Materials Chemistry


@ The Kathleen Lonsdale Building







 

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Prof Scott M Woodley


Room: 355

Internal telephone number: 30315

External telephone number: 02076790315

Email: Scott.Woodley

ORCID ID: 0000-0003-3418-9043

Number of publications pre-2023: 112
h-index: WOS=34; GS=40
  Publications in 2022

1. Title: Towards web-assisted modelling at the nanoscale
Author: Woodley, SM
In: Energy Landscapes of Nanoscale Systems, Edited by: Wales DJ
Source: Frontiers of Nanoscience; Series Editor: Palmer RE; Volume: 21 Pages 247-277 DOI:10.1016/B978-0-12-824406-7.00018-X Published: JAN 2022

2. Title: ExCALIBUR-UK's preparation for the arrival of the next generation of HPC
Authors: Betcke T, Bungartz H-J, Wells G, Woodley S
Source: COMPUTING IN SCIENCE & ENGINEERING Volume: 24 Issue: 1 Pages: 5-7 DOI:10.1109/MCSE.2022.3144927 Published: JAN 2022

3. Title: Materials and molecular modeling at the exascale
Authors: Keal, TW; Elena, AM; Sokols, A; Stoneham, K; Probert, MIJ; Cucinotta, CS; Willock, DJ; Logsdail, A; Zen, A; Hasnip, PJ; Bush, IJ; Watkins, M; Alfe, D; Skylaris, C-K; Curchod, BFE; Cai, Q; Woodley, S
Source: COMPUTING IN SCIENCE & ENGINEERING Volume: 24 Issue: 1 Pages: 36-45 DOI:10.1109/MCSE.2022.3141328 Published: JAN 2022


Publications in 2021

1. Title: The interplay of interstitial and substitutional copper in zinc oxide
Authors: Hou, Q; Buckeridge, J; Walsh, A; Xie, Z; Lu, Y; Keal, TW; Guan, J; Woodley, SM; Catlow, CRA; Sokol, AA
Source: FRONTIERS IN CHEMISTRY Volume: 9 Article Number: 780935 DOI:10.3389/fchem.2021.780935 ; Published: DEC 2021

2. Title: The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study
Authors: Phaahla, TM; Sokol, AA; Catlow, CRA; Woodley, SM; Ngoepe, PE; Chauke, HR
Source: SOUTH AFRICAN JOURNAL OF CHEMISTRY Volume: 74 Pages: 17-22 DOI:10.17159/0379-4350/2021/v74a4 Published: NOV 2021

3. Title: Approaching bulk from the nanoscale: extrapolation of binding energy from rock-salt cuts of alkaline earth metal oxides
Authors: Escher, SGET; Duncan, HD; Sokol, AA; Woodley, SM
Source: SOUTH AFRICAN JOURNAL OF CHEMISTRY Volume: 74 Pages: 23-29 DOI:10.17159/0379-4350/2021/v74a5 Published: NOV 2021

4. Title: ExCALIBUR research software engineer knowledge integration landscape review
Authors: Parsons, M; Basden, A; Bower, R; Hong, NC; Constanzo, D; de Witt, S; Del Debbio, L; Greed, G; Ham, D; Hasnip, P; Hines, A; Hettrick, S; Laizet, S; Thiyagalingam, J; Weinzierl, T; Wells, G; Woodley, S; Wood, N
Source: ZENODO Comissioned by: UKRI Pages: 1-39 DOI:10.5281/zenodo.4986062 Published: JUN 2021


Publications in 2020

1. Title: Structure prediction of crystals, surfaces and nanoparticles
Authors: Woodley, SM; Day, GM; Catlow, CRA
Source: PHILOSOPHICAL TRANSACTIONS. SERIES A, Mathematical, physical, and engineering sciences Volume: 378 Issue: 2186 Articlae Number: 20190600 DOI:10.1098/rsta.2019.0600 ; Published: DEC 2020

