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R. Alex Mayo

3 results in Authors: R. Alex Mayo

Physical Chemistry

Accurate and Efficient Polymorph Energy Ranking with XDM-corrected hybrid DFT

Alastair Price, R. Alex Mayo, Alberto Otero de la Roza, Erin Johnson

Version 1 posted 20 October 2022

321

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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

449

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Materials Chemistry

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

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

Version 1 posted 10 October 2024

750

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1

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