Minimum Energy Paths and Transition States by Curve Optimization

Abstract

Transition states and minimum energy paths are essential to understand and predict chemical reactivity. Double-ended methods represent a standard approach for their determination. We introduce a new double-ended method that optimizes reaction paths described by curves. Unlike other methods, our approach optimizes the curve parameters rather than distinct structures along the path. With molecular paths represented as continuous curves, the optimization can benefit from the advantages of an integral-based formulation. We call this approach ReaDuct and demonstrate its applicability for molecular paths parametrized by B-spline curves.

arXiv comment17 pages, 3 figures, 3 tables

References in corpus (10)

• String Method for the Study of Rare Events
• Improved initial guess for minimum energy path calculations
• A Doubly Nudged Elastic Band Method for Finding Transition States
• Heuristics-Guided Exploration of Reaction Mechanisms
• Context-Driven Exploration of Complex Chemical Reaction Networks
• Interactive Chemical Reactivity Exploration
• Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
• Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
• Integrated Reaction Path Processing from Sampled Structure Sequences
• Mode-Tracking Based Stationary-Point Optimization

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• Solvation Free Energies in Subsystem Density Functional Theory
• Corresponding Active Orbital Spaces along Chemical Reaction Paths
• Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application
• SCINE -- Software for Chemical Interaction Networks
• Integrated Reaction Path Processing from Sampled Structure Sequences
• Uncertainty-aware First-principles Exploration of Chemical Reaction Networks
• Automated Microsolvation for Minimum Energy Path Construction in Solution
• Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
• Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations
• Ultra-fast Spectroscopy for High-Throughput and Interactive Quantum Chemistry
• Implicit Neural Representations for Chemical Reaction Paths
• Automated Exploration of Radical-Molecule Chemistry: The Case of Oxirane + CH in the ISM