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5 results in Authors: Marco Gibaldi

Theoretical and Computational Chemistry

The HEALED SBU library of chemically realistic building blocks for construction of hypothetical metal-organic frameworks

Marco Gibaldi, Ohmin Kwon, Andrew White, Jake Burner, Tom K. Woo

Version 1 posted 23 June 2022

413

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Materials Chemistry

ARC-MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning

Jake Burner, Jun Luo, Andrew White, Adam Mirmiran, Ohmin Kwon, Peter G. Boyd, Stephen Maley, Marco Gibaldi, Scott Simrod, Victoria Ogden, Tom K. Woo

Version 1 posted 01 August 2022

1,743

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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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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

390

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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

125

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