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Search Publications by Kathleen Schwarz

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Displaying 1 - 14 of 14

JDFTx: software for joint density-functional theory

Author(s)
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz, Deniz Gunceler, Akif Ozhabes, Tomas Arias
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first prin- ciples in physics, chemistry and

Formic Acid oxidation on platinum- a simple mechanistic study

Author(s)
Kathleen A. Schwarz, Ravishankar Sundararaman, Thomas P. Moffat, Thomas C. Allison
The oxidation of organic acids on noble metal sur-faces is of importance for industrial processes and of academic interest, but the basic reaction mechanisms