Wales group home page

[Address and Contact], [Publications], [Common Citations], [Software Downloads], [The OptBench Test Suite], [Transition State Benchmarks for two Peptides], [PhD and Post-Doc Opportunities], [Group Wiki, People], [Cambridge Landscape Database Including the Cambridge Cluster Database of Global Minima], [Self-Assembly Programme Grant] [Telluride Energy Landscapes Workshops] [Tutorials Wiki (world-readable)] [Python Energy Landscape Explorer (PELE)] [Group teaching VM] [Curated workshop examples (Github)]


Entropy in the News

  • S. Martiniani, K.J. Schrenk, J.D. Stevenson, D.J. Wales and D. Frenkel, Phys. Rev. E, 93, 012906 (2016).
    Turning Intractable Counting into Sampling: Computing the Configurational Entropy of Three-Dimensional Jammed Packings
    Cambridge University Research: How many ways can you arrange 128 tennis balls? Researchers solve an apparently impossible problem
    Sky News: Tennis Ball Experiment Could Predict Avalanches, HTJ Finland
    New Scientist web: Number of ways to arrange 128 balls exceeds atoms in universe
    New Scientist print: Number of ways to arrange 128 balls exceeds atoms in universe
    Sky News Australia: Tennis ball experiment to predict avalanches
    International Business Times: 128 tennis balls can be arranged into more combinations than there are particles in the universe
    Digital Journal: A bewildering physics problem solved using 128 tennis balls
    Science Daily: How many ways can you arrange 128 tennis balls? Researchers solve an apparently impossible problem
    Kikj Magazine: 128 tennisballen ordenen kan op 10^280 manieren
    Corriere della Sera , ANSA , Vasti , it.sohu.com , SME Tech , Magazin Aktualne
    Un probleme de physique juge impossible resolu avec 128 balles de tennis
    Scientias.nl: Op hoeveel manieren kun je 128 tennisballen ordenen?
    nasa in Arabic , Gizmodo USA , Gizmodo UK , Gizmodo India
    Kevin Knudson: University of Florida, Kevin Knudson: phys.org , Kevin Knudson: The Conversation
    Twitter and Radio stations:
    https://twitter.com/kdnuggets/status/693814498495459328,
    http://www.heart.co.uk/news/quirky/tennis-ball-experiment-could-predict-avalanch/,
    http://www.fireradio.co.uk/news/strange-news/tennis-ball-experiment-could-predict-avalanches/,
    http://www.peakfm.co.uk/news/, http://www.therevolution962.com/news/, http://www.lakelandradio.co.uk/news/,
    http://www.blackcountryradio.co.uk/news/weird-news/tennis-ball-experiment-could-predict-avalanches/,
    http://www.jazzfm.com/news/technology/tennis-ball-experiment-could-predict-avalanches/,
    http://www.juicebrighton.com/news/quirkies/1868834/tennis-ball-experiment-could-predict-avalanches/,
    http://www.thebee.co.uk/news/strange-news/1868838/tennis-ball-experiment-could-predict-avalanches/,
    http://www.signal1.co.uk/news/technology/tennis-ball-experiment-could-predict-avalanches/,
    http://www.signal107.co.uk/news/technology/tennis-ball-experiment-could-predict-avalanches/

  • Energy Landscapes meeting 2016 on Porquerolles Island


    buy "Energy Landscapes": USA, UK


    Some Journal Covers


    Recent Publications


  • D. Chakraborty, N. Sengupta and D.J. Wales, J. Phys. Chem. B, in press, (2016).
    Conformational Energy Landscape of the Ritonavir Molecule

  • J. Hernandez-Rojas, F. Calvo and D.J. Wales, Phys. Chem. Chem. Phys. Communication, in press, (2016).
    Coarse-Graining the Structure of Polycyclic Aromatic Hydrocarbon Clusters

