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Publications

2013

  1. PbO2: from semi-metal to transparent conducting oxide by defect chemistry control
    Walsh A., Kehoe A.B., Temple D.J., Watson G.W. and Scanlon D.O
    Chemical Communications 49, 448-450 (2013)
    DOI: 10.1039/C2CC35928F

2012

  1. On the possibility of p-type SnO2
    Scanlon D.O. and Watson G.W.
    Journal of Materials Chemistry 22, 25236-25245 (2012)
    DOI: 10.1039/C2JM34352E

  2. Cooperative mechanism for the diffusion of Li+ ions in LiMgSO4F
    Salanne, M., Marrocchelli D., and Watson G.W.
    Journal of Physcal Chemistry C 116, 18618-18625 (2012)
    DOI: 10.1039/JP304767D

  3. Charge localization increases chemical expansion in cerium-based oxides
    Marrocchelli D., Bishop S.R., Tuller H.L., Watson G.W. and Yildiz B.
    Physcal Chemistry Chemical Physics 14, 12070-12074 (2012)
    DOI: 10.1039/C2CP40754J

  4. Geometry, Electronic Structure, and Bonding in CuMCh2 (M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?
    Temple D.J., Kehoe A.B., Allen J.P., Watson G.W. and Scanlon D.O.
    Journal of Physical Chemistry C 116, 7334-7340 (2012)
    DOI: 10.1021/jp300862v

  5. The synthesis and characterisation of novel ferrocenyl polyphenylenes
    Roberts D.J., Nolan D., Maille G.M.O., Watson G.W. Singh A., Ledoux-Rak I. and Draper S.M.
    Dalton Transactions 41, 8850-8860 (2012)
    DOI: 10.1039/c2dt30542a

  6. Comment on "Uncovering the Complex Behavior of Hydrogen in Cu2O" Reply
    Scanlon D.O. and Watson G.W.
    Physical Review Letters 21, 219704 (2012)
    DOI: 10.1103/PhysRevLett.108.219704

  7. Computational study of the proton affinity and basicity of structurally diverse a1-adrenoceptor ligands
    Matijssen C., Kinsella G.K., Watson G.W. and Rozas I.
    Journal of Physical Organic Chemistry 25, 351-360 (2012)
    DOI: 10.1002/poc.1940

  8. Analysis of the Intrinsic Defects in CeO2 using a Koopmans-Like GGA plus U Approach
    Keating P.R., Scanlon D.O., Morgan B.J. Galea N.M. and Watson G.W.
    Journal of Physical Chemistry 116, 2443-2452 (2012)
    DOI: 10.1021/jp2080034

  9. Oxygen Vacancy Ordering and the Conductivity Maximum in Y2O3-Doped CeO2
    Burbano M., Norberg S.T., Hull S., Eriksson S.G., Marrocchelli D., Madden P.A., Watson, G.W.
    Chemistry of Materials 24, 222-229 (2012)
    DOI: 10.1021/cm2031152

2011

  1. Nature of the Band Gap and Origin of the Conductivity of PbO2 Revealed by Theory and Experiment
    Scanlon D.O., Keohoe A.B., Watson G.W., Jones M.O., David W.I.F., Payne D.J., Egdell R.G., Edwards P.P. and Walsh A.
    Physical Review Letters 107, 246402 (2011).
    DOI: 10.1103/PhysRevLett.107.246402

  2. Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO2
    Kehoe A.B., Scanlon D.O. and Watson G.W.
    Chemistry of Materials 23, 4464-4468 (2011)
    DOI: 10.1021/cm201617d

  3. Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections
    Allen J.P., Scanlon D.O., Parker S.C. and Watson G.W.
    Journal of Physical Chemistry C, 115, 19916-19924 (2011)
    DOI: 10.1021/jp205148y

  4. Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory
    Burbano M., Scanlon D.O and Watson G.W.
    Journal of the American Chemical Society 133, 15065-15072 (2011)
    DOI: 10.1021/ja204639y

  5. Electronic structures of silver oxides
    Allen J.P., Scanlon D.O. and Watson G.W.
    Physical Review B, 84, 115141 (2011)
    DOI: 10.1103/PhysRevB.84.115141

  6. Role of Lithium Ordering in the LixTiO2 Anatase -> Titanate Phase Transition
    Morgan B.J. and Watson G.W.
    Journal of Physical Chemistry Letters, 2, 1657-1661 (2011)
    DOI: 10.1021/jz200718e

  7. A dipole polarizable potential for reduced and doped CeO2 obtained from first principles
    Burbano M., Marrocchelli D., Yildiz B., Tuller H.L., Norberg S.T., Hull S., Madden P.A. and Watson G.W..
    Journal of Physics: Condensed Matter, 23, 255402 (2011)
    DOI:10.1088/0953-8984/23/25/255402

  8. Stereochemistry of post-transition metal oxides: revision of the classical lone pair.
    Walsh A., Payne D.J. Egdell R.G. and Watson G.W.
    Chem. Soc. Rev. 40, 4455-4463 (2011)
    DOI: 10.1039/C1CS15098G

