AutoMeKin

AutoMeKin identifies reaction mechanisms, including intermediates and transition states, by exploring potential energy surfaces to automate discovery of chemical reaction pathways.

Key Features:

• Automated Reaction Discovery: Identifies intermediates and transition states from an input equilibrium structure through automated searches.
• Rare-Event Molecular Dynamics Simulations: Uses rare-event MD simulations to sample infrequent reactive events that lead to chemical transformations.
• Van der Waals Complexes Analysis: Extends the search algorithm to detect and analyze van der Waals complexes and their roles in reactivity.
• Bond-Order Time Series Analysis: Employs bond-order time series analysis as a basis for detecting bond-breaking and bond-forming events.
• Chemical Knowledge Integration: Incorporates existing chemical knowledge to refine and validate proposed mechanisms.
• Statistical Analysis of Reaction Networks: Provides statistical characterization of reaction networks to analyze connectivity and pathway significance.

Scientific Applications:

• Computational Reaction Mechanism Elucidation: Elucidates detailed reaction mechanisms in computational chemistry studies by locating intermediates and transition states.
• Analysis of Systems with van der Waals Interactions: Applies to molecular systems where van der Waals complexes influence reaction pathways.
• Reaction Network and Kinetics Characterization: Enables statistical and mechanistic analysis of complex reaction networks to support kinetic interpretation.

Methodology:

Integrates rare-event molecular dynamics simulations with advanced search algorithms, including bond-order time series analysis, to explore potential energy surfaces and identify intermediates and transition states.