Although ionic reactions comprise a major component of industrially relevant reactions, the prediction of their rate coefficients remains a challenge. Furthermore, existing ab initio kinetic modeling methods are primarily suited for gas-phase conformers and can be computationally expensive. In this work, we highlight a...
Jonathan W. Zheng, Sayandeep Biswas, Kariana Moreno Sader et al.· Journal of Physical Chemistr...· 0 citations
High-fidelity quantum chemical (QM) data sets that jointly resolve reaction thermochemistry, kinetics, and solvation at scale remain scarce, especially for radical chemistry. We introduce QuantumPioneer, an open-access reaction-centered QM database and workflow for small organic molecules, focused on peroxyl-mediated h...
Haoyang Wu, Jonathan W. Zheng, Hao‐Wei Pang et al.· Journal of the American Chem...· 2 citations
This work presents a model validation framework consisting of five recommendations that would enable the community to move beyond aggregate metrics toward understanding where and why molecular property prediction models fail, and connects evaluation choices to real-world applications and case studies encountered in pha...
Srijit Seal, Akshat Shirish Zalte, David Alencar Araripe et al.· bioRxiv· 0 citations
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