Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

Area of Science:

• Computational Chemistry
• Chemical Reaction Engineering

Background:

• Advances in computing and algorithms enable large-scale chemical reaction exploration.
• Automated exploration of chemical reaction mechanisms is crucial for various chemical applications.

Purpose of the Study:

• To present an open-source, extensible framework for exploring chemical reaction mechanisms using first-principles quantum mechanics.
• To facilitate diverse chemical problems including mechanism elucidation, reaction optimization, and microkinetic modeling.

Main Methods:

• Developed an extensible framework with specialized software modules, including the core module Chemoton.
• Introduced two novel algorithms for elementary-step searches based on Newton trajectories.

Main Results:

• Chemoton successfully explores reaction networks and recovers the vast majority of tested reactions.
• The framework demonstrates general applicability across diverse chemical systems and bonding patterns.

Conclusions:

• The presented framework provides a robust and versatile tool for automated chemical reaction exploration.
• The framework's first-principles approach ensures broad applicability, advancing chemical research and development.