Comment on "Theoretical studies on a carbonaceous molecular bearing : association thermodynamics and dual-mode rolling dynamics" by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746

The LC-BLYP functional accompanied with proper calculations leads to unreliable results for systems governed by π···π interactions. It seems quite clear that a good representation of dispersion interactions is required, so DFT must be supplemented (through the DFT-D formalism or the many-body disper...

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Bibliographic Details
Published in:Chemical science, Vol. 7, No. 4 (2016), p. 2924-2928
Main Author: Cabaleiro-Lago, Enrique M
Other Involved Persons: Rodríguez-Otero, Jesús ; Gil, Adrià
Format: electronic Article
Language:English
ISSN:2041-6520
Item Description:Date Revised 14.11.2018
published: Print-Electronic
CommentOn: Chem Sci. 2015 May 1;6(5):2746-2753. - PMID 29142679
Citation Status PubMed-not-MEDLINE
Copyright: From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Physical Description:Online-Ressource
DOI:10.1039/c5sc04676a
Subjects:
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