All Stories

  1. Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3

    Article • Journal of Materials Chemistry C, January 2015, Royal Society of Chemistry

    Dr Scott M Woodley

  2. High performance computing in the chemistry of materials

    Article • Physical Chemistry Chemical Physics, September 2014, Royal Society of Chemistry

    Dr Scott M Woodley

  3. Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces

    Article • Advanced Materials, September 2014, Wiley

    Dr Scott M Woodley

  4. From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks

    Article • Inorganics, May 2014, MDPI AG

    Dr Scott M Woodley

  5. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

    Article • Journal of Chemical Theory and Computation, February 2014, American Chemical Society (ACS)

    Dr Scott M Woodley

  6. Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Scott M Woodley

  7. Structural and Optical Properties of Mg and Cd Doped ZnO Nanoclusters

    Article • The Journal of Physical Chemistry C, December 2013, American Chemical Society (ACS)

    Dr Scott M Woodley

  8. Knowledge Led Master Code Search for Atomic and Electronic Structures of LaF3 Nanoclusters on Hybrid Rigid Ion–Shell Model–DFT Landscapes

    Article • The Journal of Physical Chemistry C, November 2013, American Chemical Society (ACS)

    Dr Scott M Woodley

  9. Limits to Doping of Wide Band Gap Semiconductors

    Article • Chemistry of Materials, July 2013, American Chemical Society (ACS)

    Dr Scott M Woodley

  10. Band alignment of rutile and anatase TiO2

    Article • Nature Materials, July 2013, Springer Science + Business Media

    Dr Scott M Woodley, Dr Charles William Dunnill

  11. Equation of state of CaMnO3: a combined experimental and computational study

    Article • Applied Physics A, February 2013, Springer Science + Business Media

    Dr Scott M Woodley

  12. Microscopic origin of the optical processes in blue sapphire

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    Dr Scott M Woodley

  13. Lithium and oxygen adsorption at the β-MnO2 (110) surface

    Article • Journal of Materials Chemistry A, January 2013, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo, Dr Scott M Woodley

  14. Introducing k-point parallelism into VASP

    Article • Computer Physics Communications, August 2012, Elsevier

    Dr Ricardo Grau-Crespo, Dr Scott M Woodley

  15. Vom Konzept lokaler Ergodizität hin zu erweiterten Phasendiagrammen

    Article • Angewandte Chemie, March 2012, Wiley

    Dr Scott M Woodley

  16. From Ergodicity to Extended Phase Diagrams

    Article • Angewandte Chemie International Edition, March 2012, Wiley

    Dr Scott M Woodley

  17. Prediction on the existence and chemical stability of cuprous fluoride

    Article • Chemical Science, January 2012, Royal Society of Chemistry

    Dr Scott M Woodley

  18. Magnetic properties of Fe2GeMo3N; an experimental and computational study

    Article • Journal of Materials Chemistry, January 2012, Royal Society of Chemistry

    Dr Scott M Woodley

  19. Strontium migration assisted by oxygen vacancies in SrTiO 3 from classical and quantum mechanical simulations

    Article • Physical Review B, June 2011, American Physical Society (APS)

    Dr Scott M Woodley

  20. Potential energy landscapes for anion Frenkel-pair formation in ceria and india

    Article • Solid State Ionics, March 2011, Elsevier

    Dr Scott M Woodley

  21. ChemInform Abstract: Modelling Nano‐Clusters and Nucleation

    Article • ChemInform, March 2010, Wiley

    Dr Scott M Woodley

  22. Lattice parameters and orthorhombic distortion of CaMnO3

    Article • Powder Diffraction, March 2010, Cambridge University Press

    Dr Scott M Woodley

  23. Evolutionary structure prediction and electronic properties of indium oxide nanoclusters

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Scott M Woodley

  24. Exploration of multiple energy landscapes for zirconia nanoclusters

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Scott M Woodley

  25. On the problem of cluster structure diversity and the value of data mining

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Scott M Woodley

  26. Modelling nano-clusters and nucleation

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Scott M Woodley

  27. Experimental and computational studies of ZnS nanostructures

    Article • Molecular Simulation, October 2009, Taylor & Francis

    Dr Scott M Woodley

  28. Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide

    Article • Chemistry of Materials, September 2009, American Chemical Society (ACS)

