This repository contains scripts and computational data used in the preparation of the following article:
In Situ Analysis of Gas Dependent Redistribution Kinetics in Bimetallic Au-Pd Nanoparticles, Marta Perxés Perich, Christopher R. O’Connor, Koen M. Draijer, Nienke L. Visser, Nongnuch Artrith, Christian Reece, Petra E. de Jongh, and Jessi E.S. van der Hoeven* (preprint 2024: https://doi.org/10.26434/chemrxiv-2024-5hr67).
Please cite this reference if you make use of any parts of the source code or the density-functional theory (DFT) database.
All raw data (DFT input and output files) can be obtained from the Materials Cloud repository at https://doi.org/XXX (2024)
Contact: Koen M. Draijer (k.m.draijer@uu.nl) or Nong Artrith (n.artrith@uu.nl)