2 papers
physics.chem-ph2026
Design Principles for Singlet Fission in Aza-BODIPY Dimers: Spacer-Controlled Electronic Structure and Energy Ordering
Sophiya Goyal, S. Rajagopala Reddy
In this work, we investigate the role of spacers in tuning singlet-fission (SF) activity in aza-BODIPY dimers using a diabatic electronic-structure framework. A series of nine spac…
physics.chem-ph2026
Regio-Connectivity and Torsional Angle Effects on Singlet Fission and SOCT-ISC in Aza-BODIPY Dimers
Sophiya Goyal, S. Rajagopala Reddy
Aza-BODIPY dimers represent promising molecular systems for efficient triplet-state generation through either intramolecular-singlet fission (iSF) or spin-orbit charge transfer int…