Publications by authors named "Marco Gibaldi"

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Identification of Metal-Organic Frameworks for near Practical Energy Limit CO Capture from Wet Flue Gases: An Integrated Atomistic and Process Simulation Screening of Experimental MOFs.
Ohmin Kwon, Marco Gibaldi, Kasturi Nagesh Pai, Arvind Rajendran, Tom K Woo

ACS Cent Sci· August 2025

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High Structural Error Rates in "Computation-Ready" MOF Databases Discovered by Checking Metal Oxidation States.
Andrew J White, Marco Gibaldi, Jake Burner, R Alex Mayo, Tom K Woo

J Am Chem Soc· May 2025

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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, Robert Alex Mayo

Chem Sci· February 2025

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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 K Woo

J Chem Inf Model· January 2025

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MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks.
Jun Luo, Omar Ben Said, Peigen Xie, Marco Gibaldi, Jake Burner

NPJ Comput Mater· September 2024

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Tunable Method for the Preparation of Layered Double Hydroxide Nanoparticles and Mesoporous Mixed Metal Oxide Electrocatalysts for the Oxygen Evolution Reaction.
Eduardo B Ferreira, Marco Gibaldi, Ryuki Okada, Yoshiyuki Kuroda, Shigenori Mitsushima

Langmuir· June 2023

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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

ACS Appl Mater Interfaces· September 2022

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