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Cover Image, Volume 37, Issue 25
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.24480
Subject(s) - cover (algebra) , frontier , computer science , colored , image (mathematics) , citation , information retrieval , combinatorics , artificial intelligence , world wide web , mathematics , geography , archaeology , sociology , mechanical engineering , engineering , anthropology
On page 2279 (DOI: 10.1002/jcc.24453 ), Jorge I. Martínez‐Araya uses conceptual density functional theory to adapt the dual descriptor to be applicable to any closed‐shell molecule that presents degeneracy in its frontier molecular orbitals. This descriptor reveals the regions most susceptible regions nucleophilic (dark‐colored lobes) and electrophilic attack (white‐colored lobes).