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Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

Isotropic periodic sum (IPS) is a method to calculate long-range interactions based on the homogeneity of simulation systems. By using the isotropic periodic images of a local region to represent remote structures, long-range interactions become a function of the local conformation. This function is...

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Bibliografske podrobnosti
izdano v:J Chem Phys
Main Authors: Wu, Xiongwu, Pickard, Frank C., Brooks, Bernard R.
Format: Artigo
Jezik:Inglês
Izdano: AIP Publishing LLC 2016
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC5085978/
https://ncbi.nlm.nih.gov/pubmed/27802614
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4966019
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