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Cover Image, Volume 38, Issue 4
Publication year - 2017
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.24710
Subject(s) - cover (algebra) , citation , computer science , volume (thermodynamics) , image (mathematics) , function (biology) , electron density , information retrieval , measure (data warehouse) , electron , theoretical computer science , combinatorics , data mining , physics , world wide web , artificial intelligence , mathematics , quantum mechanics , biology , mechanical engineering , evolutionary biology , engineering
ELFx provides a measure of electron localization in any subparts of the total electron density. The function appears tailored to describe the electron localization in bonding patterns of various subsystems and notably to be useful for exploring the local reactivity of donor systems. Beyond this example, Julien Pilmé's work on page 204 (DOI: 10.1002/jcc.24672 ) opens up opportunities to describe any electronic properties that depend only on subparts of the density in atoms, molecules or solids.