  9. Uncovering the complex behaviour of hydrogen in Cu2O.
    Scanlon D.O. and Watson G.W.
    Physical Review Letters 106, 186403 (2011)
    DOI: 10.1103/PhysRevLett.106.186403

  10. Nature of the band gap of Tl2O3.
    Scanlon D.O. Kehoe A.B. and Watson G.W.
    Physical Review B, 83, 233202 (2011)
    DOI: 10.1103/PhysRevB.83.233202

  11. Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels.
    Scanlon D.O. and Watson G.W.
    Physical Chemistry and Chemical Physics, 13, 9667-9675 (2011))
    DOI: 10.1039/C0CP02562C

  12. Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).
    Godinho, K.G., Morgan, B.J., Allen, J.P., Scanlon D.O. and Watson G.W.
    Journal of Physics: Condensed Matter, 23, 334201 (2011)
    DOI:10.1088/0953-8984/23/33/334201

  13. A Comparative Picosecond Transient Infrared Study of 1-Methylcytosine and 5’-dCMP That Sheds Further Light on tthe Excited States of Cytosine Derivatives.
    Keane, P.M., Wojdyla, M., Doorley, G.D., Watson, G.W., Clark, I.P., Greetham, G.M., Parker, A.W., Towrie, M., Kelly, J.M. and Quinn, S.J.
    Journal of the American Chemical Society 133, 4212-4215 (2011)
    DOI: 10.1021/ja1106089

  14. Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3 using GGA and hybrid DFT
    Allen, J.P., Nilsson M.K., Scanlon D.O. and Watson G.W.
    Physical Review B 83, 035207, (2011)
    DOI: 10.1103/PhysRevB.83.035207

  15. The origin of the enhanced oxygen storage capacity of Ce1-x(Pd/Pt)xO2
    Scanlon D.O., Morgan B.J. and Watson G.W.
    Physical Chemistry Chemical Physics 13, 4279-4284 (2011)
    DOI: 10.1039/c0cp01635g

  16. Understanding the p-type defect chemistry of CuCrO2
    Scanlon D.O. and Watson G.W.
    Journal of Materials Chemistry Volume 21, 3655-3663 (2011)
    DOI: 10.1039/c0jm03852k

2010

  1. Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory
    Scanlon D.O. and Watson G.W.
    Journal of Physical Chemistry Letters 1, 3195-3199 (2010)
    DOI: 10.1021/jz1011725

  2. Electronic Energy Changes Associated with Guanine Quadruplex Formation: An Investigation at the Atomic Level
    Taylor A., Taylor J., Watson G.W. and Boyd R.J.
    Journal of Physical Chemistry B 114, 9833-9839 (2010)
    DOI: 10.1021/jp912013k

  3. Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory
    Allen J.P., Scanlon D.O. and Watson G.W.
    Physical Review B 81, 161103 (2010)
    DOI: 10.1103/PhysRevB.81.161103

  4. Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis
    Scanlon D.O. and Watson G.W.
    Applied Physics Letters 97, 3491179 (2010)
    DOI: 10.1063/1.3491179

  5. Theoretical and Experimental Study of the Electronic Structures of MoO3 and MoO2
    Scanlon D.O., Watson, G.W., Payne D.J., Atkinson G.R., Egdell R.G. and Law D.S.L.
    Journal of Physical Chemistry C 114, 4636-4645 (2010)
    DOI: 10.1021/jp9093172

  6. Undoped n-Type Cu2O: Fact or Fiction?
    Scanlon, D.O. and Watson, G.W.
    Journal of Physical Chemistry Letters 1, 2582-2585 (2010)
    DOI: 10.1021/jz100962n

  7. Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations
    Morgan, B.J. and Watson G.W.
    Journal of Physical Chemistry C 114, 2321-2328 (2010)
    DOI: 10.1021/jp9088047

  8. Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles
    Godinho K.G., Carey J.J., Morgan B.J. Scanlon D.O. and Watson G.W.
    Journal of Materials Chemistry 20, 1086-1096 (2010)
    DOI: 10.1039/b921061j

  9. Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights
    Scanlon D.O., Godinho K.G., Morgan B.J. and Watson G.W.
    Journal of Chemical Physics 132, 024707 (2010)
    DOI: 10.1063/1.3290815

2009

  1. Polaronic trapping of electrons and holes by native defects in anatase TiO2
    Morgan, B.J. and Watson G.W.
    Physical Review B 80, 233102

  2. Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy
    Shin D, Foord J.S., Payne D.J., Arnold T., Aston D.J., Egdell R.G., Godinho K.G., Scanlon D.O., Morgan B.J., Watson G.W., Mugnier E., Yaicle C., Rougier A., Colakerol L., Glans P.A., Piper L.F.J. and Smith, K.E.
    Physical Review B 80, 233105 (2009)

  3. (Cu2S2)(Sr3SC2O5)-A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.
    Scanlon D.O. and Watson, G.W.
    Chemistry of Materials 21, 5435-5442 (2009)

