Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods (Journal of Molecular Modeling, (2022), 28, 9, (274), 10.1007/s00894-022-05187-8)

Yirong Mo*, David Danovich, Sason Shaik*

*Corresponding author for this work

Research output: Contribution to journalComment/debate

Abstract

We are sorry that in our recent publication “The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods” (Journal of Molecular Modeling (2022) 28: 274), “graphane” is misspelled as “graphene” in multiple places due to the autocorrection function of MS-WORD. We would like to make a following erratum: Page 1, in Abstract: last sentence “in alkane dimers and graphene sheets” should be “in alkane dimers and graphane sheets.” Page 12, the following paragraph “Valence bond studies of C-H∙∙∙H-C interactions in graphene sheets To elucidate the “dispersion” interaction in larger molecules, we studied the binding mechanisms in sheets of graphenes. As shown in Scheme 6, graphene is a sheet of fused cyclohexanes that derives by saturating graphene. Thus, two graphene sheets interact via the already familiar C-H∙∙∙H-C dispersion interactions. Since there are many such interactions, the total interaction energy is large, and reaching more than 50 kcal mol − 1 for [73] graphene [127].” should be.

Original languageEnglish
Article number331
JournalJournal of Molecular Modeling
Volume28
Issue number10
DOIs
StatePublished - Oct 2022

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