Futher Citations

Specific features which are implemented in or accessible via Heron are described in their own papers. We kindly ask you to cite these papers when appropriate:

  • If you are applying SCINE Chemoton:
    J. P. Unsleber, S. A. Grimmel, M. Reiher, “Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks”, J. Chem. Theory Comput., 2022, 18, 5393.
  • If you are applying SCINE Pathfinder in your exploration or analysis:
    P. L. Türtscher, M. Reiher, “Pathfinder - Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach”, J. Chem. Inf. Model., 2023, 63, 147.
  • If you are applying kinetic modeling in your exploration or analysis:
    J. Proppe, M. Reiher, “Mechanism Deduction from Noisy Chemical Reaction Networks”, J. Chem. Theory Comput., 2019, 15, 357.
    M. Bensberg, M. Reiher, “Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application”, Isr. J. Chem., 2023, 63, 147.
  • If you are applying the Steering Wheel in your exploration:
    M. Steiner, M. Reiher, “A human-machine interface for automatic exploration of chemical reaction networks”, Nat. Commun., 2024, 15, 3680.
  • If you are construct hybrid models or run them in an interactive setting:
    K.-S. Csizi, M. Steiner, M. Reiher, “Nanoscale chemical reaction exploration with a quantum magnifying glass”, Nat. Commun., 2024, 15, 5320.
  • If you construct a system-focused atomistic model:
    C. Brunken, M. Reiher, “Self-parametrizing system-focused atomistic models”, J. Chem. Theory Comput., 2020, 16, 1646.
  • If you determine the QM region of your hybrid model automatically:
    C. Brunken, M. Reiher, “Automated construction of quantum–classical hybrid models”, J. Chem. Theory Comput., 2021, 17, 3797.
  • If you carry out calculations with ReaDuct:
    A. C. Vaucher, M. Reiher, “Minimum Energy Paths and Transition States by Curve Optimization”, J. Chem. Theory Comput., 2018, 14, 3091.
  • If you are applying interactive calculations in real-time:
    M. P. Haag, M. Reiher, “Real-Time Quantum Chemistry”, Int. J. Quantum Chem. 2013, 113, 8.
    M. P. Haag, M. Reiher, “Studying chemical reactivity in a virtual environment”, Faraday Discuss. 2014, 169, 89.
    M. P. Haag, A. C. Vaucher, M. Bosson, S. Redon, M. Reiher, “Interactive Chemical Reactivity Exploration”, ChemPhysChem, 2014, 15, 3301.