  4. Scanlon D.O., Morgan B.J., Watson G.W. and Walsh A.
    Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment
    Physical Review Letters 103, 096405 (2009)

  5. Scanlon D.O., Walsh A. and Watson G.W.
    Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis
    Chemistry of Materials 21, 4568-4576 (2009)

  6. Scanlon D.O., Morgan B.J., and Watson G.W.
    Modelling the Polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA plus U
    Journal of Chemical Physics 131, 124703 (2009)

  7. Scanlon D.O., Galea N.M, Morgan B.J, and Watson G.W.
    Reactivity on the (110) Surface of Ceria: A GGA plus U Study of Surface Reduction and the Adsorption of CO and NO2.
    Journal of Physical Chemistry C 113, 11095-11103, (2009)

  8. Morgan B.J., Scanlon D.O. and Watson G.W.
    Small polarons in Nb- and Ta-doped rutile and anatase TiO2.
    Journal of Materials Chemistry 19, 5175-5178 (2009)

  9. Morgan B.J. and Watson G.W.
    A DFT+U study of oxygen vacancy formation at the (110), (100), (101) and (001) surfaces of rutile TiO2
    Journal of Physical Chemistry C 113, 7322-7328 (2009)

  10. Morgan B.J. Scanlon D.O. and Watson G.W.
    The Use of the `+U' Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO2 and TiO2, and Li-doping of MgO.
    E-journal of Surface Science and Nanotechnology, 7, 389-394 (2009)

  11. Arnold T., Payne D.J., Bourlange A., Hu J.P., Egdell R.G., Piper L.F.J, Colakerol L., De Masi A.,. Glans P.A., Learmonth T., Smith, K.E. Guo J., Scanlon D.O., Walsh A., Morgan B.J. and Watson G.W.
    X-ray spectroscopic study of the electronic structure of CuCrO2
    Physical Review B 79, 075102 (2009)

  12. Galea N.M, Scanlon D.O, Morgan B.J, and Watson G.W.
    A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption
    Molecular Simulation 35, 577-583 (2009)

  13. Scanlon D.O, Walsh A., Morgan B.J. and Watson G.W.
    Competing defect mechanisms and hydrogen adsorption on Li-doped MgO low index surfaces: A DFT+U study
    E-journal of Surface Science and Nanotechnology 7, 395-404 (2009)

  14. Taylor J., Whiteford N.E., Bradley G.B. and Watson G.W.
    Validation of all-atom phosphatidylcholine lipid force fields in the tensionless NPT ensemble
    Biochimica et Biophysica Acta, Biomembranes 1788, 638-649 (2009)

  15. Natasha M. Galea, David O. Scanlon, Paul Martin and Graeme W. Watson
    Defect Ceria Surfaces : Comparing Interatomic Potentials with Density Functional Theory
    E-journal of Surface Science and Nanotechnology 7, 413-420 (2009)

  16. David O. Scanlon, Aron Walsh, Benjamin J. Morgan, Graeme W. Watson, David J. Payne and Russel G. Egdell
    The Effect of Cr Substitution on the Electronic Structure of CuAl1-xCrxO2
    Physical Review B 79, 035101 (2009)

  17. Godinho K.G., Walsh A. and Watson G.W.
    Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2
    Journal of Physical Chemistry C 113, 439-448 (2009)

2008

  1. Scanlon D.O., Walsh A., Morgan B.J. and Watson G.W.
    An ab initio study of reduction of V2O5 through the formation of oxygen vacancies and Li intercalation
    journal of Physical Chemistry C 112, 9903-9911 (2008)

  2. dos Santos C.M.G, McCabe T., Watson G.W., Kruger P.E and Gunnlaugsson T.
    The Recognition and Sensing of Anions through Positive Allosteric Effects Using Simple Urea Amide Receptors
    Journal of Organic. Chemistry 73, 9235-9244 (2008)

  3. Godinho, K.G., Watson, G.W., Walsh, A., Green, A.J.H., Payne, D.J., Harmer, J., Egdell, R.G.
    A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy /
    journal of Materials Chemistry 18, 2798-2806 (2008)

  4. Moore, D. Watson, G.W. Gunnlaugsson, T. and Matthews S.E.
    Selective formation of the rctt chair stereoisomers of octa-O-alkyl resorcin[4]arenes using Bronsted acid catalysis
    New Journal of Chemistry 32, 994-1002 (2008)

2007

  1. Morgan B.J. and Watson G.W.
    A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface.
    Surface Science 601, 5034-5041 (2007).

  2. Walsh A. and Watson G.W.
    Polymorphism in bismuth stannate: A first principles study
    Chemistry of Materials 19, 5158-5164 (2007)

  3. Scanlon D.O. Walsh A. Morgan B.J. Noland M. Fearon J. and Watson G.W.
    Surface sensitivty in Lithium doping of MgO: A density functional theory study with correction for on site coulomb interactions
    Journal of Physical Chemistry 111, 7971-7979 (2007).

