The Paraquinone + H2 → Hydroquinone Reaction: A Challenge for Diffusion Monte Carlo Calculations

Mauger, Nastasia; Jordan, Kenneth D.; Benali, Anouar

simulation QMCPack QMC

Organizations

MDF Open, Center for Predictive Simulation of Functional Materials

Year

2024

Source Name

quinone_qmc

Contacts

Benali Anouar (benali@anl.gov)

DOI

10.18126/13xf-0nxn View on Datacite

Get the Data

This data set contains input and outfiles for the simulations associated with the paper: "The Paraquinone + H2 → Hydroquinone Reaction: A Challenge for Diffusion Monte Carlo Calculations." N, Mauger A. Benali and K. D. Jordan