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Conceptual Density Functional Theory

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4 results in Keywords: Conceptual Density Functional Theory

Theoretical and Computational Chemistry

Can we predict ambident regioselectivity using the chemical hardness?

Ramon Miranda-Quintana, Alberto Vela, Frank De Proft, Jose L Gazquez

Version 1 posted 27 February 2023

259

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Theoretical and Computational Chemistry

Teaching a Neural Network to Attach and Detach Electrons from Molecules

Roman Zubatyuk, Justin Smith, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev

Version 2 posted 12 April 2021

1,639

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3

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Theoretical and Computational Chemistry

Conceptual Density Functional Theory for Temporary Anions Stabilized by Scaled Nuclear Charges

Charlotte Titeca, Frank De Proft, Thomas-Christian Jagau

Version 1 posted 11 October 2022

116

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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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