Commentaries and discussion on seminal papers in molecular simulation.


  • Present and future of atomistic simulations of dislocation plasticity

    Francesco Maresca1; Erik van der Giessen2
    1Engineering and Technology Institute Groningen, University of Groningen, the Netherlands
    2Zernike Institute for Advanced Materials, University of Groningen, the Netherlands

    Commentary on L.A. Zepeda-Ruiz, A. Stukowski, T. Oppelstrup, N. Bertin, N.R. Barton, R. Freitas and V.V. Bulatov, "Atomistic insights into metal hardening", Nature Materials, 20:315-320 (2021)

    KIM REVIEW, Volume 2, Article 04, 2024
    Published: April 26, 2024

  • Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems

    Alessandro Coretti1; Sebastian Falkner1; Jan Weinreich1; Christoph Dellago1; O. Anatole von Lilienfeld2
    1Faculty of Physics, University of Vienna, Austria
    2Vector Institute and Departments of Chemistry and Materials Science and Engineering, University of Toronto, Canada

    Commentary on F. Noé, S. Olsson, J. Köhler and H. Wu, "Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning", Science, 365:6457 (2019)

    KIM REVIEW, Volume 2, Article 03, 2024
    Published: April 22, 2024

  • Ultra-sensitive binding response: Superselectivity and the role of combinatorial entropy in binding

    Stefano Angioletti-Uberti1; Tine Curk2
    1Department of Materials, Imperial College London, UK
    2Department of Materials Science and Engineering, Johns Hopkins University, USA

    Commentary on F. Martinez-Veracoechea and D. Frenkel, "Designing super selectivity in multivalent nano-particle binding", PNAS, 108:10963 (2011)

    KIM REVIEW, Volume 2, Article 02, 2024
    Published: February 6, 2024

  • ParSplice: strong exa-scaling of molecular dynamics

    Thomas Swinburne
    CNRS and CINaM, Aix-Marseille Université, France

    Commentary on D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, "Long-Time Dynamics through Parallel Trajectory Splicing", J. Chem. Theory and Comput. 12:18–28 (2016)

    KIM REVIEW, Volume 2, Article 01, 2024
    Published: February 1, 2024

  • On the Atomic Cluster Expansion: interatomic potentials and beyond

    Christoph Ortner
    Department of Mathematics, University of British Columbia, Canada

    Commentary on R. Drautz, "Atomic cluster expansion for accurate and transferable interatomic potentials", Phys. Rev. B, 99:014104 (2019)

    KIM REVIEW, Volume 1, Article 01, 2023
    Published: August 8, 2023

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  • Commentary on K. Koga et al., 'Formation of ordered ice nanotubes inside carbon nanotubes', Nature, 412:802—805 (2001)

  • Commentary on H. Jung et al., 'Machine-guided path sampling to discover mechanisms of molecular self-organization', Nat. Comput. Sci., 3:334—345 (2023)

  • Commentary on A. P. Bartok et al., 'Gaussian approximation potentials: The accuracy of quantum mechanics, without the electrons', Phys. Rev. Lett., 104:136403 (2010)