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physics.chem-ph2024
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…
physics.chem-ph2024★ 12 cited
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…