Research Data Leeds Repository

IHAT Surface Modelling


Chappell, Helen and Brooks, Rebecca and Morris, Rhiannon and Smith, James and Pereira, Dora and Powell, Jonathan (2024) IHAT Surface Modelling. University of Leeds. [Dataset]

Dataset description

These data are the .cif files for the fully optimized structures of adipate and tartrate adsorptions on ferrihydrite surfaces. The ‘wet’ surfaces have an explicit layer of water, and the ‘dry’ surfaces are without water. Prot, SemiProt and Unprot denote the protonation state of the ligand (i.e. fully protonated, semi-protonated or completely deprotonated).

Keywords: IHAT, iron oxide, modelling
Subjects: F000 - Physical sciences > F100 - Chemistry
F000 - Physical sciences > F200 - Materials science
Divisions: Faculty of Engineering and Physical Sciences > School of Food Science and Nutrition
License: Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited: 20 Feb 2024 15:42




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