Challenge to Reconcile Experimental Micellar Properties of the CnEm Nonionic Surfactant Family
Swope, William C, Johnston, Michael A, Duff, Andrew Ian, McDonagh, James L, Anderson, Richard L, Alva, Gabriela, Tek, Andy T, Maschino, Alexander P
Published in The journal of physical chemistry. B (21.02.2019)
Published in The journal of physical chemistry. B (21.02.2019)
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Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models
Conn, Jonathan G. M., Carter, James W., Conn, Justin J. A., Subramanian, Vigneshwari, Baxter, Andrew, Engkvist, Ola, Llinas, Antonio, Ratkova, Ekaterina L., Pickett, Stephen D., McDonagh, James L., Palmer, David S.
Published in Journal of chemical information and modeling (27.02.2023)
Published in Journal of chemical information and modeling (27.02.2023)
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Journal Article
Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
McDonagh, James L, Nath, Neetika, De Ferrari, Luna, van Mourik, Tanja, Mitchell, John B. O
Published in Journal of chemical information and modeling (24.03.2014)
Published in Journal of chemical information and modeling (24.03.2014)
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Quantifying Electron Correlation of the Chemical Bond
McDonagh, James L, Silva, Arnaldo F, Vincent, Mark A, Popelier, Paul L. A
Published in The journal of physical chemistry letters (04.05.2017)
Published in The journal of physical chemistry letters (04.05.2017)
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Journal Article
What can digitisation do for formulated product innovation and development?
McDonagh, James L, Swope, William C, Anderson, Richard L, Johnston, Michael A, Bray, David J
Published in Polymer international (01.03.2021)
Published in Polymer international (01.03.2021)
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Journal Article
Are the Sublimation Thermodynamics of Organic Molecules Predictable?
McDonagh, James L, Palmer, David S, Mourik, Tanja van, Mitchell, John B. O
Published in Journal of chemical information and modeling (28.11.2016)
Published in Journal of chemical information and modeling (28.11.2016)
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The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters
Silva, Arnaldo F., Vincent, Mark A., McDonagh, James L., Popelier, Paul L. A.
Published in Chemphyschem (06.12.2017)
Published in Chemphyschem (06.12.2017)
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Journal Article
Enzyme informatics
Alderson, Rosanna G, De Ferrari, Luna, Mavridis, Lazaros, McDonagh, James L, Mitchell, John B O, Nath, Neetika
Published in Current topics in medicinal chemistry (01.09.2012)
Published in Current topics in medicinal chemistry (01.09.2012)
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MDLab: AI frameworks for carbon capture and battery materials
Elmegreen, Bruce, Hamann, Hendrik F., Wunsch, Benjamin, Van Kessel, Theodore, Luan, Binquan, Elengikal, Tonia, Steiner, Mathias, Neumann Barros Ferreira, Rodrigo, Ohta, Ricardo Luis, Oliveira, Felipe Lopes, McDonagh, James L., O’Conchuir, Breanndan, Zavitsanou, Stamatia, Harrison, Alexander, Cipcigan, Flaviu, de Mel, Geeth, La, Young-Hye, Sharma, Vidushi, Zubarev, Dmitry Yu
Published in Frontiers in environmental science (28.08.2023)
Published in Frontiers in environmental science (28.08.2023)
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Journal Article
Cultural Change: Implementation of a Recovery Program in a Veterans Health Administration Medical Center Inpatient Unit
McDonagh, James G, Haren, William Blake, Valvano, Mary, Grubaugh, Anouk L, Wainwright, Frank C, Rhue, Colette H, Pelic, Christine M, Pelic, Christopher G, Koval, Renee, York, Janet A
Published in Journal of the American Psychiatric Nurses Association (01.05.2019)
Published in Journal of the American Psychiatric Nurses Association (01.05.2019)
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