TY  - CHART
AU  - Rudin, Stefan
AU  - Kowalski, Piotr
AU  - Klinkenberg, Martina
AU  - Bornhake, Thomas
AU  - Bosbach, Dirk
AU  - Brandt, Felix
TI  - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)
PB  - Jülich DATA
M1  - FZJ-2023-03790
PY  - 2023
AB  - The ability of a hybrid density functional theory (DFT)-continuum solvation approach was tested to simulate processes relevant to sorption and crystal growth at the solid-water interface with the highest possible accuracy. The focus was on studying the nucleation of Ba2+ kinks at the (001) surface, which is relevant to barite growth. This dataset contains the relaxed structures including their final energy of all simulations performed to test and verify the method.
LB  - PUB:(DE-HGF)32
DO  - DOI:10.26165/JUELICH-DATA/7H8VDF
UR  - https://juser.fz-juelich.de/record/1016806
ER  -