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Category: Materials Chemistry

Alarming structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method

, Authors: Andrew White, Marco Gibaldi, Jake Burner, R. Alex Mayo, Tom Woo

Version 1 posted 10 October 2024

366

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Category: Theoretical and Computational Chemistry

Incorporation of ligand charge and metal oxidation state considerations into the computational solvent removal and activation of experimental crystal structures preceding molecular simulation

, Authors: Marco Gibaldi, Anna Kapeliukha, Andrew White, Tom Woo

Version 1 posted 17 October 2024

86

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ISSN 2573-2293 (Online) ChemRxiv Archive

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