87 citations · 158 across the 4 of their papers we have counts for
4 papers
Ultrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by Hydroxide/Methoxide Transfer Mechanism
Maria Ekimova, Felix Hoffmann, Gül Bekçioğlu-Neff +4
Aqueous proton transport plays a key role in acid-base neutralization, and energy transport through biological membranes and hydrogen fuel cells. Extensive experimental and theoret…
From flat to tilted: gradual interfaces in organic thin film growth
Laura Katharina Scarbath-Evers, René Hammer, Dorothea Golze +3
We investigate domain formation and local morphology of thin films of -sexithiophene (-6T) on Au(100) beyond monolayer coverage by combining high resolution scanning tunnelin…
On the mass of atoms in molecules: Beyond the Born-Oppenheimer approximation
Arne Scherrer, Federica Agostini, Daniel Sebastiani +2
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we…
Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function
Arne Scherrer, Federica Agostini, Daniel Sebastiani +2
The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new for…