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The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...
The static permittivity of ice is computed from first principles as a function of the electric field, together with the generalized Kirkwood factor. The molecular dipole in ice is unambiguously obtained by an original method combining a slab approach and B ...
A first-principles model of the electrochemical double layer is applied to study surface energies and surface coverage under realistic electrochemical conditions and to determine the equilibrium shape of metal nanoparticles as a function of applied potenti ...
The electrochemical factors that control the interaction of a chemisorbed molecule under potential bias are identified by considering the vibrational response of carbon monoxide on a platinum electrode from first principles. Using three complementary appro ...
