Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control
Mengna Bai, Zhitao Feng, Jun Li, Dean J. Tantillo
Abstract
analysis of stationary points, intrinsic reaction coordinates, potential energy surface shapes and direct dynamics trajectories, all determined using quantum chemical methods.
Topics & Concepts
SelectivityMaxima and minimaChemistryChemical physicsComputational chemistryOrganic chemistryCatalysisMathematicsMathematical analysisMolecular Junctions and NanostructuresSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies