Wales group home page

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Meetings


ESF Energy Landscapes Conference 2012


Telluride energy landscapes workshops

Books


buy "Energy Landscapes": USA, UK

Recent Publications


  • J.R. Green T.S. Hofer, D.J. Wales and R.S. Berry, Mol. Phys., in press (2012).
    Chaotic Dynamics Near Steep Transition States

  • M.T. Oakley, R.L. Johnston and D.J. Wales, J. At. Mol. Opt. Phys., 2012, 192613, (2012).
    The Effect of Nonnative Interactions on the Energy Landscapes of Frustrated Model Protein

  • S. Lukman, R. Robinson, D.J. Wales and C. Verma, PROTEINS: Structure, Function, and Bioinformatics, 80, 1066-1077 (2012).
    Conformational Dynamics of Capping Protein and Interaction Partners: Simulation Studies
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  • F. Calvo, E. Yurtsever and D.J. Wales, J. Chem. Phys., 136, 024393 (2012).
    Energy Landscapes of Ion Clusters in Isotropic Quadrupolar and Octupolar Traps
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  • J.R. Green T.S. Hofer, R.S. Berry and D.J. Wales, J. Chem. Phys., 184307 (2011).
    Characterizing Molecular Motion in H2O and H3O+ With Dynamical Instability Statistics

  • M.Sacchi, D.J. Wales and S.J. Jenkins, Computational and Theoretical Chemistry, in press (2011).
    Bond-Selective Energy Redistribution in the Chemisorption of CH3D and CD3H on Pt{110}(1x2): a First-Principles Molecular Dynamics Study

  • F.Y. Naumkin and D.J. Wales, J. Phys. Chem. A, 115, 12105-12110 (2011).
    H2 Molecules Encapsulated in Extended Ben Cluster Cages: Towards Light-Metal Nanofoams for Hydrogen Storage

  • D. Chakrabarti, T.S. Totton, M. Kraft and D.J. Wales, Phys. Chem. Chem. Phys., in press (2011).
    A survey of the potential energy surface for the (benzene)13 cluster

  • M.T. Oakley, R.L. Johnston and D.J. Wales, J. Phys. Chem. B, 115, 11525-11529 (2011).
    Energy Landscape and Global Optimisation for a Frustrated Model Protein
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  • M. Sacchi, D.J. Wales and S.J. Jenkins, J. Phys. Chem. C, in press (2011).
    Mode-Specific Chemisorption of CH4 on Pt{110}(1x2) Explored by First-Principles Molecular Dynamics
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  • S. Acosta-Gutierrez, J. Hernandez-Rojas, J. Breton, J. M. Gomez Llorente and D.J. Wales, J. Chem. Phys., 135, 124308 (2011).
    Physical Properties of Small Water Clusters in Low and Moderate Electric Fields
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  • F. Calvo, F.Y. Naumkin and D.J. Wales, J. Chem. Phys., 135, 124308 (2011).
    Interplay Between Charge and Vibrational Delocalisation in Cationic Helium Clusters
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  • F. Calvo, J.P.K. Doye D.J. Wales, Nanoscale, 4, 1085-1100 (2012).
    Energy Landscapes of Colloidal Clusters: Thermodynamics and Rearrangement Mechanisms

  • J.O. Richardson, S.C. Althorpe and D.J. Wales, J. Chem. Phys., 135, 124109 (2011).
    Instanton Calculations of Tunnelling Splittings for Water Dimer and Trimer
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  • D.J. Wales, Phil. Trans. Roy. Soc. A, in press (2011).
    Decoding the Energy Landscape: Extracting Structure, Dynamics and Thermodynamics

  • H.L. McKay, S.J. Jenkins and D.J. Wales, J. Phys. Chem. C, 115, 17812-17828 (2011).
    Dissociative Chemisorption of Hydrazine on an Fe{211} Surface

  • D. Chakrabarti and D.J. Wales, Soft Matter, 7, 2325-2328 (2011).
    Hot Article: Coupled linear and rotary motion in supramolecular helix handedness inversion
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  • D. Frenkel and D.J. Wales, Nature Materials, 10, 410-411 (2011).
    Colloidal Self-Assembly: Designed to Yield

