Reaction Paths and Reactivity

NEB Transition State Fukui function Reactivity descriptors

These examples focus on preparing reaction coordinates, running NEB or transition-state workflows, calculating reactivity descriptors, and automating common reactivity studies.

• Nudged Elastic Band (NEB) for gasphase reaction with DFTB
• Transition State: Initial guess from PESScan
• Automated Transition-State Workflow for a Diels-Alder Addition
• Reaction Discovery with ReaxFF
• Biphenyl DFTB Torsional PES Scan
• Claisen Rearrangement with GFN1-xTB
• Predicting Reactivity via Condensed Fukui Functions