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

Mapping Intimacies ◽

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 ◽

C Nmr

Download Full-text

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 ◽

Cited By ~ 57

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

Download Full-text

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

ChemInform ◽

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

Download Full-text

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 ◽

Cited By ~ 40

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

Download Full-text

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 ◽

Cited By ~ 39

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

Download Full-text

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 ◽

Cited By ~ 126

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

Download Full-text

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 ◽

Cited By ~ 25

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

Download Full-text

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 ◽

Cited By ~ 11

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

Download Full-text

Ab initio density functional studies of the restructuring of graphene nanoribbons to form tailored single walled carbon nanotubes

Carbon ◽

10.1016/j.carbon.2009.11.038 ◽

2010 ◽

Vol 48 (4) ◽

pp. 1153-1158 ◽

Cited By ~ 21

Author(s):

Sumit Saxena ◽

Trevor A. Tyson

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Density Functional ◽

Graphene Nanoribbons ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Functional Studies ◽

Walled Carbon Nanotubes

Download Full-text

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 ◽

Cited By ~ 28

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

Download Full-text

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 ◽

Cited By ~ 12

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

Download Full-text