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Updated: Nov 25, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Singlet-Triplet Excited-State Inversion in Heptazine and Related Molecules: Assessment of TD-DFT and ab initio

G Ricci1, E San-Fabián2, Y Olivier1

  • 1Unité de Chimie Physique Théorique et Structurale, & Laboratoire de Physique du Solid, Namur Institute of Structured Matter, Université de Namur, B-5000, Namur, Belgium.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|December 16, 2020
PubMed

Keywords:
ab initio calculationselectron correlation effectsexchange interactionheptazine derivativessinglet-triplet energy gap

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