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Materials Chemistry

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Anna Kapeliukha

2 results in Authors: Anna Kapeliukha

Materials Chemistry

MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations

Marco Gibaldi, Anna Kapeliukha, Andrew White, Jun Luo, R. Alex Mayo, Jake Burner, Tom Woo

Version 1 posted 05 November 2024

125

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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

Marco Gibaldi, Anna Kapeliukha, Andrew White, Tom Woo

Version 1 posted 17 October 2024

86

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