Wales group home page

[Research], [People], [Publications], [Software Downloads], [Transition State Benchmarks], [PhD and Post-Doc Opportunities], [Address], [Group Wiki], [Cambridge Cluster Database of Global Minima], [Self-Assembly Programme Grant] [Telluride Energy Landscapes Workshops] [ESF Energy Landscapes Conference 2012] [Tutorials Wiki (world-readable)]


Meetings


ESF Energy Landscapes Conference 2012


Telluride energy landscapes workshops

Books


buy "Energy Landscapes": USA, UK

Recent Publications


  • C.J. Forman, S.N. Fejer, D. Chakrabarti, P.D. Barker and D.J. Wales, J. Phys. Chem. B, in press (2013).
    Local Frustration Determines Molecular and Macroscopic Helix Structures

  • S.W.Olesen, S.N. Fejer, D. Chakrabarti and D.J. Wales, RSC Advances, in press (2013).
    A Left-Handed Building Block Self-Assembles Into Right- and Left-Handed Helices

  • J.D. Farrell, C. Lines, J.J. Shepherd, D. Chakrabarti, M.A. Miller and D.J. Wales, Soft Matter, Soft Matter, 9, 5407-5416, (2013).
    Energy Landscapes and Rearrangement Mechanisms of Dipolar Particles
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  • D. Asenjo, J.D. Stevenson, D.J. Wales and D. Frenkel, J. Phys. Chem. A, in press (2013).
    Visualizing Basins of Attraction for Different Minimization Algorithms

  • D. Mehta, J.D. Hauenstein and D.J. Wales, J. Chem. Phys. Communication, 138, 171101 (2013).
    Certifying the Potential Energy Landscape
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  • H. Kusumaatmaja and D.J. Wales, Phys. Rev. Lett., in press, (2013).
    Defect Motifs for Constant Mean Curvature Surfaces

  • J.W.R. Morgan, D. Chakrabarti, N. Dorsaz and D.J. Wales, ACS Nano, 7, 1246-1256 (2013).
    Designing a Bernal Spiral from Patchy Colloids

  • M.T. Oakley, R.L. Johnston and D.J. Wales, Phys. Chem. Chem. Phys., 15, 3965-3976 (2013).
    Symmetrisation Schemes for Global Optimisation of Atomic Clusters

  • M.Sacchi, D.J. Wales and S.J. Jenkins, Phys. Chem. Chem. Phys., 14, 15879-15887 (2012).
    Mode-Specificity and Orientation-Specific Energy Redistribution in the Chemisorption of CH4 on Ni{100}

  • J.O. Richardson, D.J. Wales, S.C. Althorpe, R.P. McLaughlin, M. Viant, O. Shih, and R.J. Saykally, J. Phys. Chem. A, in press (2013).
    Investigation of Terahertz Vibration-Rotation Tunneling Spectra for the Water Octamer
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  • D.J. Wales and J.M. Carr, J. Chem. Theory Comput., 8, 5020-5034 (2012).
    A Quasi-Continuous Interpolation Scheme for Pathways Between Distant Configurations

  • F. Calvo, F.Y. Naumkin and D.J. Wales, Chem. Phys. Lett., 551, 38-41 (2012).
    Nuclear Quantum Effects on the Stability of Cationic Neon Clusters
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  • H. Kusumaatmaja, C.S. Whittleston and D.J. Wales, J. Chem. Theory Comput., 8, 5159-5165 (2012).
    A Local Rigid Body Framework for Global Optimization of Biomolecules

  • D.J. Wales, in `From Computational Biophysics to Systems Biology (CBSB11) - Celebrating Harold Scheraga's 90th Birthday', Proceedings, 20-22 July 2011, Julich, Germany, edited by P. Carloni, U.H.E. Hansmann, T. Lippert, J.H. Meinke, S. Mohanty, W. Nadler, O. Zimmermann, Forschungszentrum Julich GmbH, Institute for Advanced Simulation, Julich Supercomputing Centre; IAS Series, Vol. 8, ISBN 978-3-89336-748-1, pp. 217-230, 2012.
    Exploring Energy Landscapes: From Molecules to Nanodevices

  • F.Y. Naumkin and D.J. Wales, Chem. Phys. Lett., 545, 44-49 (2012).
    Hydrogen Trapped in Ben Cluster Cages: The Atomic Encapsulation Option

  • F.Y. Naumkin and D.J. Wales, Int. J. Quant. Chem., 112, 3068-3075 (2012).
    Beryllium Cluster Cages Endohedrally Doped by Hydrogen: H2@Ben (8 ≤ n ≤ 14)

  • E. Malolepsza, B. Strodel, M. Khalili, S. Trygubenko, S. Fejer, J. M. Carr and D.J. Wales, J. Comp. Chem., 33, 2209 (2012).
    Erratum to: Symmetrisation of the AMBER and CHARMM Force Fields, J. Comp. Chem., 31, 1402-1409 (2010)

  • R.J. Saykally and D.J. Wales, Science, 336, 814-815, (2012).
    Pinning Down the Water Hexamer

  • J.R. Green T.S. Hofer, D.J. Wales and R.S. Berry, Mol. Phys., 110, 1839-1848 (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 Proteins

  • 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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  • D.J. Wales and T. Head-Gordon, J. Phys. Chem. B, 136, 8394-8411 (2012).
    Evolution of the Potential Energy Landscape with Static Pulling Force for Two Model Proteins

  • 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, 990, 144-151 (2012).
    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., 13, 21362-21366 (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, 115, 21832�21842 (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, 370, 2877-2899 (2012).
    Decoding the Energy Landscape: Extracting Structure, Dynamics and Thermodynamics

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