The (not so) simple prediction of enantioselectivity – a pipeline for high-fidelity computations
Rubén Laplaza, Jan‐Grimo Sobez, Matthew D. Wodrich, Markus Reiher, Clémence Corminbœuf
Abstract
The computation of reaction selectivity represents an appealing complementary route to experimental studies and a powerful mean to refine catalyst design strategies.
Topics & Concepts
Simple (philosophy)ComputationPipeline (software)FidelityHigh fidelityComputer scienceAlgorithmComputational scienceEngineeringProgramming languageEpistemologyPhilosophyTelecommunicationsElectrical engineeringProtein Structure and DynamicsMachine Learning in Materials ScienceMolecular spectroscopy and chirality