Publications by authors named "Tom Woo"

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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, Tom K Woo

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, Tom K Woo

NPJ Comput Mater· September 2024

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The Challenge of Water Competition in Physical Adsorption of CO by Porous Solids for Carbon Capture Applications - A Short Perspective.
Arvind Rajendran, George K H Shimizu, Tom K Woo

Adv Mater· March 2024

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Hydrogen Adsorption in Ultramicroporous Metal-Organic Frameworks Featuring Silent Open Metal Sites.
Nan Chieh Chiu, Dalton Compton, Andrzej Gładysiak, Scott Simrod, Konstantin Khivantsev, Tom K Woo

ACS Appl Mater Interfaces· November 2023

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Molecular dynamics simulations of interfacial structure, dynamics, and interfacial tension of tetrabutylammonium bromide aqueous solution in the presence of methane and carbon dioxide.
Parisa Naeiji, Tom K Woo, Ryo Ohmura, Saman Alavi

J Chem Phys· October 2022

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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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An Ultra-Microporous Metal-Organic Framework with Exceptional Xe Capacity.
Debanjan Chakraborty, Shyamapada Nandi, Rahul Maity, Radha Kishan Motkuri, Kee Sung Han, Tom K Woo

Chemistry· October 2020

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Molecular dynamics simulations of interfacial properties of the CO-water and CO-CH-water systems.
Parisa Naeiji, Tom K Woo, Saman Alavi, Ryo Ohmura

J Chem Phys· July 2020

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Prediction of MOF Performance in Vacuum Swing Adsorption Systems for Postcombustion CO Capture Based on Integrated Molecular Simulations, Process Optimizations, and Machine Learning Models.
Thomas D Burns, Kasturi Nagesh Pai, Sai Gokul Subraveti, Sean P Collins, Mykhaylo Krykunov, Tom K Woo

Environ Sci Technol· April 2020

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Data-driven design of metal-organic frameworks for wet flue gas CO capture.
Peter G Boyd, Arunraj Chidambaram, Enrique García-Díez, Christopher P Ireland, Thomas D Daff, Tom K Woo

Nature· December 2019

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Interfacial properties of hydrocarbon/water systems predicted by molecular dynamic simulations.
Parisa Naeiji, Tom K Woo, Saman Alavi, Farshad Varaminian, Ryo Ohmura

J Chem Phys· March 2019

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Design Strategy for the Controlled Generation of Cationic Frameworks and Ensuing Anion-Exchange Capabilities.
Gabriel Brunet, Koen Robeyns, Racheal P S Huynh, Jian-Bin Lin, Sean P Collins, Tom K Woo

ACS Appl Mater Interfaces· January 2019

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3D porous metal-organic framework for selective adsorption of methane over dinitrogen under ambient pressure.
Charlie E Kivi, Benjamin S Gelfand, Hana Dureckova, Ha T K Ho, Cindy Ma, Tom K Woo

Chem Commun (Camb)· December 2018

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Bond Type Restricted Property Weighted Radial Distribution Functions for Accurate Machine Learning Prediction of Atomization Energies.
Mykhaylo Krykunov, Tom K Woo

J Chem Theory Comput· October 2018

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The utility of polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS) in surface and in situ studies: new data processing and presentation approach.
Evans A Monyoncho, Vlad Zamlynny, Tom K Woo, Elena A Baranova

Analyst· May 2018

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The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates.
Hana Dureckova, Tom K Woo, Konstantin A Udachin, John A Ripmeester, Saman Alavi

Faraday Discuss· October 2017

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A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net Charge.
Mykhaylo Krykunov, Christopher Demone, Jason W-H Lo, Tom K Woo

J Chem Theory Comput· June 2017

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Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework.
Gabriel Brunet, Damir A Safin, Mohammad Z Aghaji, Koen Robeyns, Ilia Korobkov, Tom K Woo

Chem Sci· April 2017

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Ultralow Parasitic Energy for Postcombustion CO Capture Realized in a Nickel Isonicotinate Metal-Organic Framework with Excellent Moisture Stability.
Shyamapada Nandi, Sean Collins, Debanjan Chakraborty, Debasis Banerjee, Praveen K Thallapally, Tom K Woo

J Am Chem Soc· February 2017

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Materials design by evolutionary optimization of functional groups in metal-organic frameworks.
Sean P Collins, Thomas D Daff, Sarah S Piotrkowski, Tom K Woo

Sci Adv· November 2016

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QSAR Accelerated Discovery of Potent Ice Recrystallization Inhibitors.
Jennie G Briard, Michael Fernandez, Phil De Luna, Tom K Woo, Robert N Ben

Sci Rep· May 2016

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