    Dr Scott M Woodley

  29. ChemInform Abstract: Computer Modelling in Solid‐State Chemistry

    Article • ChemInform, June 2009, Wiley

    Dr Scott M Woodley, Dr Devis DI TOMMASO

  30. A computational study of magnesium point defects and diffusion in forsterite

    Article • Physics of The Earth and Planetary Interiors, January 2009, Elsevier

    Dr Scott M Woodley, Dr Ben Slater

  31. Crystal structure prediction from first principles

    Article • Nature Materials, December 2008, Springer Science + Business Media

    Dr Scott M Woodley

  32. Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques

    Article • The Journal of Physical Chemistry C, November 2008, American Chemical Society (ACS)

    Dr Scott M Woodley

  33. Zinc oxide: A case study in contemporary computational solid state chemistry

    Article • Journal of Computational Chemistry, July 2008, Wiley

    Dr Scott M Woodley

  34. Modeling of Structures and Reactivity of Solid Catalysts

    Article • March 2008, Wiley

    Dr Scott M Woodley, Dr Ben Slater

  35. The mechanism of the displacive phase transition in vanadium dioxide

    Article • Chemical Physics Letters, March 2008, Elsevier

    Dr Scott M Woodley

  36. The Displacive Phase Transition of Vanadium Dioxide and the Effect of Doping with Tungsten

    Article • Chemistry of Materials, February 2008, American Chemical Society (ACS)

    Dr Scott M Woodley

  37. Computer Modelling in Solid-State Chemistry

    Article • November 2007, Royal Society of Chemistry

    Dr Scott M Woodley, Dr Devis DI TOMMASO

  38. Engineering microporous architectures: combining evolutionary algorithms with predefined exclusion zones

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Dr Scott M Woodley

  39. Bulk and Surface Simulation Studies of La1-xCaxMnO3

    Article • Chemistry of Materials, February 2006, American Chemical Society (ACS)

    Dr Scott M Woodley, Dr Ben Slater

  40. Structure Prediction of Inorganic Nanoparticles with Predefined Architecture using a Genetic Algorithm

    Article • Zeitschrift für anorganische und allgemeine Chemie, October 2004, Wiley

    Dr Scott M Woodley

  41. The Prediction of Inorganic Crystal Framework Structures Using Excluded Regions within a Genetic Algorithm Approach.

    Article • ChemInform, February 2004, Wiley

    Dr Scott M Woodley

  42. Prediction of Crystal Structures Using Evolutionary Algorithms and Related Techniques

    Article • February 2004, Springer Science + Business Media

    Dr Scott M Woodley

  43. Prediction of inorganic crystal framework structures

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Dr Scott M Woodley

  44. Prediction of inorganic crystal framework structures

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Dr Scott M Woodley

  45. The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach

    Article • Chemical Communications, January 2004, Royal Society of Chemistry

    Dr Scott M Woodley

  46. Oxygen ion migration in orthorhombic LaMnO3−δ

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Dr Scott M Woodley

  47. Computer-Simulation Study of the Orthorhombic−Hexagonal Phase Change in Lanthanide Manganates (LnMnO3)

    Article • Chemistry of Materials, March 2003, American Chemical Society (ACS)

    Dr Scott M Woodley

  48. Development of a New Interatomic Potential for the Modeling of Ligand Field Effects

    Article • The Journal of Physical Chemistry B, June 2001, American Chemical Society (ACS)

    Dr Scott M Woodley

  49. Development of a new force field for open shell ions: application to modelling of LaMnO3

    Article • Chemical Communications, January 2000, Royal Society of Chemistry

    Dr Scott M Woodley

  50. The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation

    Article • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry

    Dr Scott M Woodley