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

Georg Schreckenbach; Tom Ziegler

doi:10.1007/s002140050306

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

Theoretical Chemistry Accounts ◽

10.1007/s002140050306 ◽

1998 ◽

Vol 99 (2) ◽

pp. 71-82 ◽

Cited By ~ 135

Author(s):

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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

ChemInform ◽

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 ◽

Cited By ~ 23

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 ◽

Cited By ~ 3

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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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.

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

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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 ◽

Cited By ~ 58

Author(s):

Antonio Rodriguez-Fortea ◽

Pere Alemany ◽

Tom Ziegler

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nmr Chemical Shifts ◽

Lead Compounds

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Ab Initio and Density Functional Calculations of19F NMR Chemical Shifts for Models of Carbonic Anhydrase Inhibitors

The Journal of Physical Chemistry A ◽

10.1021/jp000785v ◽

2000 ◽

Vol 104 (25) ◽

pp. 6056-6061 ◽

Cited By ~ 16

Author(s):

Ariss DerHovanessian ◽

Paul R. Rablen ◽

Ahamindra Jain

Keyword(s):

Carbonic Anhydrase ◽

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Carbonic Anhydrase Inhibitors ◽

Nmr Chemical Shifts

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NMR Investigations ofClostridium pasteurianumRubredoxin. Origin of Hyperfine1H,2H,13C, and15N NMR Chemical Shifts in Iron−Sulfur Proteins As Determined by Comparison of Experimental Data with Hybrid Density Functional Calculations†

Journal of the American Chemical Society ◽

10.1021/ja973489d ◽

1998 ◽

Vol 120 (19) ◽

pp. 4806-4814 ◽

Cited By ~ 55

Author(s):

Steven J. Wilkens ◽

Bin Xia ◽

Frank Weinhold ◽

John L. Markley ◽

William M. Westler

Keyword(s):

Experimental Data ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Iron Sulfur ◽

Iron Sulfur Proteins ◽

Hybrid Density Functional

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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 ◽

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

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Density functional calculations of 19 F and 235 U NMR chemical shifts in uranium (VI) chloride fluorides UF6−n Cl n : Influence of the relativistic approximation and role of the exchange-correlation functional

International Journal of Quantum Chemistry ◽

10.1002/qua.20350 ◽

2004 ◽

Vol 101 (4) ◽

pp. 372-380 ◽

Cited By ~ 22

Author(s):

Georg Schreckenbach

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Exchange Correlation ◽

Relativistic Approximation

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