2. Title: Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001) surfaces
Authors: Higham, MD; Mora-Fonz, D; Sokol, AA; Woodley, SM; Catlow, CRA
Source: JOURNAL OF MATERIALS CHEMISTRY A Volume: 8 Issue: 43 Pages: 22840-22857 DOI:10.1039/d0ta08351h Published: NOV 2020

3. Title: Real and virtual polymorphism of titanium selenide with robust interatomic potentials
Authors: Mora-Fonz, D; Schön, JC; Prehl, J; Woodley, SM; Catlow, CRA; Shluger, AL; Sokol, AA
Source: JOURNAL OF MATERIALS CHEMISTRY A Volume: 8 Issue: 28 Pages: 14054-14061 DOI:10.1039/D0TA03667F Published: JUN 2020


Publications in 2019

1. Title: Structure and Properties of Nanosilicates with Olivine (Mg2SiO4)N and Pyroxene (MgSiO3)N Compositions
Authors: Macia Escatllar, A; Lazaukas, T; Woodley, SM; Bromley, ST
Source: ACS EARTH AND SPACE CHEMISTRY Volume: 3 Issue: 11 Pages: 2390-2403 DOI:10.1021/acsearthspacechem.9b00139 Published: NOV 2019

2. Title: Donor and acceptor characteristics of native point defects in GaN
Authors: Xie, ZJ; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; Farrow, MR; Scanlon, DO; Woodley, SM; Sokol, AA
Source: JOURNAL OF PHYSICS D-APPLIED PHYSICS Volume: 52 Issue: 33 Article Number: 335104 DOI:10.1088/1361-6463/ab2033 Published: AUG 14 2019

3. Title: Are octahedral clusters missing on the carbon energy landscape?
Authors: Lazauskas, T; Sokol, AA; Woodley, SM
Source: NANOSCALE ADVANCES Volume: 1 Issue: 1 Pages: 89-93 DOI:10.1039/c8na00013a ; Published: JAN 1 2019

4. Title: Introduction to Modeling Nanoclusters and Nanoparticles
In: Computational Modelling of Nanoparticles, Edited by: Bromley ST, Woodley SM
Source: Frontiers of Nanoscience; Series Editors: Palmer RE; Johnston, RL; Volume: 12 Pages 1-54

Publications in 2018

1. Title: Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies
Authors: Hou, Q; Buckeridge, J; Lazauskas, T; Mora-Fonz, D; Sokol, AA; Woodley, SM; Catlow, CRA
Source: JOURNAL OF MATERIALS CHEMISTRY C Volume: 6 Issue: 45 Pages: 12386-12395 DOI: 10.1039/c8tc04760j Published: DEC 7 2018

2. Title: Structure searching methods: general discussion
Authors: Addicoat, M; Adjiman, CS; Arhangelskis, M; Beran, GJO; Brandenburg, JG; Braun, DE; Burger, V; Burow, A; Collins, C; Cooper, A; Day, GM; Deringer, VL; Dyer, MS; Hare, A; Jelfs, KE; Keupp, J; Konstantinopoulos, S; Li, Y; Ma, YM; Marom, N; McKay, D; Mellot-Draznieks, C; Mohamed, S; Neumann, M; Lill, SN; Nyman, J; Oganov, AR; Price, SL; Reutzel-Edens, S; Ruggiero, M; Sastre, G; Schmid, R; Schmidt, J; Schon, JC; Spackman, P; Tsuzuki, S; Woodley, SM; Yang, SY; Zhu, Q
Source: FARADAY DISCUSSIONS Volume: 211 Pages: 133-180 DOI: 10.1039/c8fd90030b Published: OCT 1 2018

