Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation von Nandy, Aditya, Adamji, Husain, Kastner, David W., Vennelakanti, Vyshnavi, Nazemi, Azadeh, Liu, Mingjie, Kulik, Heather J.

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Large-scale comparison of Fe and Ru polyolefin C–H activation catalysts von Adamji, Husain, Kevlishvili, Ilia, Nandy, Aditya, Román-Leshkov, Yuriy, Kulik, Heather J.

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Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis von Duan, Chenru, Nandy, Aditya, Adamji, Husain, Roman-Leshkov, Yuriy, Kulik, Heather J.

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Computational Discovery of Stable Metal–Organic Frameworks for Methane-to-Methanol Catalysis von Adamji, Husain, Nandy, Aditya, Kevlishvili, Ilia, Román-Leshkov, Yuriy, Kulik, Heather J.

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Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes von Kevlishvili, Ilia, St. Michel, Roland G., Garrison, Aaron G., Toney, Jacob W., Adamji, Husain, Jia, Haojun, Román-Leshkov, Yuriy, Kulik, Heather J.

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Density functional theory analysis of the effect of structural configurations on the stability of GaAsBi compounds von Adamji, Husain, Stevens, Margaret, Grossklaus, Kevin, Vandervelde, Thomas E., Deshlahra, Prashant

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Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes von Kevlishvili, Ilia, St Michel, Roland G, Garrison, Aaron G, Toney, Jacob W, Adamji, Husain, Jia, Haojun, Román-Leshkov, Yuriy, Kulik, Heather J

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Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis von Duan, Chenru, Nandy, Aditya, Adamji, Husain, Roman-Leshkov, Yuriy, Kulik, Heather J

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Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes von Kevlishvili, Ilia, St. Michel, Roland, Garrison, Aaron, Toney, Jacob, Adamji, Husain, Jia, Haojun, Kulik, Heather

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Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts von Husain, Adamji, Ilia, Kevlishvili, Aditya, Nandy, Yuriy, Roman-Leshkov, Heather, Kulik

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Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme von Kastner, David W., Reinhardt, Clorice R., Adamji, Husain, Manetsch, Melissa T., Román-Leshkov, Yuriy, Kulik, Heather J.

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Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis von Duan, Chenru, Nandy, Aditya, Husain Adamji, Roman-Leshkov, Yuriy, Kulik, Heather J

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Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis von Duan, Chenru, Nandy, Aditya, Adamji, Husain, Roman-Leshkov, Yuriy, Kulik, Heather J.

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