Comprehensive exploration of graphically defined reaction spaces
Qiyuan Zhao, Sai Mahit Vaddadi, Michael Woulfe, Lawal A. Ogunfowora, Sanjay S. Garimella, Olexandr Isayev, Brett M. Savoie
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Abstract Existing reaction transition state (TS) databases are comparatively small and lack chemical diversity.
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Cite This Paper
@article{Zhao2023comprehensive,
author = {Zhao, Qiyuan and Vaddadi, Sai Mahit and Woulfe, Michael and Ogunfowora, Lawal A. and Garimella, Sanjay S. and Isayev, Olexandr and Savoie, Brett M.},
title = {Comprehensive exploration of graphically defined reaction spaces},
year = {2023},
journal = {Sci. Data},
volume = {10},
pages = {145},
doi = {10.1038/s41597-023-02043-z},
keywords = {reaction spaces, data science, activation energy, heat of reaction, reactant and product geometries, frequencies, 032 reactions},
researchAreas = {reactions-reactivity},
highlight = {Abstract Existing reaction transition state (TS) databases are comparatively small and lack chemical diversity.}
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