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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Autores principales: Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús, Gil, Adrià
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2016
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6054031/
https://www.ncbi.nlm.nih.gov/pubmed/30090286
http://dx.doi.org/10.1039/c5sc04676a
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author Cabaleiro-Lago, Enrique M.
Rodríguez-Otero, Jesús
Gil, Adrià
author_facet Cabaleiro-Lago, Enrique M.
Rodríguez-Otero, Jesús
Gil, Adrià
author_sort Cabaleiro-Lago, Enrique M.
collection PubMed
description 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 dispersion method) in order to afford good results.
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spelling pubmed-60540312018-08-08 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 Cabaleiro-Lago, Enrique M. Rodríguez-Otero, Jesús Gil, Adrià Chem Sci Chemistry 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 dispersion method) in order to afford good results. Royal Society of Chemistry 2016-04-01 2016-02-09 /pmc/articles/PMC6054031/ /pubmed/30090286 http://dx.doi.org/10.1039/c5sc04676a Text en This journal is © The Royal Society of Chemistry 2016 http://creativecommons.org/licenses/by/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0)
spellingShingle Chemistry
Cabaleiro-Lago, Enrique M.
Rodríguez-Otero, Jesús
Gil, Adrià
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
title 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_short 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
title_sort 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
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6054031/
https://www.ncbi.nlm.nih.gov/pubmed/30090286
http://dx.doi.org/10.1039/c5sc04676a
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