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Accurately Predicting Barrier Heights for Radical Reactions in Solution using Deep Graph Networks

Submitted on

Sun, 2025-11-02 18:10

Title

Accurately Predicting Barrier Heights for Radical Reactions in Solution using Deep Graph Networks

Publication Type

Journal Article

Year of Publication

2024

Authors List

Kevin A. Spiekermann, Xiaorui Dong, Angiras Menon, William H. Green, Mark Pfeifle, Frederick Sandfort, Oliver Welz, Maike Bergeler

Authors

Journal

Journal of Physical Chemistry A

Volume

128

Issue

39

Pages

8384-8403

Keywords

doi

http://doi.org/10.1021/acs.jpca.4c04121

URL

Short Title

Journal of Physical Chemistry A