The entropic penalty for associative reactions and their physical treatment during routine computations
Jama Ariai, Urs Gellrich
Abstract
It is shown that computed Gibbs free energies generally overestimate the entropic penalty of associative reactions in the solution phase, and a correction scheme is proposed.
Topics & Concepts
Density functional theoryComputationAssociative propertyThermodynamicsEntropy (arrow of time)Statistical physicsChemistryMathematicsComputational chemistryPhysicsAlgorithmPure mathematicsComputational Drug Discovery MethodsMachine Learning in Materials ScienceSpectroscopy and Quantum Chemical Studies