Tom K. Woo

University of Ottawa — Canada

Chemistry · Physical Sciences

58h-index13.6kcitations244works6.02yr avg
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Research Topics

Metal-Organic Frameworks: Synthesis and Applications(61), X-ray Diffraction in Crystallography(46), Machine Learning in Materials Science(34), Advanced Chemical Physics Studies(33), Organometallic Complex Synthesis and Catalysis(33)

Publications244 total

How well do conventional atomistic simulations predict adsorption binding sites in metal organic frameworks compared to experiment?
2026Open Access
High-Throughput Screening of Experimental Metal–organic Frameworks for High Water Content Syngas Hydrogen Purification under Pressure Swing Adsorption Conditions
ACS Applied Materials & Interfaces·2026
Rapid prediction of adsorbate probability distributions in metal-organic frameworks using graph neural networks
2025Open Access
Identification of Metal–Organic Frameworks for near Practical Energy Limit CO <sub>2</sub> Capture from Wet Flue Gases: An Integrated Atomistic and Process Simulation Screening of Experimental MOFs
ACS Central Science·2025· 4 citedOpen Access
High Structural Error Rates in “Computation-Ready” MOF Databases Discovered by Checking Metal Oxidation States
Journal of the American Chemical Society·2025· 24 cited
Identification of metal-organic frameworks for near practical energy limit CO2 capture from wet flue gases: an integrated atomistic and process simulation screening of experimental MOFs
2025· 1 citedOpen Access
Generalizable classification of crystal structure error types using graph attention networks
Journal of Materials Chemistry A·2025Open Access
MOSAEC-DB: a comprehensive database of experimental metal–organic frameworks with verified chemical accuracy suitable for molecular simulations
Chemical Science·2025· 26 citedOpen Access
Incorporation of Ligand Charge and Metal Oxidation State Considerations into the Computational Solvent Removal and Activation of Experimental Crystal Structures Preceding Molecular Simulation
Journal of Chemical Information and Modeling·2024· 2 cited
MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations
2024Open Access
Incorporation of ligand charge and metal oxidation state considerations into the computational solvent removal and activation of experimental crystal structures preceding molecular simulation
2024· 1 citedOpen Access
Alarming structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method
2024· 7 citedOpen Access
ab initio REPEAT Charge MOF Database (ARC-MOF)
Zenodo (CERN European Organization for Nuclear Research)·2024Open Access
MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks
npj Computational Materials·2024· 19 citedOpen Access
Hydrogen Adsorption in Ultramicroporous Metal–Organic Frameworks Featuring Silent Open Metal Sites
ACS Applied Materials & Interfaces·2023· 7 citedOpen Access
The Challenge of Water Competition in Physical Adsorption of CO<sub>2</sub> by Porous Solids for Carbon Capture Applications – A Short Perspective
Advanced Materials·2023· 65 citedOpen Access
Study of the Effect of Tetrabutylammonium Halide Aqueous Solutions on the Gas Storage of Methane and Carbon Dioxide
Energies·2023· 1 citedOpen Access
Hydrogen Adsorption in Ultramicroporous Metal-organic Frameworks Possessing Silent Open Metal Sites
2023Open Access
ARC–MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning
Chemistry of Materials·2023· 114 cited
Molecular dynamics simulations of interfacial structure, dynamics, and interfacial tension of tetrabutylammonium bromide aqueous solution in the presence of methane and carbon dioxide
The Journal of Chemical Physics·2022· 10 cited
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Frequent Co-authors

Tom Ziegler(12), Peter G. Boyd(9), Thomas D. Daff(8), Ramanathan Vaidhyanathan(7), Saman Alavi(6), Sean P. Collins(5), Peter Margl(5), Mohammad Zein Aghaji(5), S.S. Iremonger(4), George K. H. Shimizu(4), Michael Fernández(4), Jake Burner(3), Zongxian Yang(3), Kersti Hermansson(3), Peter E. Blöchl(3), Mykhaylo Krykunov(3), John C. W. Lohrenz(3), Shyamapada Nandi(3), Liangyou Fan(3), Federico Zahariev(3)