3. Title: Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion
Authors: Addicoat, M; Adjiman, CS; Arhangelskis, M; Beran, GJO; Bowskill, D; Brandenburg, JG; Braun, DE; Burger, V; Cole, J; Cruz-Cabeza, AJ; Day, GM; Deringer, VL; Guo, R; Hare, A; Helfferich, J; Hoja, J; Iuzzolino, L; Jobbins, S; Marom, N; McKay, D; Mitchell, JBO; Mohamed, S; Neumann, M; Lill, SN; Nyman, J; Oganov, AR; Piaggi, P; Price, SL; Reutzel-Edens, S; Rietveld, I; Ruggiero, M; Ryder, MR; Sastre, G; Schon, JC; Taylor, C; Tkatchenko, A; Tsuzuki, S; van den Ende, J; Woodley, SM; Woollam, G; Zhu, Q
Source: FARADAY DISCUSSIONS Volume: 211 Pages: 325-381 DOI: 10.1039/C8FD90031K Published: OCT 1 2018

4. Title: What is the best or most relevant global minimum for nanoclusters? Predicting, comparing and recycling cluster structures with WASP@N
Authors: Woodley, SM; Lazauskas, T; Illingworth, M; Carter, AC; Sokol, AA
Source: FARADAY DISCUSSIONS Volume: 211 Pages: 593-611 DOI: 10.1039/c8fd00060c Published: OCT 1 2018

5. Title: Applications of crystal structure prediction - inorganic and network structures: general discussion
Authors: Burger, V; Claeyssens, F; Davies, DW; Day, GM; Dyer, MS; Hare, A; Li, Y; Mellot-Draznieks, C; Mitchell, JBO; Mohamed, S; Oganov, AR; Price, SL; Ruggiero, M; Ryder, MR; Sastre, G; Schon, JC; Spackman, P; Woodley, SM
Source: FARADAY DISCUSSIONS Volume: 211 Pages: 613-642 DOI: 10.1039/c8fd90034e Published: OCT 1 2018

6. Title: Thermodynamically accessible titanium clusters TiN, N=2-32
Authors: Lazauskas, T; Sokol, AA; Buckeridge, J; Catlow, CRA; Escher, SGET; Farrow, MR; Mora-Fonz, D; Blum, VW; Phaahla, TM; Chauke, HR; Ngoepe, PE; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 20 Issue: 20 Pages: 13962-13973 DOI: 10.1039/c8cp00406d Published: MAY 28 2018

7. Title: Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides
Authors: Buckeridge, J; Catlow, CRA; Farrow, MR; Logsdail, AJ; Scanlon, DO; Keal, TW; Sherwood, P; Woodley, SM; Sokol, AA; Walsh, A
Source: PHYSICAL REVIEW MATERIALS Volume: 2 Issue: 5 Article Number: 054604 DOI: 10.1103/PhysRevMaterials.2.054604 Published: MAY 25 2018

8. Title: Synthesis target structures for alkaline earth oxide clusters
Authors: Escher, SGET; Lazauskas, T; Zwijnenburg, MA; Woodley, SM
Source: INORGANICS Volume: 6 Issue: 1 Article Number: 29 DOI: 10.3390/inorganics6010029 Published: MAR 2018

Publications in 2017

1. Title: Development of interatomic potentials for supported nanoparticles: The Cu/ZnO case
Author: Mora-Fonz, D; Lazauskas, T; Woodley, SM; ; Bromley, ST; Catlow, CRA; Sokol, AA
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 121 Issue: 31 Pages: 16831-16844 DOI: 10.1021/acs.jpcc.7b04502 Published: AUG 10 2017

2. Title: Why are polar surfaces of ZnO stable?
Authors: Mora-Fonz, D; Lazauskas, T; Farrow, MR; Catlow, CRA; Woodley, SM; Sokol, AA
Source: CHEMISTRY OF MATERIALS Volume: 29 Issue: 12 Pages: 5306-5320 DOI: 10.1021/acs.chemmater.7b01487 Published: JUN 27 2017

3. Title: Structure prediction of (BaO)n nanoclusters for n <= 24 evolutionary algorithm
Authors: Escher, SGET; Lazauskas, T; Zwijnenburg, MA; Woodley, SM
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY Volume: 1107 Pages: 74-81 DOI:10.1016/j.comptc.2017.01.010 Published: MAY 1 2017

