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first principles modeling

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2 results in Keywords: first principles modeling

Inorganic Chemistry

Exploring The Anion Chemical Space: A Model of Electroelastic Material Ln2OF2-xClxH2 (Ln=Y,La,Gd) with High Mechanical Sensitivity and Remarkable Energy Harvesting

Evgenii Strugovshchikov, Aleksandr Pishtshev

Version 1 posted 16 September 2020

471

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Materials Science

Removal of Water-Soluble Inorganic Arsenicals with Phosphorene Oxide Nanoadsorbents: A First-Principles Study

Diego Cortes-Arriagada, Kerry Wrighton-Araneda

Version 2 posted 22 April 2021

315

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