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

The Journal of Physical Chemistry A ◽

10.1021/jp810523x ◽

2009 ◽

Vol 113 (16) ◽

pp. 4117-4124 ◽

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 Studies of the [sup 13]C NMR Chemical Shifts in Single–Walled Carbon Nanotubes

10.1063/1.2836022 ◽

2007 ◽

Author(s):

Eva Zurek ◽

Jochen Autschbach ◽

Theodore E. Simos ◽

George Maroulis

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Functional Studies ◽

Walled Carbon Nanotubes ◽

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Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations

The Journal of Chemical Physics ◽

10.1063/1.3226572 ◽

2009 ◽

Vol 131 (11) ◽

pp. 114706 ◽

Author(s):

Shaobin Tang ◽

Zexing Cao

Keyword(s):

Carbon Nanotubes ◽

Nitrogen Oxides ◽

Density Functional Calculations ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

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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Doping effects of B and N on hydrogen adsorption in single-walled carbon nanotubes through density functional calculations

Carbon ◽

10.1016/j.carbon.2005.10.016 ◽

2006 ◽

Vol 44 (5) ◽

pp. 939-947 ◽

Author(s):

Zhen Zhou ◽

Xueping Gao ◽

Jie Yan ◽

Deying Song

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Hydrogen Adsorption ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Doping Effects ◽

Walled Carbon Nanotubes

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Chemical Reactivity of Single-Walled Carbon Nanotubes to Amidogen from Density Functional Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp037055i ◽

2004 ◽

Vol 108 (28) ◽

pp. 9599-9603 ◽

Author(s):

Mingwen Zhao ◽

Yueyuan Xia ◽

James P. Lewis ◽

Liangmo Mei

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Reactivity ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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