3 papers
physics.chem-ph2025
Insights into Symmetry and Substitution Patterns Governing Singlet-Triplet Energy Gap in the Chemical Space of Azaphenalenes
Atreyee Majumdar, Raghunathan Ramakrishnan
Molecules that violate Hund's rule by exhibiting an inverted singlet-triplet gap (STG), where the first excited singlet (S) lies below the triplet (T), are rare but hold gr…
physics.chem-ph2025
Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms
Atreyee Majumdar, Surajit Das, Raghunathan Ramakrishnan
Fifth-generation organic light-emitting diodes exhibit delayed fluorescence even at low temperatures, enabled by exothermic reverse intersystem crossing from a negative singlet-tri…
physics.chem-ph2025
Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT
Atreyee Majumdar, Raghunathan Ramakrishnan
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S) energetically below the triplet state (T), are rare. Yet, they hold…