| Year |
Citation |
Score |
| 2020 |
Williamson BAD, Limburn GJ, Watson GW, Hyett G, Scanlon DO. Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential -Type Transparent Conductors? Matter. 3: 759-781. PMID 34708195 DOI: 10.1016/j.matt.2020.05.020 |
0.502 |
|
| 2020 |
Tandon S, Venkatesan M, Schmitt W, Watson GW. Altering the nature of coupling by changing the oxidation state in a {Mn} cage. Dalton Transactions (Cambridge, England : 2003). PMID 32458901 DOI: 10.1039/D0Dt01404D |
0.318 |
|
| 2020 |
Savioli J, Watson GW. Computational modelling of solid oxide fuel cells Current Opinion in Electrochemistry. 21: 14-21. DOI: 10.1016/J.Coelec.2019.12.007 |
0.321 |
|
| 2019 |
Cassidy SJ, Pitcher MJ, Lim JJK, Hadermann J, Allen JP, Watson GW, Britto S, Chong EJ, Free DG, Grey CP, Clarke SJ. Layered CeSO and LiCeSO Oxide Chalcogenides Obtained via Topotactic Oxidative and Reductive Transformations. Inorganic Chemistry. PMID 30799613 DOI: 10.1021/Acs.Inorgchem.8B03485 |
0.365 |
|
| 2019 |
Lucid AK, Plunkett AC, Watson GW. Predicting the Structure of Grain Boundaries in Fluorite-Structured Materials Johnson Matthey Technology Review. 63: 247-254. DOI: 10.1595/205651319X15598975874659 |
0.331 |
|
| 2018 |
Gavin AL, Watson GW. Defects in orthorhombic LaMnO - ionic versus electronic compensation. Physical Chemistry Chemical Physics : Pccp. 20: 19257-19267. PMID 29989139 DOI: 10.1039/C8Cp02763C |
0.389 |
|
| 2017 |
Gavin AL, Watson GW. Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces. Physical Chemistry Chemical Physics : Pccp. PMID 28856363 DOI: 10.1039/C7Cp02905E |
0.363 |
|
| 2017 |
Peng H, Scanlon DO, Stevanovic V, Vidal J, Watson GW, Lany S. Addendum to “Convergence of density and hybrid functional defect calculations for compound semiconductors” Physical Review B. 96. DOI: 10.1103/Physrevb.96.239903 |
0.531 |
|
| 2017 |
Arca E, Kehoe AB, Veal TD, Shmeliov A, Scanlon DO, Downing C, Daly D, Mullarkey D, Shvets IV, Nicolosi V, Watson GW. Valence band modification of Cr2O3 by Ni-doping: creating a high figure of merit p-type TCO Journal of Materials Chemistry C. 5: 12610-12618. DOI: 10.1039/C7Tc03545D |
0.553 |
|
| 2017 |
Gavin AL, Watson GW. Modelling the electronic structure of orthorhombic LaMnO3 Solid State Ionics. 299: 13-17. DOI: 10.1016/J.Ssi.2016.10.007 |
0.387 |
|
| 2017 |
Sotelo-Vazquez C, Quesada-Cabrera R, Ling M, Scanlon DO, Kafizas A, Thakur PK, Lee T, Taylor A, Watson GW, Palgrave RG, Durrant JR, Blackman CS, Parkin IP. Photocatalysis: Evidence and Effect of Photogenerated Charge Transfer for Enhanced Photocatalysis in WO3
/TiO2
Heterojunction Films: A Computational and Experimental Study (Adv. Funct. Mater. 18/2017) Advanced Functional Materials. 27. DOI: 10.1002/Adfm.201770108 |
0.495 |
|
| 2017 |
Sotelo-Vazquez C, Quesada-Cabrera R, Ling M, Scanlon DO, Kafizas A, Thakur PK, Lee T, Taylor A, Watson GW, Palgrave RG, Durrant JR, Blackman CS, Parkin IP. Evidence and Effect of Photogenerated Charge Transfer for Enhanced Photocatalysis in WO3
/TiO2
Heterojunction Films: A Computational and Experimental Study Advanced Functional Materials. 27: 1605413. DOI: 10.1002/Adfm.201605413 |
0.57 |
|
| 2016 |
Wangoh LW, Huang Y, Jezorek RL, Kehoe AB, Watson GW, Omenya F, Quackenbush NF, Chernova NA, Whittingham MS, Piper LF. Correlating lithium hydroxyl accumulation with capacity retention in V2O5 aerogel cathodes. Acs Applied Materials & Interfaces. PMID 27104947 DOI: 10.1021/Acsami.6B02759 |
0.343 |
|
| 2016 |
Kehoe AB, Scanlon DO, Watson GW. Modelling potential photovoltaic absorbers Cu3 MCh 4 (M = V, Nb, Ta; Ch = S, Se, Te) using density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 175801. PMID 27033972 DOI: 10.1088/0953-8984/28/17/175801 |
0.599 |
|
| 2016 |
Kehoe AB, Arca E, Scanlon DO, Shvets IV, Watson GW. Assessing the potential of Mg-doped Cr2O3 as a novel p-type transparent conducting oxide. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 125501. PMID 26910806 DOI: 10.1088/0953-8984/28/12/125501 |
0.587 |
|
| 2016 |
Lucid AK, Keating PRL, Allen JP, Watson GW. Structure and Reducibility of CeO2 Doped with Trivalent Cations The Journal of Physical Chemistry C. 120: 23430-23440. DOI: 10.1021/Acs.Jpcc.6B08118 |
0.43 |
|
| 2016 |
Wahila MJ, Butler KT, Lebens-Higgins ZW, Hendon CH, Nandur AS, Treharne RE, Quackenbush NF, Sallis S, Mason K, Paik H, Schlom DG, Woicik JC, Guo J, Arena DA, White BE, ... Watson GW, et al. Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways Chemistry of Materials. 28: 4706-4713. DOI: 10.1021/Acs.Chemmater.6B01608 |
0.72 |
|
| 2016 |
Regoutz A, Oropeza FE, Poll CG, Payne DJ, Palgrave RG, Panaccione G, Borgatti F, Agrestini S, Utsumi Y, Tsuei KD, Liao YF, Watson GW, Egdell RG. Identification of metal s states in Sn-doped anatase by polarisation dependent hard X-ray photoelectron spectroscopy Chemical Physics Letters. 647: 59-63. DOI: 10.1016/J.Cplett.2016.01.013 |
0.394 |
|
| 2015 |
Kehoe AB, Scanlon DO, Watson GW. The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): Prospects for optoelectronic applications Journal of Materials Chemistry C. 3: 12236-12244. DOI: 10.1039/C5Tc02760H |
0.592 |
|
| 2015 |
Regoutz A, Egdell RG, Morgan DJ, Palgrave RG, Téllez H, Skinner SJ, Payne DJ, Watson GW, Scanlon DO. Electronic and surface properties of Ga-doped In2O3 ceramics Applied Surface Science. 349: 970-982. DOI: 10.1016/J.Apsusc.2015.04.106 |