4. Title: Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors
Authors: Farrow, MR; Buckeridge, J; Lazauskas, T; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Woodley, SM; Sokol, AA
Conference: E-MRS Spring Symposium L on Wide Bandgap Materials for Electron Devices Location: Lille, FRANCE Date: MAY, 2016
Source: PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE Volume: 214 Issue: 4 Article Number: 1600440 DOI:10.1002/pssa.201600440 Published: APR 2017

5. Title: Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM
Authors: Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; Scanlon, DO; Woodley, SM; Sokol, AA
Conference: E-MRS Spring Symposium L on Wide Bandgap Materials for Electron Devices Location: Lille, FRANCE Date: MAY, 2016
Source: PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE Volume: 214 Issue: 4 Article Number: 1600445 DOI:10.1002/pssa.201600445 Published: APR 2017

6. Title: An efficient genetic algorithm for structure prediction at the nanoscale
Authors: Lazauskas, T; Sokol, AA; Woodley, SM
Source: NANOSCALE Volume: 9 Issue: 11 Pages: 3850-3864 DOI:10.1039/c6nr09072a Published: MAR 21 2017

Publications in 2016

1. Title: Nanoclusters and Nanoparticles
In:Computational Modeling of Inorganic Nanomaterials, Edited by: Bromley, ST; Zwijnenburg, MA, DOI: 10.1201/b19528
Author: Woodley, SM
Source: Series in Materials Science and Engineering Volume: 18 Pages: 3-46 Published: 2016

2. Title: Double bubble secondary building units used as a structural motif for enhanced electron-hole separation in solids
Authors: Farrow, MR; Catlow, CRA; Sokol, AA; Woodley, SM
Source: MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING Volume: 42 Special Issue: SI Pages: 147-149 Part: 1 DOI: 10.1016/j.mssp.2015.08.023 Published: FEB 2016

Publications in 2015

1. Erratum: Antiferromagnetism at T > 500 K in the layered hexagonal ruthenate SrRu2O6
Authors: Hiley, CI; Scanlon, DO; Sokol, AA; Woodley, SM; Ganose, AM; Sangiao, S; De Teresa, JM; Manuel, P; Khalyavin, DD; Walker, M; Lees, Mr; Walton, RI
Source: PHYSICAL REVIEW B Volume: 92 Issue: 9 Article Number: 099902 DOI: 10.1103/PhysRevB.92.099902; Published: SEP 29 2015

2. Title: Antiferromagnetism at T > 500 K in the layered hexagonal ruthenate SrRu2O6
Authors: Hiley, CI; Scanlon, DO; Sokol, AA; Woodley, SM; Ganose, AM; Sangiao, S; De Teresa, JM; Manuel, P; Khalyavin, DD; Walker, M; Lees, Mr; Walton, RI
Source: PHYSICAL REVIEW B Volume: 92 Issue: 10 Article Number: 104413 DOI: 10.1103/PhysRevB.92.104413 Published: SEP 14 2015

3. Reply to Comment on: Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
Authors: Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal TW; Sherwood, P; Miskufova, M; Walsh, A; Woodley, SM; Sokol, AA
Source: PHYSICAL REVIEW LETTERS Volume: 115 Issue: 2 Article Number: 029702 DOI: 10.1103/PhysRevLett.115.029702 Published: JUL 8 2015

4. Title: Polymorph engineering of TiO2: Demonstrating how absolute reference potentials are determined by local coordination
Authors: Buckeridge, J; Butler, KT; Catlow, CRA; Logsdail, AJ; Scanlon, DO; Shevlin, SA; Woodley, SM; Sokol, AA; Walsh, A
Source: CHEMISTRY OF MATERIALS Volume: 27 Issue: 11 Pages: 3844-3851 DOI: 10.1021/acs.chemmater.5b00230 Published: JUN 9 2015

5. Title: Morphological features and band bending at nonpolar surfaces of ZnO
Authors: Mora-Fonz, D; Buckeridge, J; Logsdail, AJ; Scanlon, DO; Sokol, AA; Woodley, SM; Catlow, CRA
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 119 Issue: 21 Pages 11598-11611 DOI: 10.1021/acs.jpcc.5b01331 Published: MAY 2015

