Radicals in aqueous solution: assessment of density-corrected SCAN functional
Fabian Belleflamme, Jürg Hutter
Abstract
SCAN combined with the auxiliary density matrix method to improve electronic structure calculations, providing insights into the properties of solvated cationic molecular clusters. This work contributes to the advancement of self-interaction corrected electronic structure theory and offers a computational framework for modeling condensed phase systems with intricate correlation effects.
Topics & Concepts
Aqueous solutionRadicalDensity functional theoryChemistryComputational chemistryMaterials scienceAnalytical Chemistry (journal)Physical chemistryChromatographyOrganic chemistrySpectroscopy and Quantum Chemical StudiesElectron Spin Resonance StudiesPhotochemistry and Electron Transfer Studies