0.557 |
|
| 2014 |
Allen JP, Watson GW. Occupation matrix control of d- and f-electron localisations using DFT + U. Physical Chemistry Chemical Physics : Pccp. 16: 21016-31. PMID 24832683 DOI: 10.1039/C4Cp01083C |
0.341 |
|
| 2014 |
Burbano M, Nadin S, Marrocchelli D, Salanne M, Watson GW. Ceria co-doping: synergistic or average effect? Physical Chemistry Chemical Physics : Pccp. 16: 8320-31. PMID 24658460 DOI: 10.1039/C4Cp00856A |
0.335 |
|
| 2014 |
Vasheghani Farahani SK, Veal TD, Mudd JJ, Scanlon DO, Watson GW, Bierwagen O, White ME, Speck JS, McConville CF. Valence-band density of states and surface electron accumulation in epitaxial SnO2 films Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.155413 |
0.604 |
|
| 2014 |
Scanlon DO, Buckeridge J, Catlow CRA, Watson GW. Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe Journal of Materials Chemistry C. 2: 3429-3438. DOI: 10.1039/C4Tc00096J |
0.575 |
|
| 2014 |
Wilson SS, Bosco JP, Tolstova Y, Scanlon DO, Watson GW, Atwater HA. Interface stoichiometry control to improve device voltage and modify band alignment in ZnO/Cu2O heterojunction solar cells Energy and Environmental Science. 7: 3606-3610. DOI: 10.1039/C4Ee01956C |
0.555 |
|
| 2014 |
Kahk JM, Sheridan DL, Kehoe AB, Scanlon DO, Morgan BJ, Watson GW, Payne DJ. The electronic structure of silver orthophosphate: Experiment and theory Journal of Materials Chemistry A. 2: 6092-6099. DOI: 10.1039/C3Ta14191H |
0.585 |
|
| 2014 |
Allen JP, Galea NM, Watson GW, Palgrave RG, Kahk JM, Payne DJ, Robinson MDM, Field G, Regoutz A, Egdell RG. Valence states in CeVO4 and Ce0.5Bi0.5VO4 probed by density functional theory calculations and X-ray photoemission epectroscopy Journal of Physical Chemistry C. 118: 25330-25339. DOI: 10.1021/Jp508044D |
0.361 |
|
| 2014 |
Carey JJ, Allen JP, Scanlon DO, Watson GW. The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications Journal of Solid State Chemistry. 213: 116-125. DOI: 10.1016/J.Jssc.2014.02.014 |
0.621 |
|
| 2014 |
Keating PRL, Scanlon DO, Watson GW. The nature of oxygen states on the surfaces of CeO2 and La-doped CeO2 Chemical Physics Letters. 608: 239-243. DOI: 10.1016/J.Cplett.2014.05.094 |
0.573 |
|
| 2014 |
Burbano M, Marrocchelli D, Watson GW. Strain effects on the ionic conductivity of Y-doped ceria: A simulation study Journal of Electroceramics. 32: 28-36. DOI: 10.1007/S10832-013-9868-Y |
0.308 |
|
| 2014 |
Bhachu DS, Sathasivam S, Sankar G, Scanlon DO, Cibin G, Carmalt CJ, Parkin IP, Watson GW, Bawaked SM, Obaid AY, Al-Thabaiti S, Basahel SN. Solution processing route to multifunctional titania thin films: Highly conductive and photcatalytically active Nb:TiO2 Advanced Functional Materials. 24: 5075-5085. DOI: 10.1002/Adfm.201400338 |
0.557 |
|
| 2013 |
Kehoe AB, Temple DJ, Watson GW, Scanlon DO. Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory. Physical Chemistry Chemical Physics : Pccp. 15: 15477-84. PMID 23942576 DOI: 10.1039/C3Cp52482E |
0.558 |
|
| 2013 |
Scanlon DO, Dunnill CW, Buckeridge J, Shevlin SA, Logsdail AJ, Woodley SM, Catlow CR, Powell MJ, Palgrave RG, Parkin IP, Watson GW, Keal TW, Sherwood P, Walsh A, Sokol AA. Band alignment of rutile and anatase TiOâ‚‚. Nature Materials. 12: 798-801. PMID 23832124 DOI: 10.1038/Nmat3697 |
0.658 |
|
| 2013 |
Chen B, Laverock J, Piper LF, Preston AR, Cho SW, DeMasi A, Smith KE, Scanlon DO, Watson GW, Egdell RG, Glans PA, Guo JH. The band structure of WO3 and non-rigid-band behaviour in Na0.67WO3 derived from soft x-ray spectroscopy and density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 165501. PMID 23553445 DOI: 10.1088/0953-8984/25/16/165501 |
0.609 |
|
| 2013 |
Walsh A, Kehoe AB, Temple DJ, Watson GW, Scanlon DO. PbO2: from semi-metal to transparent conducting oxide by defect chemistry control. Chemical Communications (Cambridge, England). 49: 448-50. PMID 23205392 DOI: 10.1039/C2Cc35928F |
0.636 |
|
| 2013 |
Peng H, Scanlon DO, Stevanovic V, Vidal J, Watson GW, Lany S. Convergence of density and hybrid functional defect calculations for compound semiconductors Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.115201 |
0.569 |
|
| 2013 |
Scanlon DO, Regoutz A, Egdell RG, Morgan DJ, Watson GW. Band gap engineering of In2O3 by alloying with Tl2O3 Applied Physics Letters. 103. DOI: 10.1063/1.4860986 |
0.586 |
|
| 2013 |
Bosco JP, Scanlon DO, Watson GW, Lewis NS, Atwater HA. Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy Journal of Applied Physics. 113. DOI: 10.1063/1.4807646 |
0.583 |
|
| 2013 |
Allen JP, Scanlon DO, Piper LFJ, Watson GW. Understanding the defect chemistry of tin monoxide Journal of Materials Chemistry C. 1: 8194-8208. DOI: 10.1039/C3Tc31863J |
0.636 |
|
| 2013 |
Bishop SR, Marrocchelli D, Fang W, Amezawa K, Yashiro K, Watson GW. Reducing the chemical expansion coefficient in ceria by addition of zirconia Energy and Environmental Science. 6: 1142-1146. DOI: 10.1039/C3Ee23917A |
0.332 |
|
| 2013 |
Keating PRL, Scanlon DO, Watson GW. Computational testing of trivalent dopants in CeO2 for improved high-κ dielectric behaviour Journal of Materials Chemistry C. 1: 1093-1098. DOI: 10.1039/C2Tc00385F |
0.594 |
|
| 2013 |
Walsh A, Kehoe AB, Temple DJ, Watson GW, Scanlon DO. PbO2: From semi-metal to transparent conducting oxide by defect chemistry control Chemical Communications. 49: 448-450. DOI: 10.1039/c2cc35928f |
