Papers


  1. A Lattice Kinetic Monte Carlo Solver for First-principles Microkinetic Trend Studies.

    Hoffmann, Max J., and Thomas Bligaard Journal of Chemical Theory and Computation (2018) DOI: 10.1021/acs.jctc.7b00683 |

  2. Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments.

    De Wispelaere, Kristof, Juan S. Martínez-Espín, Max J. Hoffmann, Stian Svelle, Unni Olsbye, and Thomas Bligaard Catalysis Today (2018) DOI: 10.1016/j.cattod.2018.02.042 |

  3. 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 |

  4. 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 HTML

  5. 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 |

  6. 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 HTML

  7. 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 |

  8. 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:1501.01710 HTML

  9. 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 HTML

  10. 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 HTML

  11. 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 HTML