  4. Payne D.J., Egdell R.G., Paolicelli G., Offi F., Panaccione G., Lacovig P., Monaco G., Vanko G., Walsh A., Watson G.W., Guo J., Beamson G., Glans P.A., Learmonth T., Smith K.E.
    Nature of electronic states at the Fermi level of metallic beta-PbO2 revealed by hard x-ray photoemission spectroscopy
    Physical Review B 75, 153102 (2007)

  5. Quinn S., Doorley G.W., Watson G.W., Cowan A.J., George M.W., Parker A.W., Ronayne K.L., Towrie M., Kelly J.M.
    Ultrafast IR spectroscopy of the short-lived transients formed by UV excitation of cytosine derivatives
    Chemical Communications 21, 2130-2132 (2007).

  6. Kinsella G.K., Rodriguez F., Watson G.W. and Rozas I.
    Computational approach to the basicity of a series of alpha 1 adrenoceptor ligands in aqueous solution
    Bioorganic and Medicinal Chemistry 15, 2850-2855 (2007).

  7. Martin P., Parker S.C., Sayle D.C. and Watson G.W.
    Atomstic modelling of mutilayered ceria nanotubes
    Nano Letters 7, 543-546 (2007).

  8. Payne D.J, Egdell R.G., Law D.S.L., Glans P.A., Learmonth T., Smith K.E., Guo J., Walsh A. and Watson G.W.
    Experimental and theoretical study of the electronic structures of a-PbO and b-PbO2
    Journal of Materials Chemistry 17, 267-277 (2007).

2006

  1. Nolan M., Fearon J. and Watson G.W.
    Oxygen vacancy formation and migration in ceria
    Solid State Ionics 177, 3069-3074 (2006).

  2. Walsh A. Watson G.W., Payne D.J., Atkinson G. and Egdell R.G.
    A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7
    Journal of Materials Chemistry, 16, 3452-3458 (2006)

  3. Hayes R.A. Watson G.W. and Willock D.J.
    Simulation of the structure of organosilane film coatings
    Molecular Simulation 32, 1095-1001 (2006)

  4. Martin P., Spangnoli S. Marmier A. Parker S.C., Sayle D.C. and Watson G.W.
    Appication of molecular dynamics DL_POLY codes to interfaces of inorganic materials.
    Molecular Simulation 32, 1079-1093 (2006)

  5. Nolan M. and Watson G.W.
    Hole localization in Al doped silica: A DFT+U description
    Jounal of Chemical Physics 125, 144701 (2006)

  6. Martin P., Parker S.C., Sayle D.C., Watson G.W.
    Computer Modeling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models. Advances in Science and Technology 46, 48-53, (2006)

  7. Parker S.C., Cooke D.J., Marmier A., Martin P., Spgnoli D., Sayle D.C. and Watson G.W.
    Modelling the structure and trasport at mineral interfaces at the atomic level
    Gepchemical et Cosmochemica Acta 79, A471 (2006)

  8. Nolan M., and Watson G.W.
    The surface dependence of CO adsoprtion on ceria
    Journal of Physical Chemistry B 110, 16600-16606 (2006)

  9. Nolan M., Parker S.C. and Watson G.W.
    Vibrational properties of CO on ceria surfaces.
    Surface Science 600, L175-L178 (2006)

  10. Walsh A, Watson G.W., Payne D.J, Edgell R.G., Guo J., Glans P.A., Learmonth T., and Smith K.E.
    Electronic structure of the alpha and delta phases of Bi2O3: A combined ab initio and x-ray spectroscopy study
    Physical Review B 73, 235104 (2006)

  11. Dalaigh C.O. Hynes S.J., O’Brien J.E. McCabe T., Maher D.C. Watson G.W. and Connon S.J.
    Asymmetric acyl-transfer promoted by readily assembled chiral 4-N,N-dialkylaminopyridine derivatives
    Organic and Biomolecular Chemisty 4. 2785-2793 (2006)

  12. Fearon J, Watson GW
    Hydrogen adsorption and diffusion on Pt {111} and PtSn {111}
    Journal of Materials Chemistry 16, 1989-1996 (2006)

  13. Payne D.J., Egdell R.G., Walsh A., Watson G.W., Guo J., Glans P.A., Learmonth T., Smith K.E.
    Electronic origins of structural distortions in post-transition metal oxides: Experimental and theoretical evidence for a revision of the lone pair model
    Physical Review Letters 96, 157403 (2006)

  14. Nolan, M., Parker S.C. and Watson G.W.
    Reduction of NO2 on Ceria Surfaces
    Journal of Physical Chemistry B 110, 2256-2262 (2006)

  15. Gemma K. Kinsella, Graeme W. Watson and Isabel Rozas
    Computational Study of Antagonist/alpha(1A) Adrenoceptor Complexes-Observations of Conformational Variations on the Formation of Ligand/Receptor Complexes.
    Journal of Medicianal Chemistry, 26, 501-510 (2006)

  16. Nolan, M., Parker S.C. and Watson G.W.
    CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics.
    Physical Chemistry Chemical Physics, 8, 216-218 (2006).

