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pro vyhledávání: '"Eric C.-Y. Yuan"'
Autor:
Eric C.-Y. Yuan, Anup Kumar, Xingyi Guan, Eric D. Hermes, Andrew S. Rosen, Judit Zádor, Teresa Head-Gordon, Samuel M. Blau
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-9 (2024)
Abstract Identifying transition states—saddle points on the potential energy surface connecting reactant and product minima—is central to predicting kinetic barriers and understanding chemical reaction mechanisms. In this work, we train a fully d
Externí odkaz:
https://doaj.org/article/f4975b34f01c443e85ecb32c6c0675d8
