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Dr. Jens S. Hummelshøj, Dr. Frank Abild-Pedersen, Dr. Felix Studt, Dr. Thomas Bligaard and Prof. Jens K. Nørskov CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis Angewandte Chemie International Edition 51

Article first published online: 12 DEC 2011 | DOI: 10.1002/anie.201107947

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A rich source: Calculated reaction and activation energies for elementary coupling reactions occurring on metal surfaces can be found by using a web application. This tool provides access to data for reactions of molecules with up to three C, N, or O atoms on a number of different transition-metal surfaces. The underlying dataset is generated from a consistent set of DFT calculations and extrapolations based on linear scaling relations.

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