Phys. Chem. Chem. Phys.
 2024
DOI: 10.1039/d4cp00886c
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Resilience of Hund's rule in the chemical space of small organic molecules

Atreyee Majumdar,
Raghunathan Ramakrishnan

Abstract: 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 method, we report...

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