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Cover Image, Volume 38, Issue 6
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.24726
Subject(s) - cover (algebra) , representation (politics) , isomerization , citation , computer science , image (mathematics) , volume (thermodynamics) , chemistry , combinatorics , theoretical computer science , information retrieval , computational chemistry , mathematics , physics , artificial intelligence , library science , thermodynamics , organic chemistry , mechanical engineering , engineering , politics , political science , law , catalysis
The cover shows a graphical representation of Jacob's Ladder. The five hierarchical approximations of density functional theory (DFT) are depicted on consecutive rungs of the ladder. At page 370 (DOI: 10.1002/jcc.24669 ), Amir Karton addresses an important question: can DFT functionals from different rungs of Jacob's Ladder adequately describe the energy separations between polycyclic aromatic hydrocarbon (PAH) isomers? This work shows that procedures from rungs two and three are unable to describe PAH isomerization energies and result in severe underestimations. Functionals from rung four with high fractions of exact Hartree–Fock exchange perform significantly better, whilst rung five procedures give excellent performance.