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

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, which tries...

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Detalles Bibliográficos
Autores principales: Syuhada, Ibnu, Hauwali, Nikodemus Umbu Janga, Rosikhin, Ahmad, Sustini, Euis, Noor, Fatimah Arofiati, Winata, Toto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7878785/
https://www.ncbi.nlm.nih.gov/pubmed/33574347
http://dx.doi.org/10.1038/s41598-020-80217-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7878785/
https://www.ncbi.nlm.nih.gov/pubmed/33574347
http://dx.doi.org/10.1038/s41598-020-80217-0

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