A simple topology-based model for predicting the activation barriers of reactive processes at 0 K
Leandro Ayarde‐Henríquez, Cristian Guerra, Mario Duque‐Noreña, Eduardo Chamorro
Abstract
A fundamental correlation exists between the barrier of reactive processes and the structural stability concept, which can be cast into a model for predicting energy threshold in reactions involving organic and organometallic compounds.
Topics & Concepts
Simple (philosophy)Topology (electrical circuits)Biological systemStability (learning theory)ChemistryMaterials scienceChemical physicsComputational chemistryStatistical physicsNanotechnologyComputer scienceMathematicsPhysicsMachine learningPhilosophyCombinatoricsEpistemologyBiologyComputational Drug Discovery MethodsFree Radicals and AntioxidantsMolecular spectroscopy and chirality