6. Title: Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
Authors: Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal, TW; Sherwood, P.; Miskufova, M.; Walsh, A.; Woodley, SM; Sokol AA
Source: PHYSICAL REVIEW LETTERS Volume: 114 Issue: 1 Pages 016405 DOI: 10.1103/PhysRevLett.114.016405 Published: JAN 2015

7. Title: Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3
Authors: Jiang, Ning; Woodley, SM; Catlow, CRA; Zhang, X
Source: JOURNAL OF MATERIALS CHEMISTRY C Volume: 3 Issue: 18 Pages: 4787-4793 DOI:10.1039/c4tc02759k Published: 2015

Publications in 2014

1. Title: From monomer to monolayer: a global optimisation study of (ZnO)n nanoclusters on the Ag surface
Authors: Demiroglu, I; Woodley, SM; Sokol, Alexey A; Bromley, ST
Source: NANOSCALE Volume: 6 Issue: 24 Pages: 14754-14765 DOI:10.1063/1.4820415 Published: 2014

2. Title: Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT
Authors: Berardo, E; Hu, H-S; van Dam, HJJ; Shevlin, SA; Woodley, SM; Kowalski, K ; Zwijnenburg, MA
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 10 Issue: 12 Pages: 5538-5548 DOI:10.1021/ct500787x Published: DEC 2014

3. Title: Interlayer cation exchange stabilizes polar perovskite surfaces
Authors: Deacon-Smith, DEE; Scanlon, DO; Catlow, CRA; Sokol, AA; Woodley SM
Source: ADVANCED MATERIALS Volume: 26 Issue: 42 Pages: 7252-7256 DOI:10.1002/adma.201401858 Published: NOV 12 2014

4. Title: High performance computing in the chemistry of materials
Authors: Woodley, SM; Catlow, CRA
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 16 Issue: 39 Pages: 21001-21001 DOI:10.1039/c4cp90126f Published: OCT 21 2014

5. Title: Double bubbles: a new structural motif for enhanced electron-hole separation in solids
Authors: Sokol, AA; Farrow, MR; Buckeridge, J; Logsdail, AJ; Catlow, CRA; Scanlon, DO; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 16 Issue: 39 Pages: 21098-21105 DOI:10.1039/c4cp01900h Published: OCT 21 2014

6. Title: Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy Landscape?
Authors: Farrow, M. R.; Chow, Y.; Woodley, S. M.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 16 Issue: 39 Pages: 21119-21134 DOI:10.1039/c4cp01825g Published: OCT 21 2014

7. Title: From stable ZnO and GaN clusters to novel double bubbles and frameworks
Author(s): Farrow, MR; Buckeridge, J; Catlow, CRA; Logsdail, AJ; Scanlon ,DO; Sokol, AA; Woodley, SM
Source: INORGANICS Volume: 2 Pages: 248-263 DOI: 10.3390/inorganics2020248 Published: MAY 2014

8. Title: Modeling excited states in TiO2 nanoparticles: on the accuracy of a TD-DFT based description
Author(s): Berardo, E; Hu, H-S; Shevlin, SA; Woodley, SM; Kowalski, K; Zwijnenburg, MA
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 10 Issue: 3 Pages: 1189-1199 DOI: 10.1021/ct4010273 Published: MAR 2014

Publications in 2013

1. Title: Structural and optical properties of Mg and Cd doped ZnO nanoclusters
Author(s): Woodley, SB; Sokol, AA; Catlow, CRA; Al-Sunaidi, AA; Woodley, SM
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 117 Issue: 51 Pages: 27127-27145 DOI: 10.1021/jp4084635 Published: DEC 26 2013

2. Title: Knowledge Led Master Code search for atomic and electronic structures of LaF3 nanoclusters on hybrid rigid ion-shell model-DFT landscapes
Author(s): Woodley, SM
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 117 Issue: 45 Pages: 24003-24014 DOI: 10.1021/jp406854j Published: NOV 14 2013

