RT Journal Article
T1 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
A1 Cabaleiro Lago, Enrique Manuel
A1 Rodríguez Otero, Jesús
A1 Gil-Mestres, Adrià
K1 Carbonaceous molecular bearing
K1 Soporte molecular carbonoso
AB 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
PB Royal Society of Chemistry
YR 2016
FD 2016-02-05
LK http://hdl.handle.net/10347/15885
UL http://hdl.handle.net/10347/15885
LA eng
NO CABALEIRO-LAGO, ENRIQUE M., RODRÍGUEZ-OTERO, JESÚS and GIL, ADRIÀ, 2016, 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. Chem. Sci.. 2016. Vol. 7, no. 4, p. 2924-2928. DOI 10.1039/c5sc04676a. Royal Society of Chemistry (RSC)
DS Minerva
RD 28 abr 2026