Neural network reactive force field for C, H, N, and O systems

Abstract Reactive force fields have enabled an atomic level description of a wide range of phenomena, from chemistry at extreme conditions to the operation of electrochemical devices and catalysis. While significant insight and semi-quantitative understanding have been drawn from such work, the accu...

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Autores principales: Pilsun Yoo, Michael Sakano, Saaketh Desai, Md Mahbubul Islam, Peilin Liao, Alejandro Strachan
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/29cd9e0fc0e54e598944fa305adc4586
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