pynta is an automated workflow code to enable the calculation of thermochemistry
and rate coefficients for reactions involving metallic surfaces.
The pynta code is designed to automatically characterize chemical reactions
relevant to heterogeneous catalysis. In particular, it spawns and processes a
large number of ab initio quantum chemistry calculations to study gas-phase
reactions on crystal facets. It is designed to run both on local clusters and
on petascale and upcoming exascale machines.
Pynta generates initial guesses for all gas phase species and adsorbates on the surface accounting for the symmetry of the surface. These guesses are then optimized and frequencies are calculated for the unique resulting geometries. Based on the provided reaction semi-atom mappings the adsorbate are placed on the surface and perturbed in many unique ways to generate transition state guesses, the best guesses are optimized and vibrational frequencies and IRCs are generated for unique successfully optimized transition states. This information can then be processed to generate thermochemistry and rate coefficients for the adsorbates and reactions that can be used in microkinetic models.
Pynta is designed to work with the workflow code Fireworks, which provides users with significant flexiblity in running Pynta.
Instructions on how to install and run Pynta are available in the documentation here.
Please cite our paper if you are using Pynta:
Matthew S. Johnson, Maciej Gierada, Eric D. Hermes, David H. Bross, Khachik Sargsyan, Habib N. Najm, and Judit Zádor Journal of Chemical Information and Modeling 2023 63 (16), 5153-5168 https://doi.org/10.1021/acs.jcim.3c00948
@article{Johnson2023,
author = {Johnson, Matthew S. and Gierada, Maciej and Hermes, Eric D. and Bross, David H. and Sargsyan, Khachik and Najm, Habib N. and Zádor, Judit},
title = {Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics},
journal = {Journal of Chemical Information and Modeling},
volume = {63},
number = {16},
pages = {5153-5168},
note = {doi: 10.1021/acs.jcim.3c00948},
ISSN = {1549-9596},
DOI = {10.1021/acs.jcim.3c00948},
url = {https://doi.org/10.1021/acs.jcim.3c00948},
year = {2023},
type = {Journal Article}
}
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