  17. Gemma K. Kinsella, Graeme W. Watson and Isabel Rozas
    Theoretical proton affinities of alpha-1A adrenoceptor ligands
    Bioorganic & Medicinal Chemistry, 14, 1580-1587 (2006)

2005

  1. Walsh A. and Watson G.W.
    Influence of the anion on lone pair formation in Sn(II) monochalcogenides: A DFT study.
    Journal of Physical Chemistry B 109, 18868-18875 (2005).

  2. Kinsella G.K., Rozas I., and Watson G.W.
    Modelling the Interaction of Catecholamines with the alpha-1A Adrenoceptor Towards a Ligand-induced Receptor Structure.
    Journal of Computer-Aided Molecular Design 19, 357-368 (2005).

  3. Nolan, M., Parker S.C. and Watson G.W.
    The electronic structure of oxygen vacancy defects at the low index surfaces of ceria.
    Surface Science, 595, 223-232 (2005).

  4. Glans P.A., Learmonth T., Smith K.E., Guo J., Walsh A., Watson G.W., Terzi F., and Egdell R.G.
    Experimental and theoretical study of the electronic structure of HgO and Tl2O3
    Physical Review B, 71, 235109 (2005).

  5. Kinsella G., Rozas I. and Watson G.W.
    Comparative Molecular Dynamic simulations of uncomplexed, ‘agonists-bound’ and antagonist-bound’ a1A adrenoceptor models
    Bichemical and Biophysical Research Communications 333, 737-741 (2005).

  6. Nolan M. and Watson G.W.
    The electronic structure of alkali doped alkaline earth metal oxides: Li doping of MgO studied with DFT and DFT+U
    Surface Science 586, 25-37 (2005)

  7. Payne D.J., Egdell R.G., Hao W., Foord J.S., Walsh A. and Watson G.W.
    Why is lead dioxide metallic?
    Chemical Physics Letters 411, 181-185 (2005)

  8. Walsh A. and Watson G.W.
    The origin of the stereochemically active Pb(II) lone pair: DFT calculations on PbO and PbS
    Journal of Solid State Chemistry 178, 1422-1428 (2005)

  9. Nolan M., Grigoleit S., Sayle D.C., Parker S.C. and Watson G.W.
    Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria
    Surface Science 576, 217-229 (2005)

  10. Sayle D.C., Doig J.A., Parker S.C., Watson G.W. and Sayle T.X.T.
    Computer Aided Design of Nano-structured Materials with Tailored Ionic Conductivities
    Physical Chemistry Chemical Physics 7, 16-18 (2005)

2004

  1. Walsh A.J. and Watson G.W.
    Electronic structures of rock salt, litharge and herzenbergite SnO by density functional theory
    Physical Review B, 70, 235114 (2004).

  2. Kinsella GE, Rozas I and Watson GW.
    Computational development of an a1a Adrenoceptor Model in a Membrane Mimic
    Bichemical and Biophysical Research Communications, 324, 916-921 (2004)

  3. Glans P.A., Learmonth T., McGuinness C., Smith K.E., Guo J., Walsh A., Watson G.W., Egdell R.G.
    On the involvement of the shallow core 5d level in the bonding in HgO
    Chemical Physics Letters 299, 98-101 (2004)

  4. Ledwith D., Pillai S.C., Watson G.W. and Kelly J.M.
    Microwave induced preparation of a-axis oriented double-ended needle-shaped ZnO microparticles
    Chemical Communications, 20, 2294-2295 (2004)

  5. Fearon J. and Watson G.W.
    Adsorption of ethene and methanal on Pt {111} and Pt/Sn {111} surfaces: a first principles DFT study
    Proceedings of 3rd International Conference Computational Modelling and Simulation of Materials, Part A, 589-598 (2004)

  6. Walsh A. and Watson G.W.
    The formation and absence of asymmetric electron densities in PbO and PbS: the end of the Pb 6s2 lone pair myth
    Proceedings of 3rd International Conference Computational Modelling and Simulation of Materials, Part A, 157-164 (2004)

  7. Nolan M., Grigoleit S., Sayle D.C., Parker S.C. and Watson G.W.
    The structure and electronic structure of the low index surfaces of ceria from density functional theory calculations
    Proceedings of 3rd International Conference Computational Modelling and Simulation of Materials, Part A, 175-183 (2004)

2003

  1. Watson G.W. , Fearon J.
    Re-evaluation of the adsorption mode of ethene on the {111} surface of palladium using density functional theory
    Surface Science, 547, L853-L858 (2003)

  2. Sayle D.C., Doig J.A., Parker S.C. and Watson G.W.
    Metal oxide encapsulated nanoparticles
    Jounral of Materials Chemistry, 13, 2078-2089 (2003)

  3. Parker S.C., Kerisit S., Marmier A., Grigoleit S. and Watson G.W. Modelling inorganic solids and their interfaces: A combined approach of atomistic and electronic structure simulation techniques
    Faraday Discussions, 124, 155-170 (2003)