0.574 |
|
| 2013 |
Doorley GW, Wojdyla M, Watson GW, Towrie M, Parker AW, Kelly JM, Quinn SJ. Tracking DNA excited states by picosecond-time-resolved infrared spectroscopy: Signature band for a charge-transfer excited state in stacked adenine-thymine systems Journal of Physical Chemistry Letters. 4: 2739-2744. DOI: 10.1021/Jz401258N |
0.307 |
|
| 2013 |
Oropeza FE, Zhang KHL, Palgrave RG, Regoutz A, Egdell RG, Allen JP, Galea NM, Watson GW. Electronic structure of epitaxial sn-doped anatase grown on SrTiO 3(001) by dip coating Journal of Physical Chemistry C. 117: 15221-15228. DOI: 10.1021/Jp405054T |
0.352 |
|
| 2013 |
Allen JP, Carey JJ, Walsh A, Scanlon DO, Watson GW. Electronic structures of antimony oxides Journal of Physical Chemistry C. 117: 14759-14769. DOI: 10.1021/Jp4026249 |
0.695 |
|
| 2013 |
Piper LFJ, Quackenbush NF, Sallis S, Scanlon DO, Watson GW, Nam KW, Yang XQ, Smith KE, Omenya F, Chernova NA, Whittingham MS. Elucidating the nature of pseudo Jahn-Teller distortions in Li xMnPO4: Combining density functional theory with soft and hard X-ray spectroscopy Journal of Physical Chemistry C. 117: 10383-10396. DOI: 10.1021/Jp3122374 |
0.569 |
|
| 2013 |
Quackenbush NF, Allen JP, Scanlon DO, Sallis S, Hewlett JA, Nandur AS, Chen B, Smith KE, Weiland C, Fischer DA, Woicik JC, White BE, Watson GW, Piper LFJ. Origin of the bipolar doping behavior of SnO from X-ray spectroscopy and density functional theory Chemistry of Materials. 25: 3114-3123. DOI: 10.1021/Cm401343A |
0.6 |
|
| 2012 |
Marrocchelli D, Bishop SR, Tuller HL, Watson GW, Yildiz B. Charge localization increases chemical expansion in cerium-based oxides. Physical Chemistry Chemical Physics : Pccp. 14: 12070-4. PMID 22824830 DOI: 10.1039/C2Cp40754J |
0.329 |
|
| 2012 |
Scanlon DO, Watson GW. Scanlon and Watson reply Physical Review Letters. 108. DOI: 10.1103/Physrevlett.108.219704 |
0.432 |
|
| 2012 |
Scanlon DO, Watson GW. Erratum: Uncovering the Complex Behavior of Hydrogen inCu2O[Phys. Rev. Lett.106, 186403 (2011)] Physical Review Letters. 108. DOI: 10.1103/Physrevlett.108.129901 |
0.449 |
|
| 2012 |
Scanlon DO, Watson GW. On the possibility of p-type SnO2 Journal of Materials Chemistry. 22: 25236-25245. DOI: 10.1039/C2Jm34352E |
0.575 |
|
| 2012 |
Salanne M, Marrocchelli D, Watson GW. Cooperative mechanism for the diffusion of Li + ions in LiMgSO 4F Journal of Physical Chemistry C. 116: 18618-18625. DOI: 10.1021/Jp304767D |
0.305 |
|
| 2012 |
Morgan BJ, Watson GW. Correction to “Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations” The Journal of Physical Chemistry C. 116: 7242-7242. DOI: 10.1021/Jp301913C |
0.304 |
|
| 2012 |
Temple DJ, Kehoe AB, Allen JP, Watson GW, Scanlon DO. Geometry, electronic structure, and bonding in CuMCh 2(M = Sb, Bi; Ch = S, Se): Alternative solar cell absorber materials? Journal of Physical Chemistry C. 116: 7334-7340. DOI: 10.1021/Jp300862V |
0.56 |
|
| 2012 |
Keating PRL, Scanlon DO, Morgan BJ, Galea NM, Watson GW. Analysis of intrinsic defects in CeO 2 using a koopmans-like GGA+ U approach Journal of Physical Chemistry C. 116: 2443-2452. DOI: 10.1021/Jp2080034 |
0.579 |
|
| 2012 |
Burbano M, Norberg ST, Hull S, Eriksson SG, Marrocchelli D, Madden PA, Watson GW. Oxygen vacancy ordering and the conductivity maximum in Y 2O 3-Doped CeO 2 Chemistry of Materials. 24: 222-229. DOI: 10.1021/Cm2031152 |
0.369 |
|
| 2011 |
Scanlon DO, Kehoe AB, Watson GW, Jones MO, David WI, Payne DJ, Egdell RG, Edwards PP, Walsh A. Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment. Physical Review Letters. 107: 246402. PMID 22243014 DOI: 10.1103/Physrevlett.107.246402 |
0.689 |
|
| 2011 |
Burbano M, Scanlon DO, Watson GW. Sources of conductivity and doping limits in CdO from hybrid density functional theory. Journal of the American Chemical Society. 133: 15065-72. PMID 21854046 DOI: 10.1021/Ja204639Y |
0.593 |
|
| 2011 |
Godinho KG, Morgan BJ, Allen JP, Scanlon DO, Watson GW. Chemical bonding in copper-based transparent conducting oxides: CuMO 2 (M = In, Ga, Sc) Journal of Physics Condensed Matter. 23. PMID 21813950 DOI: 10.1088/0953-8984/23/33/334201 |
0.587 |
|
| 2011 |
Walsh A, Payne DJ, Egdell RG, Watson GW. Stereochemistry of post-transition metal oxides: revision of the classical lone pair model. Chemical Society Reviews. 40: 4455-63. PMID 21666920 DOI: 10.1039/C1Cs15098G |
0.532 |
|
| 2011 |
Burbano M, Marrocchelli D, Yildiz B, Tuller HL, Norberg ST, Hull S, Madden PA, Watson GW. A dipole polarizable potential for reduced and doped CeO(2) obtained from first principles. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 255402. PMID 21654047 DOI: 10.1088/0953-8984/23/25/255402 |
0.37 |
|
| 2011 |
Scanlon DO, Watson GW. Uncovering the complex behavior of hydrogen in Cu2O. Physical Review Letters. 106: 186403. PMID 21635109 DOI: 10.1103/Physrevlett.106.186403 |
0.521 |
|
| 2011 |
Scanlon DO, Watson GW. Band gap anomalies of the ZnM2(III)O4 (M(III)=Co, Rh, Ir) spinels. Physical Chemistry Chemical Physics : Pccp. 13: 9667-75. PMID 21494718 DOI: 10.1039/C0Cp02562C |
0.601 |
|
| 2011 |
Scanlon DO, Morgan BJ, Watson GW. The origin of the enhanced oxygen storage capacity of Ce(1-x)(Pd/Pt)(x)O2. Physical Chemistry Chemical Physics : Pccp. 13: 4279-84. PMID 21249239 DOI: 10.1039/C0Cp01635G |
