Epik: pKa and Protonation State Prediction through Machine Learning
Johnston, Ryne C, Yao, Kun, Kaplan, Zachary, Chelliah, Monica, Leswing, Karl, Seekins, Sean, Watts, Shawn, Calkins, David, Elk, Jackson Chief, Jerome, Steven V, Repasky, Matthew P, Shelley, John C
Published in Journal of chemical theory and computation (25.04.2023)
Published in Journal of chemical theory and computation (25.04.2023)
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Journal Article
Epik: pK a and Protonation State Prediction through Machine Learning
Johnston, Ryne C., Yao, Kun, Kaplan, Zachary, Chelliah, Monica, Leswing, Karl, Seekins, Sean, Watts, Shawn, Calkins, David, Chief Elk, Jackson, Jerome, Steven V., Repasky, Matthew P., Shelley, John C.
Published in Journal of chemical theory and computation (25.04.2023)
Published in Journal of chemical theory and computation (25.04.2023)
Get full text
Journal Article
Epik: p K a and Protonation State Prediction through Machine Learning
Johnston, Ryne C, Yao, Kun, Kaplan, Zachary, Chelliah, Monica, Leswing, Karl, Seekins, Sean, Watts, Shawn, Calkins, David, Chief Elk, Jackson, Jerome, Steven V, Repasky, Matthew P, Shelley, John C
Published in Journal of chemical theory and computation (25.04.2023)
Published in Journal of chemical theory and computation (25.04.2023)
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Journal Article
Ordered yttrium concentration effects on barium zirconate structure, proton binding sites and transition states
Gomez, Maria A., Kwan, Gillian, Zhu, Wanshu, Chelliah, Monica, Zuo, Xintong, Eshun, Audrey, Blackmer, Virginia, Huynh, Truc, Huynh, Mai
Published in Solid state ionics (01.06.2017)
Published in Solid state ionics (01.06.2017)
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Journal Article