  4. Sayle D.C., Doig J.A., Parker S.C. and Watson G.W
    Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers
    Chemical Communications, 15, 1804-1806 (2003)

2002

  1. Watson G.W.
    Atomistic and electronic structure calculation of defects at the surfaces of oxides
    Radiation Effects & Defects in Solids, 157, 773-781 (2002)

  2. Sayle D.C. and Watson G.W.
    The Atomistic Structures of 25,000-Atom Oxide Nanoparticles Supported on an Oxide Substrate.
    Journal of Physical Chemistry B 106, 10793-10807 (2002)

  3. Sayle D.C., Maicaneanu S.A. and Watson G.W.
    Atomistic Models for CeO2(111), (110), and (100) Nanoparticles, Supported on Yttrium Stabilised Zirconia
    Journal of the American Chemical Society, 124, 11429-11439 (2002)

  4. Sayle D.C., Doig J.A. and Watson G.W.
    The atomistic structure of oxide nanoparticles supported on an oxide substrate.
    Physical Review B 65, 245414 (2002) 

  5. Sayle D.C. and Watson G.W.
    Synthesis of a BaO thin-film supported on MgO (001) using a shell-model amorphisation and recrystallisation strategy
    Physical Chemistry Chemical Physics, 4, 5189-5198 (2002)

  6. Sayle D.C. and Watson G.W.
    Amorphisation and Recrystallisation of an MgO cluster supported on BaO(100).'
    Journal of Physical Chemistry B, 106, 3916-3925 (2002) 

  7. Sayle D.C. and Watson G.W.
    Inducing Polycrystallinity within Supported Oxide Thin Films Using Template Buffer Layers
    Journal of Physical Chemistry B, 106, 3778-3787 (2002)

  8. Laidlaw P., Bethell D., Brown S.M., Watson G.W., Willock D.J. and Hutchings G.J.
    Sulfonylation of substituted benzenes using Zn-exchanged zeolites
    Journal of Molecular Catalysis A, 178, 205, (2002)

  9. Sayle D.C., Catlow C.R.A. Dulamita N., Healy, M.J.F. Maicaneanu S.A., Slater B. and Watson G.W.
    'Simulation methodologies for modeling oxide thin films.'
    Molecular Simulation, 28,  683-725 (2002)

2001

  1. Maicaneanu S.A., Sayle D.C. and Watson G.W.
    'Structural characterization of the CeO 2 /YSZ(111) catalytic system using simulated amorphisation and recrystalisation.'
    Journal of Physical Chemistry B, 105, 12481-12489 (2001).

  2. Read M.S.D., Islam M.S., Watson G.W. and Hancock F.E.
    'Surface structures and defect properties of pure and doped La2NiO4'
    Journal of Materials Chemistry, 11, 2597-2602 (2001)

  3. Harris D.J., Watson G.W. and Parker S.C.
    'Atomistic simulation studies on the effect of pressure on diffusion at the MgO 410/[001] tilt grain boundary.'
    Physical Review B 64, 134101 (2001)

  4. Sayle D.C. and Watson G.W.
    'The atomistic structures of MgO/SrTiO3 (001) and BaO/SrTiO 3(001) using simulated amorphisation and recrystallisation'
    Journal of Physical Chemistry 105, 5506-5514 (2001)

  5. Watson G.W. and Willock D.J.
    'The enumeration of structures for g -alumina based on a defective spinel structure'
    Chemical Communications 1076-1077 (2001)

  6. Watson G.W., Wells R.P.K., Willock D.J. and Hutchings G.J.
    'A comparision of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations'
    Journal of Physical Chemistry 105, 4889-4894 (2001)

  7. Hayes R.A., Watson G.W., Willock D.J. and Edwards H.
    'Computer simulation of organosilane-based coating agents'
    AIChE Symposium Series 325, 230-233 (2001)

  8. Maicaneanu S.A., Sayle D.C. and Watson G. W.
    'Evolution and atomistic structure of dislocations defects and clusters with in CeO2/ZrO2 '
    Chemical Communications 289-290 (2001).

  9. Watson G.W., Oliver P.M. and Parker S.C.
    'Atomistic simulation of dislocations on the (100) surface of MgO'
    Surface Science 474, L185-L190 (2001)

  10. Watson G.W.
    'The structure and electronic structure of SnO'
    Journal of Chemical Physics 114, 758-763 (2001).

  11. Sayle D.C. and Watson G.W.
    'Structural exploration of thin-film oxide interfaces via controlled amorphisation and recrystallisation'
    Surface Science 473, 97-107 (2001).

2000

  1. Sayle D.C. and Watson G.W.
    'Dislocations, lattice slip, defects and rotated domains: The effect of a lattice misfit on supported thin-film metal-oxides'
    Physical Chemistry Chemical Physics 2, 5491-5499 (2000)

  2. Read M.S., Islam, M.S., Watson G.W., King F. and Hancock F.E.
    'Defect Chemistry and Surface Properties of LaCoO3 '
    Journal of Materials Chemistry, 10, 2299-2306 (2000).