0.526 |
|
| 2011 |
Morgan BJ, Scanlon DO, Watson GW. Comment on “Generalized Gradient Approximation +UStudy for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide” Japanese Journal of Applied Physics. 50: 069101. DOI: 10.1143/Jjap.50.069101 |
0.506 |
|
| 2011 |
Scanlon DO, Kehoe AB, Watson GW, Jones MO, David WIF, Payne DJ, Egdell RG, Edwards PP, Walsh A. Nature of the band gap and origin of the conductivity of PbO 2 revealed by theory and experiment Physical Review Letters. 107. DOI: 10.1103/PhysRevLett.107.246402 |
0.498 |
|
| 2011 |
Scanlon DO, Watson GW. Uncovering the complex behavior of hydrogen in Cu2O Physical Review Letters. 106. DOI: 10.1103/PhysRevLett.106.186403 |
0.384 |
|
| 2011 |
Allen JP, Scanlon DO, Watson GW. Electronic structures of silver oxides Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.115141 |
0.59 |
|
| 2011 |
Kehoe AB, Scanlon DO, Watson GW. Nature of the band gap of Tl2O3 Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.233202 |
0.537 |
|
| 2011 |
Allen JP, Scanlon DO, Watson GW. Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO 3 using GGA and hybrid DFT Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.035207 |
0.617 |
|
| 2011 |
Scanlon DO, Watson GW. Understanding the p-type defect chemistry of CuCrO 2 Journal of Materials Chemistry. 21: 3655-3663. DOI: 10.1039/C0Jm03852K |
0.587 |
|
| 2011 |
Scanlon DO, Watson GW. Band gap anomalies of the ZnM 2 IIIO 4 (M III = Co, Rh, Ir) spinels Physical Chemistry Chemical Physics. 13: 9667-9675. DOI: 10.1039/c0cp02562c |
0.467 |
|
| 2011 |
Scanlon DO, Morgan BJ, Watson GW. The origin of the enhanced oxygen storage capacity of Ce 1-x(Pd/Pt) xO 2 Physical Chemistry Chemical Physics. 13: 4279-4284. DOI: 10.1039/c0cp01635g |
0.422 |
|
| 2011 |
Morgan BJ, Watson GW. Role of lithium ordering in the Li xTiO 2 anatase → titanate phase transition Journal of Physical Chemistry Letters. 2: 1657-1661. DOI: 10.1021/Jz200718E |
0.368 |
|
| 2011 |
Allen JP, Scanlon DO, Parker SC, Watson GW. Tin monoxide: Structural prediction from first principles calculations with van der Waals corrections Journal of Physical Chemistry C. 115: 19916-19924. DOI: 10.1021/Jp205148Y |
0.65 |
|
| 2011 |
Burbano M, Scanlon DO, Watson GW. Sources of conductivity and doping limits in CdO from hybrid density functional theory Journal of the American Chemical Society. 133: 15065-15072. DOI: 10.1021/ja204639y |
0.479 |
|
| 2011 |
Kehoe AB, Scanlon DO, Watson GW. Role of lattice distortions in the oxygen storage capacity of divalently doped ceo 2 Chemistry of Materials. 23: 4464-4468. DOI: 10.1021/Cm201617D |
0.573 |
|
| 2010 |
Taylor A, Taylor J, Watson GW, Boyd RJ. Electronic energy changes associated with Guanine quadruplex formation: an investigation at the atomic level. The Journal of Physical Chemistry. B. 114: 9833-9. PMID 20614922 DOI: 10.1021/Jp912013K |
0.312 |
|
| 2010 |
Scanlon DO, Godinho KG, Morgan BJ, Watson GW. Understanding conductivity anomalies in Cu(I)-based delafossite transparent conducting oxides: Theoretical insights. The Journal of Chemical Physics. 132: 024707. PMID 20095694 DOI: 10.1063/1.3290815 |
0.592 |
|
| 2010 |
Morgan BJ, Watson GW. GGA+U description of lithium intercalation into anatase TiO2 Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.144119 |
0.435 |
|
| 2010 |
Allen JP, Scanlon DO, Watson GW. Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.161103 |
0.571 |
|
| 2010 |
Scanlon DO, Watson GW. Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis Applied Physics Letters. 97. DOI: 10.1063/1.3491179 |
0.566 |
|
| 2010 |
Godinho KG, Carey JJ, Morgan BJ, Scanlon DO, Watson GW. Understanding conductivity in SrCu2O2: Stability, geometry and electronic structure of intrinsic defects from first principles Journal of Materials Chemistry. 20: 1086-1096. DOI: 10.1039/B921061J |
0.62 |
|
| 2010 |
Scanlon DO, Watson GW. Conductivity limits in CuAlO2 from screened-hybrid density functional theory Journal of Physical Chemistry Letters. 1: 3195-3199. DOI: 10.1021/Jz1011725 |
0.602 |
|
| 2010 |
Scanlon DO, Watson GW. Undoped n-type Cu2O: Fact or fiction? Journal of Physical Chemistry Letters. 1: 2582-2585. DOI: 10.1021/Jz100962N |
0.542 |
|
| 2010 |
Scanlon DO, Watson GW, Payne DJ, Atkinson GR, Egdell RG, Law DSL. Theoretical and experimental study of the electronic structures of MoO 3 and MoO2 Journal of Physical Chemistry C. 114: 4636-4645. DOI: 10.1021/Jp9093172 |
0.593 |
|
| 2010 |
Morgan BJ, Watson GW. Intrinsic n-type defect formation in TiO2: A comparison of rutile and anatase from GGA+U calculations Journal of Physical Chemistry C. 114: 2321-2328. DOI: 10.1021/Jp9088047 |
0.407 |
|
| 2010 |
Scanlon DO, Watson GW. ChemInform Abstract: (Cu2S2)(Sr3Se2O5) â A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis. Cheminform. 41. DOI: 10.1002/chin.201005001 |
0.494 |
|
| 2009 |
Keating PR, Scanlon DO, Watson GW. Intrinsic ferromagnetism in CeO(2): dispelling the myth of vacancy site localization mediated superexchange. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 405502. PMID 21832418 DOI: 10.1088/0953-8984/21/40/405502 |
0.543 |
|
| 2009 |
Scanlon DO, Morgan BJ, Watson GW, Walsh A. Acceptor levels in p-type Cu(2)O: rationalizing theory and experiment. Physical Review Letters. 103: 096405. PMID 19792817 DOI: 10.1103/Physrevlett.103.096405 |
