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Showing 1–3 of 3 results
Advanced filters: Author: Elfi Kraka Clear advanced filters

  • Atomistic simulations have a broad range of applications from drug design to materials discovery. Machine learning interatomic potentials (MLIPs) have become an efficient alternative to computationally expensive ab initio simulations. Now a general reactive MLIP (called ANI-1xnr) has been developed and validated against a broad range of condensed-phase reactive systems.

    • Shuhao Zhang
    • Małgorzata Z. Makoś
    • Justin S. Smith
    ResearchOpen Access
    Nature Chemistry
    Volume: 16, P: 727-734

  • Increasing the rotational efficiency of single-molecule light-driven rotary motors often relies on chemical modifications aimed at eliminating the factors that hinder rotation. Using multiscale nonadiabatic simulations, the authors investigate the transient conformations assumed by the motor molecule during its operation in a solvent and examine possibilities for enhancing the motor’s efficiency by blocking certain solvent-solute interactions that restrain successful completion of the rotational movement.

    • Michael Filatov(Gulak)
    • Marco Paolino
    • Seung Kyu Min
    ResearchOpen Access
    Communications Physics
    Volume: 7, P: 1-9