Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture von Fernandez, Michael, Boyd, Peter G, Daff, Thomas D, Aghaji, Mohammad Zein, Woo, Tom K

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Phosphonate Monoesters as Carboxylate-like Linkers for Metal Organic Frameworks von Iremonger, Simon S, Liang, Junmei, Vaidhyanathan, Ramanathan, Martens, Isaac, Shimizu, George K. H, Daff, Thomas, D, Aghaji, Mohammad Zein, Yeganegi, Saeid, Woo, Tom K

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Evaluation of carbon nanoscroll materials for post-combustion CO2 capture von Daff, Thomas D., Collins, Sean P., Dureckova, Hana, Perim, Eric, Skaf, Munir S., Galvão, Douglas S., Woo, Tom K.

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Characterization of Zn-Containing Metal-Organic Frameworks by Solid-State 67Zn NMR Spectroscopy and Computational Modeling von Sutrisno, Andre, Terskikh, Victor V., Shi, Qi, Song, Zhengwei, Dong, Jinxiang, Ding, San Yuan, Wang, Wei, Provost, Bianca R., Daff, Thomas D., Woo, Tom K., Huang, Yining

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Data-driven design of metal–organic frameworks for wet flue gas CO2 capture von Boyd, Peter G., Chidambaram, Arunraj, García-Díez, Enrique, Ireland, Christopher P., Daff, Thomas D., Bounds, Richard, Gładysiak, Andrzej, Schouwink, Pascal, Moosavi, Seyed Mohamad, Maroto-Valer, M. Mercedes, Reimer, Jeffrey A., Navarro, Jorge A. R., Woo, Tom K., Garcia, Susana, Stylianou, Kyriakos C., Smit, Berend

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Ab Initio Molecular Dynamics Simulations of the Cooperative Adsorption of Hydrazine and Water on Copper Surfaces: Implications for Shape Control of Nanoparticles von Daff, Thomas D, de Leeuw, Nora H

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Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption von Kadantsev, Eugene S, Boyd, Peter G, Daff, Thomas D, Woo, Tom K

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

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Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage von Collins, Sean P, Perim, E, Daff, Thomas D, Skaf, Munir S, Galvão, Douglas S, Woo, Tom K

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A single-ligand ultra-microporous MOF for precombustion CO2 capture and hydrogen purification von Nandi, Shyamapada, De Luna, Phil, Daff, Thomas D, Rother, Jens, Liu, Ming, Buchanan, William, Hawari, Ayman I, Woo, Tom K, Vaidhyanathan, Ramanathan

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A density functional theory investigation of the molecular and dissociative adsorption of hydrazine on defective copper surfaces von Daff, Thomas D., de Leeuw, Nora H.

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Density Functional Theory Calculations of the Interaction of Hydrazine with Low-Index Copper Surfaces von Daff, Thomas D, Costa, Dominique, Lisiecki, Isabelle, de Leeuw, Nora H

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Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles von Daff, Thomas D., Saadoune, Iman, Lisiecki, Isabelle, de Leeuw, Nora H.

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Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron von Dragoni, Daniele, Daff, Thomas D., Csányi, Gábor, Marzari, Nicola

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Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO2 Working Capacity and CO2/CH4 Selectivity for Methane Purification von Aghaji, Mohammad Zein, Fernandez, Michael, Boyd, Peter G., Daff, Thomas D., Woo, Tom K.

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Data-driven design of metal-organic frameworks for wet flue gas CO.sub.2 capture von Boyd, Peter G, Chidambaram, Arunraj, García-Díez, Enrique, Ireland, Christopher P, Daff, Thomas D, Bounds, Richard, Gladysiak, Andrzej

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Quantitative Structure–Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO 2 Working Capacity and CO 2 /CH 4 Selectivity for Methane Purificat... von Aghaji, Mohammad Zein, Fernandez, Michael, Boyd, Peter G., Daff, Thomas D., Woo, Tom K.

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Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO sub(2) Working Capacity and CO sub(2)/CH sub(4) Selectivity for Met... von Aghaji, Mohammad Zein, Fernandez, Michael, Boyd, Peter G, Daff, Thomas D, Woo, Tom K

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Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO 2 Capture von Fernandez, Michael, Boyd, Peter G., Daff, Thomas D., Aghaji, Mohammad Zein, Woo, Tom K.

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Characterization of Zn‐Containing Metal–Organic Frameworks by Solid‐State 67 Zn NMR Spectroscopy and Computational Modeling von Sutrisno, Andre, Terskikh, Victor V., Shi, Qi, Song, Zhengwei, Dong, Jinxiang, Ding, San Yuan, Wang, Wei, Provost, Bianca R., Daff, Thomas D., Woo, Tom K., Huang, Yining

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