Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition
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DOI: 10.1021/acs.jctc.3c00125
Abstract: The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases, this is done based on the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular… read more here.
Keywords: state; homo lumo; lumo transition; lowest excited ... See more keywords