That are out there

Code that Might be Useful to You

Mostly on simulating multi-scale surface science phenomena

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  1. A framework for scalable adsorbate-adsorbate interaction models Max J Hoffmann, Andrew Medford, Thomas Bligaard The Journal of Physical Chemistry C (2016, accepted) DOI |

  2. Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling Matera, Sebastian and Blomberg, Sara and Hoffmann, Max and Zetterberg, Johan and Gustafson, Johan and Lundgren, Edvin and Reuter, Karsten ACS Catalysis (2015) DOI | ArXiV

  3. CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends. Medford, Andrew J and Shi, Chuan and Hoffmann, Max J and Lausche, Adam C and Fitzgibbon, Sean R and Bligaard, Thomas and Nørskov, Jens K Catalysis Letters (2015) DOI |

  4. Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO Max Hoffmann, Matthias Scheffler, Karsten Reuter ACS Catalysis (2015/1/7) DOI | ArXiV

  5. CO Oxidation on Pd (100) Versus PdO (101)-( sqrt {5} times sqrt {5}) R27^{ circ}: First-Principles Kinetic Phase Diagrams and Bistability Conditions Max J Hoffmann, Karsten Reuter Topics in Catalysis (2014/2/1) DOI | ArXiV

  6. kmos: A lattice kinetic Monte Carlo framework Max J Hoffmann, Sebastian Matera, Karsten Reuter Computer Physics Communications (2014/7/31) DOI | ArXiV

  7. In situ X-ray photoelectron spectroscopy of model catalysts: At the edge of the gap S Blomberg, MJ Hoffmann, J Gustafson, NM Martin, VR Fernandes, A Borg, Z Liu, R Chang, S Matera, K Reuter, E Lundgren Physical Review Letters (2013/3/12) DOI | ArXiV