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Cover Image, Volume 36, Issue 6
Publication year - 2015
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.23865
Subject(s) - intramolecular force , cover (algebra) , computer science , dimer , chemistry , stereochemistry , mechanical engineering , organic chemistry , engineering
The reflection of a methane molecule forms the non‐covalent cluster (CH 4 ) 2 . The interactions between the molecules are represented by a spark while the water waves evoke the mutual perturbations of the two monomers. On page 361 (DOI: 10.1002/jcc.23798 ), Vícto r Duarte Alaniz, Tomás Rocha‐Rinza, and Gabriel Cuevas analyze hydrophobic interactions (HIs) within the methane dimer using Atoms in Molecules and Symmetry Adapted Perturbation Theory (SAPT). Mollier‐like diagrams are built to estimate the interaction energies and their SAPT components in hydrocarbon chains regardless of their size and number. This new approach might prove useful for studying intramolecular HIs and those in large systems where electronic structure or SAPT calculations are very expensive or prohibitive.

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