Elucidating the temperature and density dependence of silver chloride hydration numbers in high-temperature water vapor: A first-principles molecular simulation study von Messerly, Richard A., Yoon, Tae Jun, Jadrich, Ryan B., Currier, Robert P., Maerzke, Katie A.

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Predicting phosphorescence energies and inferring wavefunction localization with machine learning von Sifain, Andrew E, Lystrom, Levi, Messerly, Richard A, Smith, Justin S, Nebgen, Benjamin, Barros, Kipton, Tretiak, Sergei, Lubbers, Nicholas, Gifford, Brendan J

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Kinetic isotope effects for dissociative recombination of tritiated ketenyl ion (3HCCO+): A surface-hopping ab initio molecular dynamics study von Messerly, Richard A., Gifford, Brendan J., Holland, Troy M.

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Building a DFT+U machine learning interatomic potential for uranium dioxide von Stippell, Elizabeth Louise, Alzate-Vargas, Lorena Leidy, Subedi, Kashi Nath, Tutchton, Roxanne M'liss, Cooper, Michael William DOnald, Tretiak, Sergei, Gibson, Tammie Renee, Messerly, Richard Alma

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