0.646 |
|
| 2009 |
Scanlon DO, Morgan BJ, Watson GW. Modeling the polaronic nature of p-type defects in Cu2O: the failure of GGA and GGA + U. The Journal of Chemical Physics. 131: 124703. PMID 19791908 DOI: 10.1063/1.3231869 |
0.583 |
|
| 2009 |
Galea NM, Scanlon DO, Martin P, Watson GW, Sherwood P. Testing interatomic potentials for QM/MM embedded-cluster calculations on ceria surfaces E-Journal of Surface Science and Nanotechnology. 7: 413-420. DOI: 10.1380/Ejssnt.2009.413 |
0.578 |
|
| 2009 |
Scanlon DO, Walsh A, Morgan BJ, Watson GW. 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. DOI: 10.1380/Ejssnt.2009.395 |
0.654 |
|
| 2009 |
Morgan BJ, Scanlon DO, Watson GW. 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. DOI: 10.1380/Ejssnt.2009.389 |
0.607 |
|
| 2009 |
Scanlon DO, Morgan BJ, Watson GW, Walsh A. Acceptor levels in p-type Cu2O: Rationalizing theory and Experiment Physical Review Letters. 103. DOI: 10.1103/PhysRevLett.103.096405 |
0.454 |
|
| 2009 |
Shin D, Foord JS, Payne DJ, Arnold T, Aston DJ, Egdell RG, Godinho KG, Scanlon DO, Morgan BJ, Watson GW, Mugnier E, Yaicle C, Rougier A, Colakerol L, Glans PA, et al. Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy Physical Review B. 80. DOI: 10.1103/Physrevb.80.233105 |
0.575 |
|
| 2009 |
Morgan BJ, Watson GW. Polaronic trapping of electrons and holes by native defects in anatase TiO2 Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.233102 |
0.407 |
|
| 2009 |
Arnold T, Payne DJ, Bourlange A, Hu JP, Egdell RG, Piper LFJ, Colakerol L, De Masi A, Glans PA, Learmonth T, Smith KE, Guo J, Scanlon DO, Walsh A, Morgan BJ, ... Watson GW, et al. X-ray spectroscopic study of the electronic structure of CuCrO2 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.075102 |
0.641 |
|
| 2009 |
Scanlon DO, Walsh A, Morgan BJ, Watson GW, Payne DJ, Egdell RG. Effect of Cr substitution on the electronic structure of CuAl 1-xCrxO2 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.035101 |
0.655 |
|
| 2009 |
Galea NM, Scanlon DO, Morgan BJ, Watson GW. A GGA +U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption Molecular Simulation. 35: 577-583. DOI: 10.1080/08927020802707001 |
0.581 |
|
| 2009 |
Morgan BJ, Scanlon DO, Watson GW. Small polarons in Nb- and Ta-doped rutile and anatase TiO2 Journal of Materials Chemistry. 19: 5175-5178. DOI: 10.1039/B905028K |
0.592 |
|
| 2009 |
Scanlon DO, Galea NM, Morgan BJ, Watson GW. Reactivity on the (110) Surface of ceria: A GGA+U study of surface reduction and the adsorption of CO and NO2 Journal of Physical Chemistry C. 113: 11095-11103. DOI: 10.1021/Jp9021085 |
0.55 |
|
| 2009 |
Morgan BJ, Watson GW. A density functional theory + 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. DOI: 10.1021/Jp811288N |
0.428 |
|
| 2009 |
Scanlon DO, Watson GW. (Cu2S2)(Sr3Sc2O5)-A layered, direct band gap, p-type transparent conducting oxychalcogenide: A theoretical analysis Chemistry of Materials. 21: 5435-5442. DOI: 10.1021/Cm902260B |
0.573 |
|
| 2009 |
Scanlon DO, Walsh A, Watson GW. Understanding the p-type conduction properties of the transparent conducting oxide cuBO2: A density functional theoryanalysis Chemistry of Materials. 21: 4568-4576. DOI: 10.1021/Cm9015113 |
0.695 |
|
| 2009 |
Scanlon DO, Walsh A, Watson GW. ChemInform Abstract: Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis. Cheminform. 40: no-no. DOI: 10.1002/chin.200951013 |
0.507 |
|
| 2008 |
Godinho KG, Watson GW, Walsh A, Green AJH, Payne DJ, Harmer J, Egdell RG. A comparative study of the electronic structures of SrCu2O 2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy Journal of Materials Chemistry. 18: 2798-2806. DOI: 10.1039/B719364E |
0.569 |
|
| 2008 |
Godinho KG, Walsh A, Watson GW. Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2 The Journal of Physical Chemistry C. 113: 439-448. DOI: 10.1021/Jp807753T |
0.563 |
|
| 2008 |
Scanlon DO, Walsh A, Morgan BJ, Watson GW. 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. DOI: 10.1021/Jp711334F |
0.678 |
|
| 2007 |
Quinn S, Doorley GW, Watson GW, Cowan AJ, George MW, Parker AW, Ronayne KL, Towrie M, Kelly JM. Ultrafast IR spectroscopy of the short-lived transients formed by UV excitation of cytosine derivatives. Chemical Communications (Cambridge, England). 2130-2. PMID 17520112 DOI: 10.1039/B703344C |
0.301 |
|
| 2007 |
Martin P, Parker SC, Sayle DC, Watson GW. Atomistic modeling of multilayered ceria nanotubes. Nano Letters. 7: 543-6. PMID 17326691 DOI: 10.1021/Nl0626737 |
0.518 |
|
| 2007 |
Payne DJ, Egdell RG, Law DSL, Glans PA, Learmonth T, Smith KE, Guo J, Walsh A, Watson GW. Experimental and theoretical study of the electronic structures of α-PbO and β-PbO2 Journal of Materials Chemistry. 17: 267-277. DOI: 10.1039/B612323F |
0.563 |
|
| 2007 |
Scanion DO, Welsh A, Morgan BJ, Nolan M, Fearon J, Watson GW. Surface sensitivity in lithium-doping of MgO: A density functional theory study with correction for on-site coulomb interactions Journal of Physical Chemistry C. 111: 7971-7979. DOI: 10.1021/Jp070200Y |
0.394 |
|
| 2007 |
Walsh A, Watson GW. Polymorphism in Bismuth Stannate: A First-Principles Study Chemistry of Materials. 19: 5158-5164. DOI: 10.1021/Cm0714279 |
0.377 |
|
| 2007 |
