Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
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
Magnetic coupling and spin ordering in bisdithiazolyl, thiaselenazolyl, and bisdiselenazolyl molecular materials.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt01340a
Abstract: The use of purely organic materials is a promising approach for the miniaturization of devices due to their interesting optical, electronic and magnetic properties. Bisdithiazolyl-based bisDTA compounds have emerged as promising candidates for radical-based single… read more here.
Keywords: magnetic properties; magnetic coupling; bisdiselenazolyl; ordering bisdithiazolyl ... See more keywords