Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33156864" target="_blank" >RIV/61989592:15310/15:33156864 - isvavai.cz</a>
Result on the web
<a href="http://link.springer.com/article/10.1007%2Fs00894-015-2838-3" target="_blank" >http://link.springer.com/article/10.1007%2Fs00894-015-2838-3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-015-2838-3" target="_blank" >10.1007/s00894-015-2838-3</a>
Alternative languages
Result language
angličtina
Original language name
Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols
Original language description
Long-range non-covalent interactions play a key role in the chemistry of natural polyphenols. We have previously proposed a description of supramolecular polyphenol complexes by the B3P86 density functional coupled with some corrections for dispersion. We couple here the B3P86 functional with the D3 correction for dispersion, assessing systematically the accuracy of the new B3P86-D3 model using for that the well-known S66, HB23, NCCE31, and S12L datasets for non-covalent interactions. Furthermore, the association energies of these complexes were carefully compared to those obtained by other dispersion-corrected functionals, such as B(3) LYP-D3, BP86-D3 or B3P86-NL. Finally, this set of models were also applied to a database composed of seven non-covalent polyphenol complexes of the most interest.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F03.0058" target="_blank" >ED2.1.00/03.0058: Regional Centre of Advanced Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
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Volume of the periodical
21
Issue of the periodical within the volume
11
Country of publishing house
DE - GERMANY
Number of pages
10
Pages from-to
"291-1"-"291-10"
UT code for WoS article
000364527300017
EID of the result in the Scopus database
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