Morgan BJ, Watson GW. A DFT + U description of oxygen vacancies at the TiO2 rutile (1 1 0) surface Surface Science. 601: 5034-5041. DOI: 10.1016/J.Susc.2007.08.025 |
0.432 |
|
| 2006 |
Nolan M, Watson GW. Hole localization in Al doped silica: A DFT + U description. The Journal of Chemical Physics. 125: 144701. PMID 17042625 DOI: 10.1063/1.2354468 |
0.46 |
|
| 2006 |
Nolan M, Watson GW. The surface dependence of CO adsorption on Ceria. The Journal of Physical Chemistry. B. 110: 16600-6. PMID 16913795 DOI: 10.1021/Jp062499A |
0.37 |
|
| 2006 |
Payne DJ, Egdell RG, Walsh A, Watson GW, Guo J, Glans PA, Learmonth T, Smith KE. 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. PMID 16712195 DOI: 10.1103/Physrevlett.96.157403 |
0.545 |
|
| 2006 |
Nolan M, Parker SC, Watson GW. CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics. Physical Chemistry Chemical Physics : Pccp. 8: 216-8. PMID 16482262 DOI: 10.1039/B514782D |
0.542 |
|
| 2006 |
Nolan M, Parker SC, Watson GW. Reduction of NO2 on ceria surfaces. The Journal of Physical Chemistry. B. 110: 2256-62. PMID 16471812 DOI: 10.1021/Jp055624B |
0.552 |
|
| 2006 |
Martin P, Parker SC, Sayle D, Watson G. Computer Modelling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models Advances in Science and Technology. 46: 48-53. DOI: 10.4028/Www.Scientific.Net/Ast.46.48 |
0.489 |
|
| 2006 |
Walsh A, Watson GW, Payne DJ, Edgell RG, Guo J, Glans P, Learmonth T, Smith KE. Electronic structure of theαandδphases ofBi2O3: A combinedab initioand x-ray spectroscopy study Physical Review B. 73. DOI: 10.1103/Physrevb.73.235104 |
0.576 |
|
| 2006 |
Martin P, Spagnoli D, Marmier A, Parker SC, Sayle DC, Watson G. Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials Molecular Simulation. 32: 1079-1093. DOI: 10.1080/08927020601013817 |
0.51 |
|
| 2006 |
Walsh A, Watson GW, Payne DJ, Atkinson G, Egdell RG. A theoretical and experimental study of the distorted pyrochlore Bi 2Sn2O7 Journal of Materials Chemistry. 16: 3452-3458. DOI: 10.1039/B606413B |
0.591 |
|
| 2006 |
Fearon J, Watson GW. Hydrogen adsorption and diffusion on Pt {111} and PtSn {111} Journal of Materials Chemistry. 16: 1989-1996. DOI: 10.1039/B600250C |
0.357 |
|
| 2006 |
Nolan M, Parker SC, Watson GW. Vibrational properties of CO on ceria surfaces Surface Science. 600: 175-178. DOI: 10.1016/J.Susc.2006.05.015 |
0.503 |
|
| 2006 |
Nolan M, Fearon JE, Watson GW. Oxygen vacancy formation and migration in ceria Solid State Ionics. 177: 3069-3074. DOI: 10.1016/J.Ssi.2006.07.045 |
0.408 |
|
| 2006 |
Parker S, Cooke D, Marmier A, Martin P, Spagnoli D, Sayle D, Watson G. Modelling structure and transport at mineral interfaces at the atomic level Geochimica Et Cosmochimica Acta. 70: A471. DOI: 10.1016/J.Gca.2006.06.1405 |
0.567 |
|
| 2005 |
Sayle DC, Doig JA, Parker SC, Watson GW, Sayle TX. Computer aided design of nano-structured materials with tailored ionic conductivities. Physical Chemistry Chemical Physics : Pccp. 7: 16-8. PMID 19785169 DOI: 10.1039/B413107J |
0.505 |
|
| 2005 |
Walsh A, Watson GW. Influence of the anion on lone pair formation in Sn(II) monochalcogenides: a DFT study. The Journal of Physical Chemistry. B. 109: 18868-75. PMID 16853428 DOI: 10.1021/Jp051822R |
0.552 |
|
| 2005 |
Glans PA, Learmonth T, Smith KE, Guo J, Walsh A, Watson GW, Terzi F, Egdell RG. Experimental and theoretical study of the electronic structure of HgO and Tl2O3 Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.235109 |
0.556 |
|
| 2005 |
Nolan M, Parker SC, Watson GW. The electronic structure of oxygen vacancy defects at the low index surfaces of ceria Surface Science. 595: 223-232. DOI: 10.1016/J.Susc.2005.08.015 |
0.596 |
|
| 2005 |
Nolan M, Watson GW. The electronic structure of alkali doped alkaline earth metal oxides: Li doping of MgO studied with DFT-GGA and GGA+U Surface Science. 586: 25-37. DOI: 10.1016/J.Susc.2005.04.046 |
0.454 |
|
| 2005 |
Nolan M, Grigoleit S, Sayle DC, Parker SC, Watson GW. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria Surface Science. 576: 217-229. DOI: 10.1016/J.Susc.2004.12.016 |
0.598 |
|
| 2005 |
Walsh A, Watson GW. The origin of the stereochemically active Pb(II) lone pair: DFT calculations on PbO and PbS Journal of Solid State Chemistry. 178: 1422-1428. DOI: 10.1016/J.Jssc.2005.01.030 |
0.544 |
|
| 2005 |
Payne DJ, Egdell RG, Hao W, Foord JS, Walsh A, Watson GW. Why is lead dioxide metallic? Chemical Physics Letters. 411: 181-185. DOI: 10.1016/J.Cplett.2005.06.023 |
0.579 |
|
| 2004 |
Walsh A, Watson GW. Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory Physical Review B. 70. DOI: 10.1103/Physrevb.70.235114 |
0.552 |
|
| 2004 |
Glans PA, Learmonth T, McGuinness C, Smith KE, Guo J, Walsh A, Watson GW, Egdell RG. On the involvement of the shallow core 5d level in the bonding in HgO Chemical Physics Letters. 399: 98-101. DOI: 10.1016/J.Cplett.2004.09.145 |
0.524 |
|
| 2003 |
Parker SC, Kerisit S, Marmier A, Grigoleit S, Watson GW. Modelling inorganic solids and their interfaces: a combined approach of atomistic and electronic structure simulation techniques. Faraday Discussions. 124: 155-70; discussion 2. PMID 14527215 DOI: 10.1039/B211988A |
0.483 |
|
| 2003 |
Sayle DC, Doig JA, Parker SC, Watson GW. Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers. Chemical Communications (Cambridge, England). 1804-6. PMID 12931976 DOI: 10.1039/B305393H |