  3. Watson G.W., Wall A. and Parker S.C.
    'Atomistic simulation if the effect of temperature and pressure on point defect formation in MgSiO3 -perovskite and the stability of CaSiO3-perovskite.'
    Journal of Physics: Condensed Matter, 12, 8427-8438 (2000).

  4. Sayle D.C. and Watson G.W
    'Simulated amorphisation and recrystallisation: nanocrystallites within meso-scale supported oxides'
    Journal of Materials Chemistry, 10, 2241-2243 (2000)

  5. Bankhead M., Watson G.W., Hutchings G.J., Scott J., and Willock D.J.
    'Calculation of the energy profile for the fluorination of dichloromethane over an alpha-alumina catalyst'
    Applied Catalysis A: General 200, 263-274 (2000)

  6. Watson G.W., Wells R.P.K., Willock D.J., and Hutchings G.J.
    'Ab initio simulation of the adsorption of ethene to the {111} surface of platinum'
    Journal of Physical Chemistry 104, 6439-6446 (2000).

  7. Harris D.J., Harding J.H. and Watson G.W.
    'Computer simulation of the reactive element effect in NiO grain boundaries'
    Acta Materialia 48, 3039-3048 (2000)

  8. Watson G.W., Wells R.P.K., Willock D.J. and Hutchings G.J.
    'p adsorption of ethene on to the {111} surface of copper. A periodic ab initio study of the effect of k -point sampling on the energy, atomic and electronic structure.'
    Surface Science 459, 93-103 (2000)

  9. Sayle D.C., Catlow C.R.A., Harding J.H., Healy J.F., Maicaneanu S.A., Parker S.C., Slater B. and Watson G.W.
    'Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces'
    Journal of Materials Chemistry 10, 1315-1324 (2000).

  10. de Leeuw N.H., Purton J.A., Parker S.C., Watson G.W. and Kresse G.
    'Density functional theory calculations of adsorption of water at the calcium oxide and calcium fluoride surfaces'
    Surface Science 452, 9-19 (2000).

  11. Watson G.W. Wells R.P.K., Willock D.J and Hutchings G.J.
    'Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity.'
    Chemical Communications, 8, 705-706 (2000).

  12. Robinson D.J., Davies L., McGuire N., Lee D.F., McMorn P., Willock D.J., Watson G.W., Page P.C.B., Bethell D. and Hutchings G.J.
    'Oxidation of thioethers and sulfoxides with hydrogen peroxide using TS-1 as catalyst'
    Physical Chemistry Chemical Physics, 2, 1523-1529 (2000).

1999

  1. Parker S.C., DeLeeuw N.H., Harris D.J., Higgins F.M., Oliver P.M., Redfern S.E. and Watson G.W.
    'Atomistic simulation of oxide dislocations and interfaces'
    Radiation Effects & Defects in Solids 151, 185-195 (1999).

  2. Watson G.W. and Parker S.C.
    'The origin of the lone pair of a -PbO from first principles calculations.'
    Journal of Physical Chemistry B 103, 1258-1262 (1999).

  3. Hutchings G.J., Watson G.W. and Willock D.J.
    'Methanol conversion to hydrocarbons over zeolite catalysts: comments on the reaction mechanism for the formation of the first carbon-carbon bond.'
    Microporous and Mesoprous Materials 29, 67-77 (1999)

  4. Wells R.P.K., Tynjala P. Bailie J.E., Willock D.J., Watson G.W., King F., Rochester C.H., Bethell D., Page P.V.B and Hutchings G.J.
    'Dehydration on butan-2-ol using modified zeolite crystals.'
    Applied Catalysis A: General 182, 75-84.

  5. Watson G.W., Parker S.C., and Kresse G.
    'Ab initio calculation of the origin of the distortion of a-PbO.'
    Physical Review B 59, 8481-8486 (1999)

  6. Watson G.W., Kelsey E.T. and Parker S.C.
    'Atomistic simulation of screw dislocations in rock salt structured materials.'
    Phil. Mag. A 79, 527-536 (1999)

  7. Harris D.J., Watson G.W. and Parker S.C.
    'Computer Simulation of pressure-induced structural transitions in MgO[001] tilt grain boundaries'
    American Mineralogist, 84, 138-143 (1999)

1998

  1. Parker S.C. Harris D.J., Higgins F.M., de Leeuw N.H., Oliver P.M. and Watson G.W. (1998)
    'Atomistic Simulation of Surfaces and interfaces'
    In 'Ceramic Interfaces: Properties and Applications' eds Smart R, St C. abd Nowotny J. (IOM Communications Ltd London)

  2. Wright K., Watson G.W., Parker S.C. and Vaughan D.J.
    'The structure and stability of sphalerite (ZnS) surfaces.'
    American Mineralogist, 83, 141-146 (1998).

1997

  1. Higgins F.M., Watson.W. and Parker S.C.
    'Effect of lattice relaxation on cation exchange in zeolite A using computer simulation'
    Journal of Physical Chemistry B 101, 9964-9972. (1997).

