Work

Can ΔSCF and ROKS DFT-Based Methods Predict the Inversion of the Singlet–Triplet Gap in Organic Molecules?

Year: 2025

Type: article

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.4c01600

Authors: Danillo Valverde, Gaetano Ricci, Juan Carlos Sancho-García, David Beljonne, Yoann Olivier

Institutions: University of Mons, University of Namur, Namur Institute of Structured Matter, University of Alicante

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: closed

Funders: Ministerio de Ciencia, Innovación y Universidades, Fonds De La Recherche Scientifique - FNRS, Fonds pour la Formation à la Recherche dans l’Industrie et dans l’Agriculture

Awards: G4386190359, G5094454740

OpenAlex ID: W4408077355

FWCI: 4.484

Cites: 72

Cited by: 12

Related to: 10