0.501 |
|
| 2003 |
Sayle DC, Doig JA, Parker SC, Watson GW. Metal oxide encapsulated nanoparticles Journal of Materials Chemistry. 13: 2078. DOI: 10.1039/B306154J |
0.471 |
|
| 2003 |
Watson GW, Fearon J. Re-evaluation of the adsorption mode of ethene on the {1 1 1} surface of palladium using density functional theory Surface Science. 547. DOI: 10.1016/J.Susc.2003.09.048 |
0.319 |
|
| 2002 |
Watson G. Atomistic and electronic structure calculation of defects at the surfaces of oxides Radiation Effects and Defects in Solids. 157: 773-781. DOI: 10.1080/10420150215767 |
0.438 |
|
| 2002 |
Sayle DC, Catlow CRA, Dulamita N, Healy MJ, Maicaneanu SA, Slater B, Watson GW. Modelling oxide thin films Molecular Simulation. 28: 683-725. DOI: 10.1080/08927020290030224 |
0.35 |
|
| 2002 |
Sayle DC, Maicaneanu SA, Watson GW. 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. DOI: 10.1039/B205725P |
0.307 |
|
| 2002 |
Sayle DC, Watson GW. The Atomistic Structure of an MgO Cluster, Supported on BaO, Synthesized Using Simulated Amorphization and Recrystallization The Journal of Physical Chemistry B. 106: 3916-3925. DOI: 10.1021/Jp012538C |
0.316 |
|
| 2002 |
Laidlaw P, Bethell D, Brown SM, Watson G, Willock DJ, Hutchings GJ. Sulfonylation of substituted benzenes using Zn-exchanged zeolites Journal of Molecular Catalysis a: Chemical. 178: 205-209. DOI: 10.1016/S1381-1169(01)00321-1 |
0.419 |
|
| 2001 |
Harris DJ, Watson GW, Parker SC. Atomistic simulation studies on the effect of pressure on diffusion at the MgO 410/[001] tilt grain boundary Physical Review B. 64. DOI: 10.1103/Physrevb.64.134101 |
0.436 |
|
| 2001 |
Watson GW. The origin of the electron distribution in SnO The Journal of Chemical Physics. 114: 758. DOI: 10.1063/1.1331102 |
0.421 |
|
| 2001 |
Read MSD, Islam MS, Watson GW, Hancock FE. Surface structures and defect properties of pure and doped La2NiO4 Journal of Materials Chemistry. 11: 2597-2602. DOI: 10.1039/B102678J |
0.386 |
|
| 2001 |
Watson GW, Willock DJ. The enumeration of structures for γ-alumina based on a defective spinel structure Chemical Communications. 1076-1077. DOI: 10.1039/B101877A |
0.329 |
|
| 2001 |
Maicaneanu SA, Sayle DC, Watson GW. Structural Characterization of the CeO2/YSZ(111) Catalytic System Synthesized Using Simulated Amorphization and Recrystallization The Journal of Physical Chemistry B. 105: 12481-12489. DOI: 10.1021/Jp011033J |
0.318 |
|
| 2001 |
Watson GW, Wells RPK, Willock DJ, Hutchings GJ. A Comparison of the Adsorption and Diffusion of Hydrogen on the {111} Surfaces of Ni, Pd, and Pt from Density Functional Theory Calculations The Journal of Physical Chemistry B. 105: 4889-4894. DOI: 10.1021/Jp002864C |
0.458 |
|
| 2001 |
Watson GW, Oliver PM, Parker SC. Atomistic simulation of crystal growth at the a〈1 0 0〉 screw dislocation terminating at the {1 0 0} surface of MgO Surface Science. 474. DOI: 10.1016/S0039-6028(00)01046-3 |
0.501 |
|
| 2001 |
Sayle DC, Watson GW. Structural exploration of thin-film oxide interfaces via ‘simulated amorphisation and recrystallisation’ Surface Science. 473: 97-107. DOI: 10.1016/S0039-6028(00)00957-2 |
0.34 |
|
| 2000 |
Watson GW, Wall A, Parker SC. Atomistic simulation of the effect of temperature and pressure on point defect formation in MgSiO3perovskite and the stability of CaSiO3perovskite Journal of Physics: Condensed Matter. 12: 8427-8438. DOI: 10.1088/0953-8984/12/39/306 |
0.504 |
|
| 2000 |
Sayle DC, Watson GW. 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. DOI: 10.1039/B006587K |
0.332 |
|
| 2000 |
Read MSD, Saiful Islam M, Watson GW, King F, Hancock FE. Defect chemistry and surface properties of LaCoO3 Journal of Materials Chemistry. 10: 2298-2305. DOI: 10.1039/B002168G |
0.373 |
|
| 2000 |
Sayle DC, Richard A. Catlow C, Harding JH, Healy MJF, Andrada Maicaneanu S, Parker SC, Slater B, Watson GW. Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces Journal of Materials Chemistry. 10: 1315-1324. DOI: 10.1039/B001094O |
0.497 |
|
| 2000 |
Watson GW, Wells RPK, Willock DJ, Hutchings GJ. 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. 705-706. DOI: 10.1039/B000772M |
0.316 |
|
| 2000 |
Watson GW, Wells RPK, Willock DJ, Hutchings GJ. Density Functional Theory Calculations on the Interaction of Ethene with the {111} Surface of Platinum The Journal of Physical Chemistry B. 104: 6439-6446. DOI: 10.1021/Jp000541A |
0.483 |
|
| 2000 |
Bankhead M, Watson G, Hutchings G, Scott J, Willock D. Calculation of the energy profile for the fluorination of dichloromethane over an α-alumina catalyst Applied Catalysis a: General. 200: 263-274. DOI: 10.1016/S0926-860X(00)00642-6 |
0.472 |
|
| 2000 |
Watson G, Wells R, Willock D, Hutchings G. π adsorption of ethene on to the {111} surface of copper Surface Science. 459: 93-103. DOI: 10.1016/S0039-6028(00)00444-1 |
0.49 |
|
| 2000 |
de Leeuw N, Purton J, Parker S, Watson G, Kresse G. Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces Surface Science. 452: 9-19. DOI: 10.1016/S0039-6028(00)00288-0 |
0.546 |
|
| 1999 |
Harris DJ, Watson GW, Parker SC. Computer simulation of pressure-induced structural transitions in MgO [001] tilt grain boundaries American Mineralogist. 84: 138-143. DOI: 10.2138/Am-1999-1-215 |
0.469 |
|
| 1999 |
