6 papers
Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
Amrita Bera, Atreyee Majumdar, Raghunathan Ramakrishnan
Accurate prediction of adiabatic - excited-state energies is crucial for modeling molecular photophysical processes. Here, we benchmark computational strategies for evaluatin…
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…
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…
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…
Influence of Pseudo-Jahn-Teller Activity on the Singlet-Triplet Gap of Azaphenalenes
Atreyee Majumdar, Komal Jindal, Surajit Das +1
We analyze the possibility of symmetry-lowering induced by pseudo-Jahn--Teller interactions in six previously studied azaphenalenes that are known to have their first excited singl…
Resilience of Hund's rule in the Chemical Space of Small Organic Molecules
Atreyee Majumdar, Raghunathan Ramakrishnan
We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body meth…