Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies

We have been developing a method for coarse-graining the low-frequency vibration modes of molecular assemblies, which affords a numerical representation of the down-sized stiffness matrix. In this study, we present an analytical representation of the stiffness matrix based on the elastic-body modeli...

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Veröffentlicht in:	Journal of computer chemistry, Japan Japan, 2022, Vol.21 (4), p.99-102, Article 2023-0006
Hauptverfasser:	HOUJOU, Hirohiko, NAKAJIMA, Hirota, OKAMURA, Shota, KIKUOKA, Ryutaro
Format:	Artikel
Sprache:	eng ; jpn
Schlagworte:	Assemblies Elastic bodies Granulation Hydrogen bonds Mathematical models Mechanical properties Parameters Representations Stiffness matrix Vibration mode
Online-Zugang:	Volltext
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