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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| 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 |