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Efficient Modeling of NMR Parameters in Carbon Nanosystems
- 1.0421845 - ÚOCHB 2014 RIV US eng J - Journal Article
Kupka, T. - Stachów, M. - Chelmecka, E. - Pasterny, K. - Stobinska, M. - Stobinski, L. - Kaminský, Jakub
Efficient Modeling of NMR Parameters in Carbon Nanosystems.
Journal of Chemical Theory and Computation. Roč. 9, č. 9 (2013), s. 4275-4286. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT(CZ) LH11033; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : 13C NMR * zigzag SWCNT * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Extensive DFT calculations using the B3LYP and VSXC density functionals and recently modified STO-3Gel and STO- 3Gmag basis sets supported their potential use in theoretical works leading to predicting structural and NMR properties of model SWCNT systems.
Permanent Link: http://hdl.handle.net/11104/0228092
Number of the records: 1