READ ME File For 'Developing and Evaluating Implicit Solvent Models for Catalytic Metallic Surfaces' Dataset DOI: 10.5258/SOTON/D2264 Date that the file was created: June, 2022 ------------------- GENERAL INFORMATION ------------------- Date of data collection: 28/09/2017-28/09/2021 Information about geographic location of data collection: Southampton, UK Readme Author: Gabriel Bramley ORCID ID: 0000-0002-1096-7616 -------------------- DATA & FILE OVERVIEW -------------------- See: data_structure.txt The data is by and large consists of input and output files associated with each chapter of the PhD. thesis and the two publications indicated above. The data should be replicatable with the lastest version of the associated codes. The change in variables for the relevant tests are logged in the input files and file names. -------------------------- SHARING/ACCESS INFORMATION -------------------------- Licenses/restrictions placed on the data, or limitations of reuse: CC BY This dataset supports the thesis entitled: AWARDED BY: Univeristy of Southampton DATE OF AWARD: 2021 Author: Gabriel Bramley, University of Southampton AUTHOR(S): Bramley, G This dataset also features in the publications: Chapter 5: AUTHOR(S): Bramley, G.; Nguyen, M.-T.; Glezakou, V.-A.; Rousseau, R.; Skylaris, C.-K. TITLE: Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study JOURNAL: J. Chem. Theory Comput. 2020, 16 (4), 2703–2715 PAPER DOI: https://doi.org/10.1021/acs.jctc.0c00034 and Chapter 6: AUTHOR(S): Bramley, G.; Nguyen, M.-T.; Glezakou, V.-A.; Rousseau, R.; Skylaris, C.-K. TITLE: Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models JOURNAL: J. Chem. Theory Comput PAPER DOI: https://doi.org/10.1021/acs.jctc.1c00894 -------------------------- METHODOLOGICAL INFORMATION -------------------------- Data was primarily generated using the ONETEP DFT package: Prentice, J. C. A. et al., The ONETEP Linear-Scaling Density Functional Theory Program. J. Chem. Phys. 2020, 152 (17), 174111. https://doi.org/10.1063/.0004445. Other data was produced with the VASP DFT package: Kresse G. and Furthmuller J., Comput. Mat. Sci., 1996, 6, 15. Kresse G. and Furthmuller J., Phys. Rev. B, 1996, 54 (11), 169. Kresse G, and Hafner J., J. Phys.: Condens. Matt., 1994, 6, 8245. Kresse G. and Joubert D., Phys. Rev., 1999, 59, 1758. And the NChem package: Aprà, E. et al., NWChem: Past, Present, and Future. J. Chem. Phys. 2020, 152 (18), 184102. https://doi.org/10.1063/5.0004997. --------------- FUNDING SOURCES --------------- Gabriel Bramley acknowledges support for his Ph.D. funding equally from EPSRC and BES. The authors acknowledge the use of the IRIDIS High Performance Computing Facility (IRIDIS 5) and associated support services at the University of Southampton in the completion of this work. We are grateful to the U.K. Materials and Molecular Modeling Hub (Young HPC) for computational resources, which is partially funded by EPSRC (EPSRC Grant No. EP/T022213/ 1), and to the UKCP consortium for access to the ARCHER2 supercomputer (EPSRC Grant No. EP/P022030/1). Date file was created: 20/06/2022.