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Mostly on simulating multi-scale surface science phenomena

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  1. Bottom Up Design of a Novel CuRu Nanoparticulate Catalyst for Low Temperature Ammonia Oxidationo

    Debasish Chakraborty, Christian Damsgaard, Hugo Silva, Christian Conradsen, Hudson Carvalho, Benjamin Mutz, Thomas Bligaard, Max Hoffmann, Felix Studt, Ib Chorkendorff, Jakob Lind Olsen Angewandte Chemie International Edition (2017) DOI: 10.1002/anie.201703468 |

  2. A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis

    Max J. Hoffmann, Felix Engelmann, Sebastian Matera The Journal of Chemical Physics (2017) DOI: 10.1063/1.4974261 | ArXiv:1611.07554

  3. A framework for scalable adsorbate-adsorbate interaction models

    Max J Hoffmann, Andrew Medford, Thomas Bligaard The Journal of Physical Chemistry C (2016) DOI: 10.1021/acs.jpcc.6b03375 |

  4. 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: 10.1021/acscatal.5b00858 | ArXiv:1506.05542

  5. 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: 10.1007/s10562-015-1495-6 |

  6. 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) DOI: 10.1021/cs501352t | ArXiv:1501.0171

  7. 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) DOI: 10.1007/s11244-013-0172-5 | ArXiv:1301.3285

  8. kmos: A lattice kinetic Monte Carlo framework

    Max J Hoffmann, Sebastian Matera, Karsten Reuter Computer Physics Communications (2014) DOI: 10.1016/j.cpc.2014.04.003 | ArXiv:1401.5278

  9. 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) DOI: 10.1103/PhysRevLett.110.117601 | ArXiv:1302.1388