Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues.
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DOI: 10.1021/acs.jctc.3c00175
Abstract: Triangulene and its analogue metal-free magnetic systems have garnered increasing attention since their discovery. Predicting the magnetic coupling and spin-polarization energy with quantitative accuracy is beyond the predictive power of today's density functional theory (DFT)… read more here.
Keywords: spin polarization; coupling spin; magnetic coupling; polarization energy ... See more keywords