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Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Charlotte H Müller1, Miguel Steiner1, Jan P Unsleber1
1Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
The Journal of Physical Chemistry. A
|October 3, 2024
Summary
Heron is a new graphical user interface for managing complex quantum chemical calculations. It enables intuitive human-machine interaction for exploring molecular structure and reactivity in chemical reaction networks.
Area of Science:
- Computational Chemistry
- Chemical Informatics
Background:
- Automated and high-throughput quantum chemical investigations generate complex data.
- Efficient interaction and control are needed for virtual experiments.
Purpose of the Study:
- Introduce Heron, a graphical user interface (GUI) for human-machine interaction in quantum chemical exploration.
- Facilitate advanced interactions with molecular structure and reactivity studies.
Main Methods:
- Developed Heron GUI for interactive and automated chemical reaction explorations.
- Integrated standard electronic structure modules, haptic force feedback, and microkinetic modeling.
- Included automated data refinement with correlated calculations and complete active space calculations.
Main Results:
- Heron provides access to advanced workflows for exploring vast chemical reaction networks.
- Demonstrated interoperability of modules for complex computational chemistry tasks.
- Enabled low-entrance-barrier access to advanced modeling techniques.
Conclusions:
- Heron enhances human-machine interaction for quantum chemical exploration campaigns.
- Facilitates efficient analysis of complex chemical reaction networks.
- Promotes routine use of advanced computational chemistry methods.
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