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Showing 1–5 of 5 results
Advanced filters: Author: Danil Kaliakin Clear advanced filters

  • Improving the efficiency of light-driven molecular rotary motors is a challenging task. Here, the authors combine theoretical modeling, synthesis and spectroscopy to prepare a prototype molecular motor capable of avoiding inefficient thermally activated motion; thus offering prospects to implement a 2-stroke photon-only molecular motor.

    • Michael Filatov(Gulak)
    • Marco Paolino
    • Massimo Olivucci
    ResearchOpen Access
    Nature Communications
    Volume: 13, P: 1-10

  • Arch-3 rhodopsin variants are common fluorescent reporters of neuronal activity. Here, the authors show with quantum chemical modelling that a set of these proteins reveals a direct proportionality between their observed fluorescence intensity and the stability of an exotic excited-state diradical intermediate.

    • Leonardo Barneschi
    • Emanuele Marsili
    • Massimo Olivucci
    ResearchOpen Access
    Nature Communications
    Volume: 13, P: 1-9

  • The authors present sample-based quantum diagonalization (SQD) simulations of non-covalent interactions that match the accuracy of state-of-the-art classical methods. These results mark a key step towards quantum advantage, though further advances are needed to fully realize this potential.

    • Danil Kaliakin
    • Akhil Shajan
    • Kenneth M. Merz Jr
    ResearchOpen Access
    Communications Physics
    Volume: 8, P: 1-12

  • 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