  • S. Paquay, H. Kusumaatmaja, D.J. Wales, R. Zandi, P. van der Schoot, Soft Matter, in press, (2016).
    Energetically Favoured Defects in Dense Packings of Particles on Spherical Surfaces

  • E. Matyus, D.J. Wales and S.C. Althorpe, J. Chem. Phys., in press, (2016).
    Quantum Tunneling Splittings From Path-Integral Molecular Dynamics

  • A.J. Ballard, J.D. Stevenson, R. Das and D.J. Wales, J. Chem. Phys., 144, 124119 (2016).
    Energy Landscapes for a Machine Learning Application to Series Data

  • S. Martiniani, K.J. Schrenk, J.D. Stevenson, D.J. Wales and D. Frenkel, Phys. Rev. E, 93, 012906 (2016).
    Turning Intractable Counting into Sampling: Computing the Configurational Entropy of Three-Dimensional Jammed Packings
    Cambridge University Research: How many ways can you arrange 128 tennis balls? Researchers solve an apparently impossible problem
    Sky News: Tennis Ball Experiment Could Predict Avalanches
    New Scientist: Number of ways to arrange 128 balls exceeds atoms in universe

  • P. Salamon, D.J. Wales, A. Segall, Y.A. Lai, C. Schon, K.H. Hoffmann and B. Andresen, J. Non-Equilibrium Thermodynamics, 41, 13-18 (2016).
    Rate Constants, Timescales, and Free Energy Barriers

  • J.O. Richardson, C. Perez, S. Lobsiger, A.A. Reid, B. Temelso, G.C. Shields, Z. Kisiel, D.J. Wales, B.H. Pate and S.C. Althorpe, Science, 351, 1310-1313 (2016).
    Concerted Hydrogen-Bond Breaking by Quantum Tunnelling in the Water Hexamer Prism
    D.C. Clary, Science, 351, 1267-1268 (2016).
    Perspective: Quantum dynamics in the smallest water droplet
    Science video

  • J.M. Carr, D. Mazauric, F. Cazals and D.J. Wales, J. Chem. Phys., 144, 054109 (2016).
    Energy Landscapes and Persistent Minima

  • F. Calvo, D. Schebarchov and D.J. Wales, J. Chem. Theor. Comput., 12, 902-909 (2016).
    Grand and Semi-Grand Canonical Basin-Hopping

  • D. Mehta, T. Chen, J.W.R. Morgan and D.J. Wales, J. Chem. Phys., in press (2016).
    Response to Comment on `Exploring the potential energy landscape of the Thomson problem via Newton homotopies' [J. Chem. Phys. 142, XXXXXX (2016)],

  • I. Yildirim, D. Chakraborty, M.D. Disney, D.J. Wales and G.C. Schatz, J. Chem. Theor. Comput., in press (2015).
    Computational Investigation of RNA CUG repeats responsible for Myotonic Dystrophy 1

  • C. Shang, J.M. Philpott, N. Bampos, P.D. Barker and D.J. Wales, Phys. Chem. Chem. Phys., 27, 27094-27102, (2015).
    How to make a porphyrin flip: Dynamics of asymmetric porphyrin oligomers

  • J.M. Carr, C.S. Whittleston, D.C. Wade and D.J. Wales, Phys. Chem. Chem. Phys., 15, 20250-20258 (2015).
    Energy Landscapes of a Hairpin Peptide Including NMR Chemical Shift Restraints

  • I.D. Seymour, S. Chakraborty, D.S. Middlemiss, D.J. Wales and C.P. Grey, Chemistry of Materials, 27, 5550-5561 (2015).
    Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2

  • B. Fackovec, E. Vanden-Eijnden, and D.J. Wales, J. Chem. Phys. 143, 044119 (2015).
    Markov State Modeling and Dynamical Coarse-Graining via Discrete Relaxation Path Sampling

