Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

Abstract

Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have already been gained, new algorithms and ever increasing computer hardware capabilities allow now for exploratory open-ended computational campaigns that bear the option for unexpected discoveries and the systematic approach toward uncharted territory of molecular transformations and dynamics. In this work, we discuss the current state of the art of such exploratory techniques.

24 pages, 6 figures

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• SCINE -- Software for Chemical Interaction Networks
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• Automated Microsolvation for Minimum Energy Path Construction in Solution
• Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
• Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
• Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations