DFT study of zigzag (n, 0) single-walled carbon nanotubes: 13C NMR chemical shifts

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2016.04.008 ◽

2016 ◽

Vol 67 ◽

pp. 14-19 ◽

Author(s):

Teobald Kupka ◽

Michal Stachów ◽

Leszek Stobiński ◽

Jakub Kaminský

Keyword(s):

Carbon Nanotubes ◽

13C Nmr ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Dft Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

13C Nmr Chemical Shifts ◽

Walled Carbon Nanotubes

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DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple models of small-diameter zigzag (4,0) carboxylated single-walled carbon nanotubes

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2874 ◽

2012 ◽

Vol 50 (2) ◽

pp. 142-151 ◽

Author(s):

Teobald Kupka ◽

Elżbieta Chełmecka ◽

Karol Pasterny ◽

Michał Stachów ◽

Leszek Stobiński

Keyword(s):

Carbon Nanotubes ◽

Dft Calculations ◽

13C Nmr ◽

Chemical Shifts ◽

Small Diameter ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

13C Nmr Chemical Shifts ◽

Walled Carbon Nanotubes

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Unraveling the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes: Dependence on Diameter and Electronic Structure

Journal of the American Chemical Society ◽

10.1021/ja211181q ◽

2012 ◽

Vol 134 (10) ◽

pp. 4850-4856 ◽

Author(s):

Chaiwat Engtrakul ◽

Veronica M. Irurzun ◽

Erica L. Gjersing ◽

Josh M. Holt ◽

Brian A. Larsen ◽

...

Keyword(s):

Carbon Nanotubes ◽

Electronic Structure ◽

13C Nmr ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

13C Nmr Chemical Shifts ◽

Walled Carbon Nanotubes

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First-Principles Calculation of 13C NMR Chemical Shifts of Infinite Single-Walled Carbon Nanotubes: New Data for Large-Diameter and Four-Helical Nanotubes

The Journal of Physical Chemistry C ◽

10.1021/jp074180b ◽

2008 ◽

Vol 112 (42) ◽

pp. 16417-16421 ◽

Author(s):

Lin Lai ◽

Jing Lu ◽

Wei Song ◽

Ming Ni ◽

Lu Wang ◽

...

Keyword(s):

Carbon Nanotubes ◽

13C Nmr ◽

First Principles ◽

Chemical Shifts ◽

Large Diameter ◽

Single Walled Carbon Nanotubes ◽

First Principles Calculation ◽

Single Walled Carbon ◽

13C Nmr Chemical Shifts ◽

Walled Carbon Nanotubes

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Theoretical studies on structures, 13C NMR chemical shifts, aromaticity, and chemical reactivity of finite-length open-ended armchair single-walled carbon nanotubes

Nanoscale ◽

10.1039/b9nr00159j ◽

2010 ◽

Vol 2 (2) ◽

pp. 254-261 ◽

Author(s):

Lei Vincent Liu ◽

Wei Quan Tian ◽

Ya Kun Chen ◽

Yu Adam Zhang ◽

Yan Alexander Wang

Keyword(s):

Carbon Nanotubes ◽

Finite Length ◽

13C Nmr ◽

Chemical Shifts ◽

Chemical Reactivity ◽

Single Walled Carbon Nanotubes ◽

Theoretical Studies ◽

Single Walled Carbon ◽

13C Nmr Chemical Shifts ◽

Walled Carbon Nanotubes

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Density Functional Study of the13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry A ◽

10.1021/jp064540f ◽

2006 ◽

Vol 110 (43) ◽

pp. 11995-12004 ◽

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Brian Walczak ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes ◽

Medium Diameter

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Density Functional Calculations of the13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes.

10.1002/chin.200450006 ◽

2004 ◽

Vol 35 (50) ◽

Author(s):

Eva Zurek ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Density Functional Study of the13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects

The Journal of Physical Chemistry C ◽

10.1021/jp803180v ◽

2008 ◽

Vol 112 (31) ◽

pp. 11744-11750 ◽

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A Density Functional Study of the13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

Journal of the American Chemical Society ◽

10.1021/ja069110h ◽

2007 ◽

Vol 129 (14) ◽

pp. 4430-4439 ◽

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Density Functional Calculations of the13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes

Journal of the American Chemical Society ◽

10.1021/ja047941m ◽

2004 ◽

Vol 126 (40) ◽

pp. 13079-13088 ◽

Author(s):

Eva Zurek ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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NMR chemical shifts of molecules encapsulated in single walled carbon nanotubes

The Journal of Chemical Physics ◽

10.1063/1.2894538 ◽

2008 ◽

Vol 128 (10) ◽

pp. 101102 ◽

Author(s):

Nicholas A. Besley ◽

Adam Noble

Keyword(s):

Carbon Nanotubes ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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