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All Stories

  1. Elucidating the solution structure of the K-means cost function using energy landscape theory

    Article • The Journal of Chemical Physics, February 2022, American Institute of Physics

    David Wales

  2. Nearly reducible finite Markov chains: Theory and algorithms

    Article • The Journal of Chemical Physics, October 2021, American Institute of Physics

    David Wales

  3. Improving double-ended transition state searches for soft-matter systems

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    David Wales

  4. A well-behaved theoretical framework for ReaxFF reactive force fields

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    David Wales

  5. Efficient and exact sampling of transition path ensembles on Markovian networks

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    David Wales

  6. Identifying mechanistically distinct pathways in kinetic transition networks

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    David Wales

  7. Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling

    Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

    David Wales

  8. Designing hierarchical molecular complexity: icosahedra of addressable icosahedra

    Article • Molecular Physics, March 2018, Taylor & Francis

    David Wales

  9. Rate constants, timescales, and free energy barriers

    Article • Journal of Non-Equilibrium Thermodynamics, January 2016, De Gruyter

    David Wales, professor Bjarne Andresen

  10. Energy landscapes of a hairpin peptide including NMR chemical shift restraints

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    David Wales

  11. Energy landscapes of planar colloidal clusters

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    David Wales

  12. energy landscapes review

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, May 2012, Royal Society Publishing

    David Wales