Chapter 9. Density Functional Calculations of NMR Chemical Shifts in Carbon Nanotubes

Theoretical and Computational Chemistry Series - Computational Nanoscience ◽

10.1039/9781849732680-00279 ◽

2011 ◽

pp. 279-306

Author(s):

Eva Zurek ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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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 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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ChemInform Abstract: Density Functional Calculations of NMR Chemical Shifts and ESR G-Tensors

10.1002/chin.199830335 ◽

2010 ◽

Vol 29 (30) ◽

pp. no-no

Author(s):

G. SCHRECKENBACH ◽

T. ZIEGLER

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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Density Functional Calculations of95Mo NMR Chemical Shifts: Applications to Model Catalysts for Imine Metathesis

Chemistry - A European Journal ◽

10.1002/(sici)1521-3765(19991203)5:12<3514::aid-chem3514>3.0.co;2-u ◽

1999 ◽

Vol 5 (12) ◽

pp. 3514-3522 ◽

Author(s):

Michael Bühl

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Model Catalysts ◽

Nmr Chemical Shifts

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Covering the Entire Periodic Table: Relativistic Density Functional Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds

Modeling NMR Chemical Shifts - ACS Symposium Series ◽

10.1021/bk-1999-0732.ch007 ◽

1999 ◽

pp. 101-114 ◽

Author(s):

Georg Schreckenbach ◽

Stephen K. Wolff ◽

Tom Ziegler

Keyword(s):

Density Functional Calculations ◽

Periodic Table ◽

Density Functional ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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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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Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds

The Journal of Physical Chemistry A ◽

10.1021/jp9912004 ◽

1999 ◽

Vol 103 (41) ◽

pp. 8288-8294 ◽

Author(s):

Antonio Rodriguez-Fortea ◽

Pere Alemany ◽

Tom Ziegler

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Nmr Chemical Shifts ◽

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Density functional calculations of NMR chemical shifts and ESR g-tensors

Theoretical Chemistry Accounts ◽

10.1007/s002140050306 ◽

1998 ◽

Vol 99 (2) ◽

pp. 71-82 ◽

Author(s):

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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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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