Minimum Energy Paths and Transition States by Curve Optimization

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.