3. Title: One-dimensional embedded cluster approach to modeling CdS nanowires
Author(s): Buckeridge, J; Bromley, ST; Walsh, A; Woodley, SM; Catlow, CRA; Sokol, AA
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 139 Issue: 12 Article Number: UNSP 124101 DOI: 10.1063/1.4820415 Published: SEP 28 2013

4. Title: Band alignment of rutile and anatase TiO2
Author(s): Scanlon, DO; Dunnill, CW; Buckeridge, J; Shevlin, SA; Logsdail, AJ; Woodley, SM; Catlow, CRA; Powell, MJ; Palgrave, RG; Parkin, IP; Watson, GW; Keal, TW; Sherwood, P; Walsh, A; Sokol, AA
Source: NATURE MATERIALS Volume: 12 Issue: 9 Pages: 798-801 DOI: 10.1038/NMAT3697 Published: SEP 2013

5. Title: Equation of state of CaMnO3: a combined experimental and computational study
Author(s): Paszkowicz, W; Woodley, SM; Piszora, P; Bojanowski, B; Pietosa, J; Cerenius, Y; Carlson, S; Martin, C
Source: APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING Volume: 112 Issue: 4 Pages: 839-845 DOI: 10.1007/s00339-013-7577-7 Published: SEP 2013

6. Title: Limits to doping of wide band gap semiconductors
Author(s): Walsh, A; Buckeridge, J; Catlow, CRA; Jackson, AJ; Keal, TW; Miskufova, M; Sherwood, P; Shevlin, SA; Watkins, MB; Woodley, SM; Sokol, AA
Source: CHEMISTRY OF MATERIALS Volume: 25 Issue: 15 Pages: 2924-2926 DOI: 10.1021/cm402237s Published: AUG 13 2013

7. Title: Lithium and oxygen adsorption at the beta-MnO2 (110) surface
Author(s): Mellan, TA; Maenetja, KP; Ngoepe, PE; Woodley, SM; Catlow, CRA; Grau-Crespo, R
Source: JOURNAL OF MATERIALS CHEMISTRY A Volume: 1 Issue: 47 Pages: 14879-14887 DOI: 10.1039/c3ta13559d Published: 2013

8. Title: Microscopic origin of the optical processes in blue sapphire
Author(s): Bristow, JK; Parker, SC; Catlow, CRA; Woodley, SM; Walsh, A
Source: CHEMICAL COMMUNICATIONS Volume: 49 Issue: 46 Pages: 5259-5261 DOI: 10.1039/c3cc41506f Published: 2013

Publications in 2012

1. Title: Introducing k-point parallelism into VASP
Author(s): Maniopoulou, A; Davidson, ERM; Grau-Crespo, R; Walsh, A; Bush, IJ; Catlow, CRA; Woodley, SM
Source: COMPUTER PHYSICS COMMUNICATIONS Volume: 18 Pages: 1696-1701 Published: 2012

2. Title: From ergodicity to extended phase diagrams
Author(s): Woodley, SM; Sokol, AA
Source: ANGEWANDTE CHEMIE INT. ED. Volume: 51 Issue: 16 Pages: 3752-3754 Published: 2012

3. Title: Magnetic properties of Fe2GeMo3N; an experimental and computational study
Author(s): Battle, PD; Sviridov, LA, Woolley, RJ; Grandjean, F; Long, GJ; Catlow, CRA; Sokol, AA; Walsh, A; Woodley, SM
Source: JOURNAL OF MATERIALS CHEMISTRY Volume: 22 Issue: 31 Pages: 15606-15613 Published: 2012

4. Title: Prediction on the existence and chemical stability of cuprous fluoride
Author(s): Walsh, A; Catlow, CRA; Galvelis, R; Scanlon, DO; Schiffmann, F; Sokol AA; Woodley, SM
Source: CHEMICAL SCIENCE Volume: 3 Issue: 8 Pages: 2565-2569 Published: 2012

