1. ABOUT THE DATASET
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Title:	IHAT Surface Modelling

Creator(s): Chappell, Helen [1] Brooks, Rebecca [1] Morris, Rhiannon [1] Smith, James [1] Pereira, Dora [2] Powell, Jonathan [2]

Organisation(s): 1. University of Leeds 2. University of Cambridge

Rights-holder(s): Copyright 2023 University of Leeds

Publication Year: 2023

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). 

Cite as: Chappell, Helen, Brooks, Rebecca, Morris, Rhiannon, Smith, James, Pereira, Dora, Powell, Jonathan (2023): IHAT Surface Modelling. University of Leeds. [Dataset] https://doi.org/10.5518/1296

Contact: Helen Chappell, prchfc@leeds.ac.uk


2. TERMS OF USE
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Copyright 2023 University of Leeds. Unless otherwise stated, this dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/.


3. PROJECT AND FUNDING INFORMATION
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Funding organisation: Nutrition Society 

Grant no.: Summer Studentship 2019, Rebecca Brooks

4. CONTENTS
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Archive_Data.zip - IHAT modelling cif files, including wet and dry surfaces.