Blar i Fakultet for naturvitenskap (NV) på tidsskrift "The Journal of Physical Chemistry Letters"

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    • Analytical Model for the Molecular Ionization Energy in an External Electric Field 

      Åstrand, Per-Olof Harald (Peer reviewed; Journal article, 2024)
      A model for the molecular ionization energy in an applied electric field is presented on the basis of a perturbation expansion in the electric field. The leading term arises from the Frenkel approach, which is the same for ...

    • Crystal Structure Influences Migration along Li and Mg Surfaces 

      Røe, Ingeborg Treu; Selbach, Sverre Magnus; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2020)
      Dendrite formation on Li metal anodes hinders commercialization of more energy-dense rechargeable batteries. Here, we use the migration energy barrier (MEB) for surface transport as a descriptor for dendrite nucleation and ...

    • Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes 

      Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara (Journal article; Peer reviewed, 2019)
      We demonstrate the pivotal role of quantum mechanics density confinement effects on solvatochromic shifts. In particular, by resorting to a quantum mechanics/molecular mechanics (QM/MM) approach capable of accounting for ...