117-124, vol. 97). link>1995.
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Derivation of Interatomic Force-Fields for Alkali Perchlorates and their Application to Morphological Modelling. The 1994 IChemE Research Event (pp. 698-700, vol. 2).1994.
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Computer Modelling of Microporous Solids. In R. von Ballmoos, JB. Higgins & MMJ. Treacy (Eds.). Proceedings from the Ninth International Zeolite Conference, Montreal 1992 (pp. 703-708, vol. 1).1993.
-
Defect Simulations in CaF2 with AlF3, YbF3 and LaF3. In O. Kanert & J-M. Spaeth (Eds.). Defects in Insulating Materials (pp. 786-791, vol. 2). World Scientific.1993.
- 1992.
School address
Lennard-Jones School of Chemical and Physical Sciences
Lennard-Jones Building
Keele University
Staffordshire
ST5 5BG, UK
Phone (School Office): +44 (0)1782 733033, +44 (0)1782 733313
Email: chemistry@keele.ac.uk, forensics@keele.ac.uk, physics@keele.ac.uk
Programme directors
Chemistry and Medicinal Chemistry
Dr Matthew O'Brien
Tel : +44 (0)1782 734371
Email : m.obrien@keele.ac.uk
Forensic Science
Dr Jamie K. Pringle
Tel : +44 (0)1782 733163
Email : j.k.pringle@keele.ac.uk
Physics and Astrophysics
Dr Arumugam Mahendrasingam
Tel : +44 (0)1782 733312
Email : a.mahendrasingam@keele.ac.uk
Admission tutors
Chemistry and Medicinal Chemistry
Dr Natalie Capel
Tel : +44 (0)1782 733584
Email : n.j.capel@keele.ac.uk
Forensic Science
Victoria Cartwright
Tel : +44 (0)1782 733584
Email : v.cartwright@keele.ac.uk
Physics and Astrophysics
Dr Patrick Connell
Tel : +44 (0)1782 733892
Email : physics@keele.ac.uk or p.j.connell@keele.ac.uk