Watson GW, Parker SC, Kresse G. Ab initiocalculation of the origin of the distortion of α-PbO Physical Review B. 59: 8481-8486. DOI: 10.1103/Physrevb.59.8481 |
0.425 |
|
| 1999 |
Parker SC, De Leeuw NH, Harris DJ, Higgins FM, Oliver PM, Redfern SE, Watson GW. Atomistic simulation of oxide dislocations and interfaces Radiation Effects and Defects in Solids. 151: 185-195. DOI: 10.1080/10420159908245954 |
0.523 |
|
| 1999 |
Watson GW, Kelsey ET, Parker SC. Atomistic simulation of screw dislocations in rock salt structured materials Philosophical Magazine A. 79: 527-536. DOI: 10.1080/01418619908210314 |
0.517 |
|
| 1999 |
Watson GW, Parker SC. Origin of the Lone Pair of α-PbO from Density Functional Theory Calculations The Journal of Physical Chemistry B. 103: 1258-1262. DOI: 10.1021/Jp9841337 |
0.555 |
|
| 1999 |
Hutchings GJ, Watson GW, Willock DJ. Methanol conversion to hydrocarbons over zeolite catalysts: comments on the reaction mechanism for the formation of the first carbon–carbon bond Microporous and Mesoporous Materials. 29: 67-77. DOI: 10.1016/S1387-1811(98)00321-7 |
0.455 |
|
| 1999 |
Wells RP, Tynjälä P, Bailie JE, Willock DJ, Watson GW, King F, Rochester CH, Bethell D, Bulman Page PC, Hutchings GJ. Dehydration of butan-2-ol using modified zeolite crystals Applied Catalysis a: General. 182: 75-84. DOI: 10.1016/S0926-860X(98)00422-0 |
0.431 |
|
| 1998 |
Wright K, Watson GW, Parker SC, Vaughan DJ. Simulation of the structure and stability of sphalerite (ZnS) surfaces American Mineralogist. 83: 141-146. DOI: 10.2138/Am-1998-1-214 |
0.524 |
|
| 1997 |
Harris DJ, Watson GW, Parker SC. Vacancy migration at the {410}/[001] symmetric tilt grain boundary of MgO: An atomistic simulation study Physical Review B. 56: 11477-11484. DOI: 10.1103/Physrevb.56.11477 |
0.447 |
|
| 1997 |
Parker SC, Oliver PM, De Leeuw N, Titiloye J, Watson GW. Atomistic simulation of mineral surfaces: Studies of surface stability and growth Phase Transitions. 61: 83-107. DOI: 10.1080/01411599708223731 |
0.513 |
|
| 1997 |
Oliver PM, Watson GW, Kelsey ET, Parker SC. Atomistic simulation of the surface structure of the TiO2 polymorphs rutileand anatase Journal of Materials Chemistry. 7: 563-568. DOI: 10.1039/A606353E |
0.512 |
|
| 1997 |
Watson GW, Oliver PM, Parker SC. Computer simulation of the structure and stability of forsterite surfaces Physics and Chemistry of Minerals. 25: 70-78. DOI: 10.1007/S002690050088 |
0.52 |
|
| 1996 |
de Boer K, Jansen AP, van Santen RA, Watson GW, Parker SC. Free-energy calculations of thermodynamic, vibrational, elastic, and structural properties of alpha -quartz at variable pressures and temperatures. Physical Review. B, Condensed Matter. 54: 826-835. PMID 9985348 DOI: 10.1103/Physrevb.54.826 |
0.516 |
|
| 1996 |
Harris DJ, Watson GW, Parker SC. Atomistic simulation of the effect of temperature and pressure on the [001] symmetric tilt grain boundaries of MgO Philosophical Magazine A. 74: 407-418. DOI: 10.1080/01418619608242151 |
0.459 |
|
| 1996 |
de Leeuw NH, Watson GW, Parker SC. 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. DOI: 10.1039/Ft9969202081 |
0.497 |
|
| 1996 |
Watson GW, Kelsey ET, de Leeuw NH, Harris DJ, Parker SC. Atomistic simulation of dislocations, surfaces and interfaces in MgO Journal of the Chemical Society, Faraday Transactions. 92: 433. DOI: 10.1039/Ft9969200433 |
0.532 |
|
| 1996 |
Zhang X, Xu S, Lu W, Ong C, Parker S, Watson G. Pressure-induced structural changes in HgBa2CaCu2O6+δ Physica C: Superconductivity. 266: 165-172. DOI: 10.1016/0921-4534(96)00352-8 |
0.479 |
|
| 1995 |
Oliver PM, Watson GW, Parker SC. Molecular-dynamics simulations of nickel oxide surfaces. Physical Review. B, Condensed Matter. 52: 5323-5329. PMID 9981722 |
0.411 |
|
| 1995 |
Watson GW, Parker SC. Dynamical instabilities in alpha -quartz and alpha -berlinite: A mechanism for amorphization. Physical Review. B, Condensed Matter. 52: 13306-13309. PMID 9980523 DOI: 10.1103/PhysRevB.52.13306 |
0.326 |
|
| 1995 |
Watson GW, Parker SC. Quartz amorphization: A dynamical instability Philosophical Magazine Letters. 71: 59-64. DOI: 10.1080/09500839508240514 |
0.477 |
|
| 1995 |
de Leeuw NH, Watson GW, Parker SC. Atomistic Simulation of the Effect of Dissociative Adsorption of Water on the Surface Structure and Stability of Calcium and Magnesium Oxide The Journal of Physical Chemistry. 99: 17219-17225. DOI: 10.1021/J100047A028 |
0.491 |
|
| 1995 |
Watson G, Wall A, Parker S. A molecular dynamics simulation of the effect of high pressure on fast-ion conduction in a MgSiO3-perovskite analogue; KCaF3 Physics of the Earth and Planetary Interiors. 89: 137-144. DOI: 10.1016/0031-9201(94)02989-O |
0.468 |
|
| 1994 |
Davies MJ, Parker SC, Watson GW. Atomistic simulation of the surface structure of spinel Journal of Materials Chemistry. 4: 813. DOI: 10.1039/Jm9940400813 |
0.527 |
|
| 1993 |
Parker SC, Titiloye JO, Watson GW, Ragnarsdottir KV, Petrovich R, Coleman ML. Molecular Modelling of Carbonate Minerals: Studies of Growth and Morphology [and Discussion] Philosophical Transactions of the Royal Society A. 344: 37-48. DOI: 10.1098/Rsta.1993.0073 |
0.523 |
|
| 1992 |
Watson GW, Parker SC, Wall A. Molecular dynamics simulation of fluoride-perovskites Journal of Physics: Condensed Matter. 4: 2097-2108. DOI: 10.1088/0953-8984/4/8/023 |
0.468 |
|
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