Publications in 2011

1. Title: Appendix: First blind test of inorganic crystal structure prediction methods
In: Modern methods of crystal structure prediction, Oganov AR (ed.)
Author(s): Oganov, AR; Schon, JC; Jansen, M; Woodley, SM; Tipton, WW; Hennig, RG
Source: WILEY-VCH, Weinheim, Germany Pages: 223-231 Published: 2011

2. Title: Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations
Author(s): Walsh, A; Catlow, CRA; Smith, AGH, Sokol, AA; Woodley, SM
Source: PHYSICAL REVIEW B Volume: 83 Issue: 22 Article Number: 220301 Published: 2011

3. Title: High-performance computing in the chemistry and physics of materials
Author(s): Woodley, SM; Catlow, CRA
Source: PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Volume: 467 Issue: 2131 Pages: 1880-1884 Published: JUL 8 2011

4. Title: Atomistic and electronic structure of (X2O3)n nanoclusters; n=1-5, X = B, Al, Ga, In and Tl
Author(s): Woodley SM
Source: PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Volume: 467 Issue: 2131 Pages: 2020-2042 Published: JUL 8 2011

5. Title: Potential energy landscapes for anion Frenkel-pair formation in ceria and india
Author(s): Walsh, A; Woodley, SM; Catlow, CRA; Sokol, AA
Conference Information: EMRS Symposium on Solid State Ionics - Exploring Chemical and Structural Complexity of Novel Ion Conductors, Date: JUN 07-10, 2010 Strasbourg FRANCE
Source: SOLID STATE IONICS Volume: 184 Issue: 1 Pages: 52-56 Published: 2011

Publications in 2010

1. Title: Electronic and Optical Properties of Doped and Undoped (TiO2)(n) Nanoparticles
Author(s): Shevlin, SA; Woodley, SM
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 114 Issue: 41 Pages: 17333-17343 Published: 2010

2. Title: Themed issue: Solid state and cluster structure prediction
Author(s): Woodley, SM; Catlow, R
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 30 Pages: 8436-8437 Published: 2010

3. Title: On the problem of cluster structure diversity and the value of data mining
Author(s): Sokol, AA; Catlow, CRA; Miskufova, M, Shevlin, SA; Al-Sunaidi, AA; Walsh, A; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 30 Pages: 8438-8445 Published: 2010

4. Title: Evolutionary structure prediction and electronic properties of indium oxide nanoclusters
Author(s): Walsh, A; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 30 Pages: 8446-8453 Published: 2010

5. Title: Exploration of multiple energy landscapes for zirconia nanoclusters
Author(s): Woodley, SM; Hamad, S; Catlow, CRA
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 30 Pages: 8454-8465 Published: 2010

6. Title: Advances in computational studies of energy materials
Author(s): Catlow, CRA; Guo, ZX; Miskufova, M; Shevlin, SA; Smith, AGH; Sokol, AA; Walsh, A; Wilson, DJ; Woodley, SM
Source: PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Volume: 368 Issue: 1923 Pages: 3379-3456 Published: 2010

7. Title: Lattice parameters and orthorhombic distortion of CaMnO3
Author(s): Paszkowicz, W; Pietosa, J; Woodley, SM; Dluzewski, PA; Kozlowski, M; Martin, C
Source: POWDER DIFFRACTION Volume: 25 Issue: 1 Pages: 46-59 Published: 2010

8. Title: Modelling nano-clusters and nucleation
Author(s): Catlow, CRA; Bromley, ST; Hamad, S; Mora-Fonz, M; Sokol, AA; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 4 Pages: 786-811 Published: 2010

Publications in 2009

1. Title: Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide
Author(s): Walsh, A; Catlow, CRA; Sokol, AA; Woodley, SM
Source: CHEMISTRY OF MATERIALS Volume: 21 Issue: 20 Pages: 4962-4969 Published: 2009

2. Title: Experimental and computational studies of ZnS nanostructures
Author(s): Hamad, S; Woodley, SM; Catlow, CRA
Source: MOLECULAR SIMULATION Volume: 35 Issue: 12-13 Pages: 1015-1032 Published: 2009

