Research Data Leeds Repository

Citation

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] https://doi.org/10.5518/1296

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
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/1243
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Chappell, Helen https://orcid.org/0000-0003-2043-0422 University of Leeds https://ror.org/024mrxd33 ror Brooks, Rebecca https://orcid.org/0000-0003-3703-5963 University of Leeds https://ror.org/024mrxd33 ror Morris, Rhiannon https://orcid.org/0000-0002-4458-1412 University of Leeds https://ror.org/024mrxd33 ror Smith, James https://orcid.org/0000-0002-7465-6067 University of Leeds https://ror.org/024mrxd33 ror Pereira, Dora https://orcid.org/0000-0001-5688-4448 University of Cambridge https://ror.org/013meh722 ror Powell, Jonathan University of Cambridge https://ror.org/013meh722 ror Type of data: Dataset Research funders: Nutrition Society Grant numbers: Summer Studentship 2019, RB Publication date: 2024 Resource language: English Metadata language: English Publisher: University of Leeds Contact email: prchfc@leeds.ac.uk Last Modified: 24 Jul 2024 14:16

Files

Documentation

readme [1kB] readme [1kB] readme [1kB] Security: Anyone File name: readme_DOI_1296.txt Content type: Documentation Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1kB

Data

Archive_Data.zip [236kB] Archive_Data.zip [236kB] Archive_Data.zip [236kB] Security: Anyone File name: Archive_Data.zip Content type: Data Description: IHAT modelling cif files, including wet and dry surfaces. Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 236kB