The non-adiabatic nanoreactor: towards the automated discovery of photochemistry
Elisa Pieri, Dean Lahana, Alexander M. Chang, Cody R. Aldaz, Keiran C. Thompson, Todd J. Martı́nez
Abstract
conical intersections which mediate access to a variety of ground state stationary points. We elucidate the connections between conical intersection energy/topography and the resulting photoproduct distribution, which changes smoothly along seam space segments. The exploration is performed with minimal user input, and the protocol requires no previous knowledge of the photochemical behavior of a target molecule. We demonstrate that the nonadiabatic nanoreactor is a valuable tool for the automated exploration of photochemical reactions and their mechanisms.
Topics & Concepts
NanoreactorConical intersectionAdiabatic processIntersection (aeronautics)Conical surfacePhotochemistryChemistryComputer scienceNanotechnologyMaterials sciencePhysicsEngineeringAerospace engineeringMechanical engineeringThermodynamicsNanoparticleMachine Learning in Materials ScienceElectrochemical Analysis and ApplicationsComputational Drug Discovery Methods