Benchmark of density functional theory methods for the study of organic polysulfides
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27007
Abstract: Elemental sulfur is often used in organic synthesis as its low cost and high abundance make it a highly desirable source of sulfur atoms. However, sulfur's unpredictable catenation behavior poses challenges to its widespread usage… read more here.
Keywords: functional theory; mn15 m06; organic polysulfides; density functional ... See more keywords
Lithiation of Organic Polysulfides: Insight into Embedding Site Preference and Lithium Storage Capability from DFT Calculations
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DOI: 10.1039/d4nj04198d
Abstract: The lithium storage capability of organic polysulfides (OPSs) is strongly influenced by their geometric and electronic structures. Herein, several cyclic OPSs (I~IV) and their lithiation properties have been investigated by... read more here.
Keywords: organic polysulfides; lithium storage; storage capability;