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"Importance of explicit smeared lone-pairs in anisotropic polarizable ..."

Lea El-Khoury et al. (2017)

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DOI: 10.1002/JCC.24830

access: closed

type: Journal Article

metadata version: 2022-10-02

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Lea El-Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika, Richard G. Maroun, Jean-Philip Piquemal, Nohad Gresh:
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. J. Comput. Chem. 38(22): 1897-1920 (2017)

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