Bond order redefinition needed to reduce inherent noise in molecular dynamics simulations

Abstract In this work, we present the bond order redefinition needed to reduce the inherent noise in order to enhance the accuracy of molecular dynamics simulations. We propose defining the bond order as a fraction of energy distribution. It happens due to the character of the material in nature, wh...

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Autores principales: Ibnu Syuhada, Nikodemus Umbu Janga Hauwali, Ahmad Rosikhin, Euis Sustini, Fatimah Arofiati Noor, Toto Winata
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/ef4b0430231c4cb79ad1a8e2eb3688d7
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