  2. Harris D.J., Watson G.W. and Parker S.C.
    'Diffusion pathways and activation energies for migration at MgO tilt grain boundaries.'
    Physical Review B, 56, 11477-11484 (1997)

  3. Watson G.W., Oliver P.M. and Parker S.C.
    'Computer simulation of the structure and stability of forsterite surfaces.'
    Physics and Chemistry of Minerals, 25, 70-78 (1997)

  4. Hutchings G.J., Watson G.W. and Willock D.J.
    'The design of catalysts using molecular modelling'
    Chemistry and Industry, 15, 603-607 (1997)

  5. Parker S.C., Oliver P.M., de Leeuw N.H., Titoloye J.O. and Watson G.W.
    'Atomistic simulation of mineral surfaces: studies of surface stability and growth'
    Phase Transitions, 61, 83-107 (1997)

  6. Oliver P.M., Watson G.W., Kelsey E.T. and Parker S.C.'
    'Atomistic simulation of the surface structure of the TiO2 polymorphs rutile and anatase'
    Journal of Materials Chemistry, 7, 563-568 (1997)

  7. Watson G.W., Tschaufeser P., Wall A., Jackson R.A. and Parker S.C.
    'Lattice energy and free-energy minimisation techniques'
    In 'Computer Modelling in Inorganic Crystallography' (ed Catlow C.R.A.) Academic Press, 55-81 (1997)

1996

  1. Zhang X., Xu S.Y., Lu W.H., Ong C.K., Parker S.C. and Watson G.W.
    'Pressure induced structural changes in HgBa 2 CaCu 2 O 6+delta'
    Physica C 266, 165-172 (1996)

  2. De Boer K., Jansen A.P.J., van Santen R.A., Watson G.W. and Parker S.C.
    'Free-energy calculations of thermodynamic, vibrational and structural properties of alpha-quartz at variable pressures and temperatures'
    Phys. Rev. B 54, 826-835 (1996)

  3. Harris D.J., Watson G.W. and Parker S.C.
    'Atomistic simulation of the effect of temperature and pressure on the [001] symmetric tilt grain boundaries of MgO'
    Philosophical Magazine A 74, 407-418 (1996)

  4. de Leeuw N.H., Watson G.W. and Parker S.C.
    'Atomistic simulation of adsorption of water on three-, four- and five-coordinated surface sites of magnesium oxide'
    Journal of the Chemical Society, Faraday Transactions 92, 2081-2091 (1996)

  5. Watson G.W., Kelsey E.T., de Leeuw N.H., Harris D.J. and Parker S.C.
    'Atomistic simulation of dislocations, surfaces and interfaces in MgO'
    J. Chem. Soc., Faraday Trans., 92, 433-438 (1996)

1995

  1. Watson G.W. and Parker S.C.
    'Dynamical instabilities in a-quartz and a-berlinite: a mechanism for amorphization.'
    Phys. Rev. B 52, 13306-13309 (1995)

  2. de Leeuw N.H., Watson G.W. and Parker S.C.
    'Atomistic simulation of the effect of dissociative adsorption of water on the surface structure and stability of calcium and magnesium oxide'
    Journal of Physical Chemistry 99, 17219-17225 (1995)

  3. Oliver P.M., Watson G.W. and Parker S.C.
    'Molecular dynamics simulations of nickel oxide surfaces'
    Physical Review B 52, 5323-5329 (1995)

  4. Watson G.W., Wall A. and Parker S.C.
    'A molecular dynamics simulation of the effect of high pressure on fast-ion conduction in a MgSiO3 - perovskite analogue; KCaF3'
    Phys. Earth Planet. Int. 89, 137-144 (1995)

  5. Watson G.W. and Parker S.C.
    'Quartz amorphization: a dynamical instability'
    Phil. Mag. Lett. (1995) 71, 59-64

Pre 1995

  1. Parker S.C., Baram P.S., Titiloye J.O. and Watson G.W.
    'Atomistic simulation studies of mineral surfaces and the role of impurities on their structure and stability'
    Miner. Mag. 58A 688-689 (1994)

  2. Davies M.J., Parker S.C. and Watson G.W.
    'Atomistic simulation of the surface structure of spinel'
    J. Mater. Chem. 4 813-816 (1994)

  3. Parker S.C., Titiloye J.O. and Watson G.W.
    'Molecular modelling of carbonate minerals: studies of growth and morphology'
    Phil. Trans. R. Soc. Lond. A 344, 37-48 (1993)

  4. Wall A., Parker S.C. and Watson G.W.
    'The extrapolation of elastic moduli to high pressure and temperature'
    Phys. Chem. Minerals. 20, 69-74 (1993)

  5. Watson G.W., Parker S.C. and Wall A.
    'Molecular dynamics simulation of fluoride perovskites'
    J. Phys. Condens. Matter. 4, 2097-2108 (1992)


Email: watsong AT tcd.ie
Last updated: Feb 07 2013
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