Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00086
Abstract: Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT)… read more here.
Keywords: range; triplet; range separated; polarizable continuum ... See more keywords
Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models
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DOI: 10.1021/acscatal.8b02793
Abstract: A major challenge in the modeling of electrochemical phenomena is the accurate description of the interface between an electrolyte and a charged conductor. Polarizable continuum models (PCM) have been gaining popularity because they offer a… read more here.
Keywords: modeling electrochemical; challenges modeling; continuum models; reaction ... See more keywords