  • W.Y. Chow, D. Bihan, C.J. Forman, D.A. Slatter, D.G. Reid, D.J. Wales, R.W. Farndale and M.J. Duer, Sci. Rep., 5, 12556 (2015).
    Hydroxyproline Ring Pucker Causes Frustration of Helix Parameters in the Collagen Triple Helix

  • S.N. Fejer and D.J. Wales, Soft Matter, 11(33), 6663-6668 (2015).
    Design of a Kagome lattice from soft anisotropic particles

  • D. Schebarchov and D.J. Wales, Phys. Chem. Chem. Phys., 17, 28331-28338 (2015).
    Quasi-combinatorial energy landscapes for nanoalloy structure optimisation

  • Y. Chebaro, A.J. Ballard, D. Chakraborty and D.J. Wales, Sci. Rep. 5 10386 (2015).
    Intrinsically Disordered Energy Landscapes

  • D. Mehta, T. Chen, J.W.R. Morgan and D.J. Wales, J. Chem. Phys., 142, 194113 (2015).
    Exploring the Potential Energy Landscape of the Thomson Problem via Newton Homotopies

  • L.C. Smeeton, J.D. Farrell, M.T. Oakley, D.J. Wales and R.L. Johnston, J. Chem. Theor. Comput., 11, 2377-2384 (2015).
    Structures and Energy Landscapes of Hydrated Sulfate Clusters

  • S. Somani, Y. Okamoto, A.J. Ballard and D.J. Wales, J. Phys. Chem. B, 119, 6155-6169 (2015).
    Equilibrium Molecular Thermodynamics from Kirkwood Sampling

  • Z. Cournia, T. Allen, I. Andricioaei, B. Antonny, D. Baum, G. Brannigan, N.-V. Buchete, J.T. Deckman, L. Delemotte, C. del Val, R. Friedman, P. Keka1, H.-C. Hege, J. Henin, M. Kasimova, A. Kolocouris, M.L. Klein, S. Khalid, J. Lemieux, N. Lindow, M. Roy, J. Selent, M. Tarek, F. Tofoleanu, S. Vanni, S. Urban, D.J. Wales, J.C. Smith and A.-N. Bondar, J. Membrane Biology, 248, 611-640 (2015).
    Membrane Protein Structure, Function and Dynamics: A Perspective from Experiments and Theory

  • C. Shang, C.S. Whittleston, K.H. Sutherland-Cash and D.J. Wales, J. Chem. Theor. Comput., 11, 2307-2314 (2015).
    Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses

  • K.H. Sutherland-Cash, D. Chakrabarti and D.J. Wales, Chem. Phys. Lett., 625, 1-4 (2015).
    Free Energy Basin-Hopping

  • D.J. Wales, J. Chem. Phys., 142, 130901 (2015).
    Perspective: Insight Into Reaction Coordinates and Dynamics From the Potential Energy Landscape JCP Podcast audio (mp3)

  • A.J. Ballard, S. Martiniani, J.D. Stevenson, S. Somani and D.J. Wales, Wiley Interdisciplinary Reviews: Computational Molecular Science, 5, 273-289 (2015).
    Exploiting the Potential Energy Landscape to Sample Free Energy

  • F. Calvo and D.J. Wales, Chem. Phys. Lett., 623, 17-21 (2015).
    Harmonic Superposition Method for Grand-Canonical Ensembles

  • D. Chakraborty, R. Collepardo-Guevara and D.J. Wales, J. Am. Chem. Soc., 136, 18052-18061 (2014).
    Energy Landscapes, Folding Mechanisms and Kinetics of RNA Tetraloop Hairpins

  • S.T. Chill, J. Stevenson, V. Ruehle, C. Shang, P. Xiao, J.D. Farrell, D.J. Wales, G. Henkelman, J. Chem. Theor. Comput., 10, 5476-5482 (2014).
    Benchmarks for Characterisation of Minima, Transition States and Pathways in Atomic, Molecular, and Condensed Matter Systems
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