Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their Activity

Summary

This repository contains the key raw data discussed in the manuscript:Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their ActivityMarco Molinari, Adam R. Symington, Dean C. Sayle, Tamil S. Sakthivel, Sudipta Seal, and Stephen C. Parker2.

Overview

The files in this repository provide the main raw and processed data necessary to reproduce the calculations and analysis presented in the paper. Any data not available in this repository may be requested from the authors.The data includes a set of input files for the Vienna Ab initio Simulation Package (VASP) electronic-structure code[1].We note that we have not included the projector augmented-wave (PAW) pseudopotentials[2, 3] with the VASP input files, as these were taken from the pseudopotential databases distributed under licence as part of the code.
The Ce, O, P and H pseudopotentials used for the calculations were: Ce –“PAW_PBE Ce 23Dec2003”, O –“PAW_PBE O 08Apr2002”, P –“PAW_PBE P 17Jan2003” and H –“PAW_PBE H 15Jun2001”.

Available Data

The data is collected into one compressed archive“Data”, containing input files for each configuration calculation found in the paper.3.1 Sample input filesThis archive contains a minimal set of input files for the VASP calculations, consisting ofINCAR, KPOINTS and POSCAR_1files for the structural relaxationsand a the final structure -POSCAR.The POTCAR file may be reconstructed from the pseudopotential databases distributed with the code, “Ce –“PAW_PBE Ce 23Dec2003”, O –“PAW_PBE O 08Apr2002”, P –“PAW_PBE P 17Jan2003” and H –“PAW_PBE H 15Jun2001”.The file e0.txt is contains the E0 total energy of each configuration.The order of the nested folders represents the numbered configurations as explained in the supporting information associated with the main manuscript.

References
[1] G. Kresse and J. Hafner, “Ab initiomolecular dynamics for liquid metals”, Physical Review B47, 558(R) (1993)
[2] P. E. Blochl, “Projector augmented-wave method”, Physical Review B50, 17953 (1994)
[3] G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method”, Physical Review B59, 1758 (1999)