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Cover Image, Volume 37, Issue 32
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24663
Subject(s) - cover (algebra) , outlier , image (mathematics) , volume (thermodynamics) , range (aeronautics) , computer science , index (typography) , information retrieval , world wide web , artificial intelligence , physics , materials science , engineering , thermodynamics , mechanical engineering , composite material
On page 2759 (DOI: 10.1002/jcc.24501 ) Shintaro Maekawa, Krzysztof Moorthi and Yasuteru Shigeta show that the Lorentz‐Lorenz equation with polarizabilities determined via the long‐range corrected density functional theory permits prediction of refractive indices and Abbe numbers of metal‐ and metalloid‐containing compounds with very good accuracy. The methodology has been thoroughly analyzed and a refractive index ‐ Abbe number plot, an important tool for assessing optical materials, has been constructed. Several outliers with more unusal optical properties have also been identified.