2 papers
physics.chem-ph2026
Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theory
Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran
The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST…
physics.chem-ph2024
Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency
Nhan Tri Tran, Lan Nguyen Tran
Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to…