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Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions

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. Journal of Computational Chemistry, 38(22):1897-1920, 2017. [doi]

Authors

Lea El-Khoury

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Sehr Naseem-Khan

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Karolina Kwapien

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Zeina Hobaika

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Richard G. Maroun

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Jean-Philip Piquemal

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Nohad Gresh

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