Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone

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Publications associées (31)

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Assessing the persistence of chalcogen bonds in solution with neural network potentials

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Precise determination of the low-energy electronuclear Hamiltonian of LiY1-xHoxF4

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The insulating rare-earth magnet LiY1-xHoxF4 has received great attention because a laboratory field applied perpendicular to its crystallographic c axis converts the low-energy electronic spin Hamiltonian into the (dilute) transverse field Ising model. Th ...

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The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

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