  • S.N. Fejer, D. Chakrabarti and D.J. Wales, Soft Matter, 7, 3553-3564 (2011).
    Self-Assembly of Anisotropic Particles

  • D. Chakrabarti, S.N. Fejer and D.J. Wales, in "Computational Nanoscience", edited by E. Bichoutskaia, Royal Society of Chemistry, 58-81 (2011).
    Self-Assembly of Nanoclusters: An Energy Landscape Perspective
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  • D.J. Wales, ChemPhysChem, 11, 2491-2494 (2010)
    Energy Landscapes of Clusters Bound by Short-Ranged Potentials

  • S. Chutinimitkul, S. Herfst, J. Steel, A.C. Lowen, J. Ye, D. van Riel, E.J.A. Schrauwen, T.M. Bestebroer, B. Koel, D.F. Burke, K.H. Sutherland-Cash, C.S. Whittleston, C.A. Russell, D.J. Wales, D.J. Smith, M. Jonges, A. Meijer, M. Koopmans, G.F. Rimmelzwaan, T. Kuiken, A.D.M.E. Osterhaus, A. Garcia-Sastre, D.R. Perez and R.A.M. Fouchier, J. Virology, 84, 11802-11813, (2010)
    Virulence-Associated Substitution D222G in Hemagglutinin of 2009 Pandemic Influenza A(H1N1) Virus Affects Receptor Binding,

  • B. Strodel, J.W.L. Lee, C.S. Whittleston and D.J. Wales, J. Am. Chem. Soc., 132, 13300-13312 (2010)
    Transmembrane Structures for Alzheimer's Abeta1-42 Oligomers

  • K. Klenin, B. Strodel, D.J. Wales and W. Wenzel, Biochimica et Biophysica Acta, 1814, 977-1000 (2011)
    Modelling Proteins: Conformational Sampling and Reconstruction of Folding Kinetics

  • M.C. Prentiss, D.J. Wales and P.G. Wolynes, PLoS Comput. Biol., 6, e1000835, (2010)
    The Energy Landscape, Folding Pathways and the Kinetics of a Knotted Protein

  • T.S. Totton, D. Chakrabarti, A.J. Misquitta, M. Sander, D.J. Wales and M. Kraft, Combustion and Flame, 157, 909-914 (2009)
    Modelling the Internal Structure of Nascent Soot Particles

  • H. McKay, D.J. Wales, S.J. Jenkins, J.A. Verges and P.L. de Andres, Phys. Rev. B, 81, 075425 (2010)
    Hydrogen on Graphene Under Stress: Molecular Dissociation and Gap Opening

  • D.J. Wales, Curr. Op. Struct. Biol., 20, 3-10 (2010)
    Energy Landscapes: Some New Horizons

  • S.N. Fejer, D. Chakrabarti and D.J. Wales, ACS Nano, 4, 219-228 (2010).
    Emergent Complexity from Simple Anisotropic Building Blocks: Shells, Tubes and Spirals
    Featured in ACS Nano Podcast Episode 30.

  • M.S. Bauer, B. Strodel, S.N. Fejer, E.F. Koslover and D.J. Wales, J. Chem. Phys., 132, 054101 (2010).
    Interpolation Schemes for Peptide Rearrangements

  • D.J. Wales, in "Crystal Structure Prediction", edited by A. Oganov, Wiley-VCH, Weinheim, 29-54 (2010).
    Energy Landscapes and Structure Prediction Using Basin-Hopping

  • D. Chakrabarti, S.N. Fejer and D.J. Wales, Proc. Natl. Acad. Sci. USA, 106, 20164-20167 (2009).
    Rational Design of Helical Architectures

  • E. Malolepsza, B. Strodel, M. Khalili, S. Trygubenko, S. Fejer and D.J. Wales, J. Comp. Chem., 131, 1402-1409 (2010).
    Symmetrisation of the AMBER and CHARMM Force Fields

  • F. Calvo and D.J. Wales, J. Chem. Phys., 131, 134504 (2009).
    Stepwise Melting of a Model Glass Former Under Confinement

    • Recent Publications Archive

     
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