3. Title: Structure Prediction of Ternary Oxide Sub-Nanoparticles
Author(s): Woodley, SM
Source: MATERIALS AND MANUFACTURING PROCESSES Volume: 24 Issue: 3 Pages: 255-264 Published: 2009

4. Title: A computational study of magnesium point defects and diffusion in forsterite
Author(s): Walker, AM; Woodley, SM; Slater, B; K. Wright, K
Source: PHYSICS OF THE EARTH AND PLANETARY INTERIORS Volume: 172 Issue: 1-2 Pages: 20-27 Published: 2009

5. Title: Structure prediction of titania phases: Implementation of Darwinian versus Lamarckian concepts in an Evolutionary Algorithm
Author(s): Woodley, SM; Catlow, CRA
Source: COMPUTATIONAL MATERIALS SCIENCE Volume: 45 Issue: 1 Pages: 84-95 Published: 2009

6. Title: Construction of nano- and microporous frameworks from octahedral bubble clusters
Author(s): Woodley, SM; Watkins, MB; Sokol, AA, Shevlin, SA; Catlow, CRA
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 17 Pages: 3176-3185 Published: 2009

7. Title: Bubbles and microporous frameworks of silicon carbide
Author(s): Watkins, MB; Shevlin, SA; Sokol, AA, Slater, B; Catlow, CRA; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 17 Pages: 3186-3200 Published: 2009

8. Title: Guest Editorial: Surfaces and Interfaces
Author(s): Bresme, F; Duffy, D; Woodley, S
Source: MOLECULAR SIMULATION Volume: 35 Issue: 7 Pages: 531-531 Published: 2009

Publications in 2008

1. Title: Structures of Zinc Oxide Nanoclusters: As Found by Evolutionary Algorithm Techniques
Author(s): Al-Sunaidi, AA; Sokol, AA; Catlow, CRA; Woodley, SM
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 48 Pages: 18860-18875 Published: 2008

2. Title: Crystal structure prediction from first principles
Author(s): Woodley, SM; Catlow, R
Source: NATURE MATERIALS Volume: 7 Issue: 12 Pages: 937-946 Published: 2008

3. Title: Zinc oxide: A case study in contemporary computational solid state chemistry
Author(s): Catlow, CRA; French, SA; Sokol, AA; Alsunaidi, A; Woodley, SM
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 29 Issue: 13 Pages: 2234-2249 Published: 2008

4. Title: Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters
Author(s): Shevlin, SA; Guo, ZX; van Dam, HJJ; Sherwood, P; Catlow, CRA; Sokol AA; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 10 Issue: 14 Pages: 1944-1959 Published: 2008

5. Title: The displacive phase transition of vanadium dioxide and the effect of doping with tungsten
Author(s): Netsianda, M; Ngoepe, PE; Richard, C; Woodley, SM
Source: CHEMISTRY OF MATERIALS Volume: 20 Issue: 5 Pages: 1764-1772 Published: 2008

6. Title: The mechanism of the displacive phase transition in vanadium dioxide
Author(s): Woodley, SM
Source: CHEMICAL PHYSICS LETTERS Volume: 453 Issue: 4-6 Pages: 167-172 Published: 2008

7. Title: Modelling of structures and reactivity of solid catalysts
In: Handbook of Heterogeneous Catalysis, 2nd Edition, G. Ertl, H. Knözinger, F. Schüth and J. Weitkamp (eds.)
Author(s): Catlow, R; Bell, RG; Slater B; Woodley, SM
Source: Wiley-VCH Volume: 453 Section: 5.5.1 Pages: 1637-1662 Published: 2008

8. Title: Computer modelling in solid state chemistry
In: Turning points in solid-state, materials and surface chemistry, K. D. M. Harris and P. P. Edwards (eds.)
Author(s): Catlow, R; Hamad, S; Di Tommaso, D; Sokol AA; Woodley SM
Source: RSC Publishing, Cambridge Pages: 180-207 Published: 2008
 




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