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

• Tác giả: David Beljonne, Yoann Olivier, Gaetano Ricci, Juan Carlos Sancho-García, Danillo Valverde
• Ngôn ngữ: eng
• Ký hiệu phân loại: 011.384 *Audiobooks (Talking books)
• Thông tin xuất bản: United States : Journal of chemical theory and computation , 2025
• Bộ sưu tập: NCBI
• ID: 735002

Tóm tắt

Inverted singlet-triplet gap systems (INVEST) have emerged as an intriguing class of materials with potential applications as emitters in Organic Light Emitting Diodes (OLEDs). Indeed, this type of material exhibits a negative singlet-triplet energy gap (Δ