102 citations · 147 across the 5 of their papers we have counts for
5 papers
User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
Samuel Mattoso, Jing Yang, Florian Deißenbeck +5
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of m…
On the origin of univalent Mg ions in solution and their role in anomalous anodic hydrogen evolution
Florian Deißenbeck, Sudarsan Surendralal, Mira Todorova +2
Aqueous metal corrosion is a major economic concern in modern society. A phenomenon that has puzzled generations of scientists in this field is the so-called anomalous hydrogen evo…
Dielectric properties of nanoconfined water from ab initio thermopotentiostat molecular dynamics
F. Deißenbeck, S. Wippermann
We discuss how to include our recently proposed thermopotentiostat technique [Phys. Rev. Lett. 126, 136803 (2021)] into any existing ab initio molecular dynamics (AIMD) package. Us…
Dielectric properties of nano-confined water: a canonical thermopotentiostat approach
F. Deißenbeck, C. Freysoldt, M. Todorova +2
We introduce a novel approach to sample the canonical ensemble at constant temperature and applied electric potential. Our approach can be straightforwardly implemented into any de…
Ground state of dipolar hard spheres confined in channels
Florian Deißenbeck, Hartmut Löwen, Erdal C. Oğuz
We investigate the ground state of a classical two-dimensional system of hard-sphere dipoles confined between two hard walls. Using lattice sum minimization techniques we reveal th…