Understanding chemical shielding tensors using group theory, MO analysis, and modern density-functional theory

Cory M. Widdifield; Robert W. Schurko

doi:10.1002/cmr.a.20136

Understanding chemical shielding tensors using group theory, MO analysis, and modern density-functional theory

Concepts in Magnetic Resonance Part A ◽

10.1002/cmr.a.20136 ◽

2009 ◽

Vol 34A (2) ◽

pp. 91-123 ◽

Cited By ~ 75

Author(s):

Cory M. Widdifield ◽

Robert W. Schurko

Keyword(s):

Density Functional Theory ◽

Group Theory ◽

Density Functional ◽

Chemical Shielding ◽

Functional Theory ◽

Shielding Tensors

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Investigation of curvature effects on the nitrogen and boron electric field gradient and chemical shielding tensors in the mono-BN-substituted fullerenes: A density functional theory

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2012.07.027 ◽

2012 ◽

Vol 45 ◽

pp. 183-189 ◽

Cited By ~ 6

Author(s):

Maryam Anafcheh ◽

Reza Ghafouri

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Density Functional ◽

Chemical Shielding ◽

Functional Theory ◽

Curvature Effects ◽

Shielding Tensors

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NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13 C{ 1 H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors

Angewandte Chemie ◽

10.1002/ange.201813306 ◽

2019 ◽

Vol 131 (13) ◽

pp. 4254-4260

Author(s):

Jinlei Cui ◽

David L. Olmsted ◽

Anil K. Mehta ◽

Mark Asta ◽

Sophia E. Hayes

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Solid State Nmr ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Chemical Shielding ◽

Functional Theory ◽

Shielding Tensors ◽

Nmr Crystallography ◽

Theory Calculation

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Density Functional Theory Investigation of Hydrogen Bonding Effects on the Oxygen, Nitrogen and Hydrogen Electric Field Gradient and Chemical Shielding Tensors of Anhydrous Chitosan Crystalline Structure

The Journal of Physical Chemistry A ◽

10.1021/jp066761r ◽

2007 ◽

Vol 111 (5) ◽

pp. 963-970 ◽

Cited By ~ 32

Author(s):

Mehdi D. Esrafili ◽

Fatemeh Elmi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Crystalline Structure ◽

Density Functional ◽

Chemical Shielding ◽

Functional Theory ◽

Shielding Tensors

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Predicting9Be Nuclear Magnetic Resonance Chemical Shielding Tensors Utilizing Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja046712x ◽

2004 ◽

Vol 126 (44) ◽

pp. 14651-14658 ◽

Cited By ~ 58

Author(s):

Paul G. Plieger ◽

Kevin D. John ◽

Timothy S. Keizer ◽

T. Mark McCleskey ◽

Anthony K. Burrell ◽

...

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Chemical Shielding ◽

Functional Theory ◽

Shielding Tensors ◽

Nuclear Magnetic

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NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13 C{ 1 H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors

Angewandte Chemie International Edition ◽

10.1002/anie.201813306 ◽

2019 ◽

Vol 58 (13) ◽

pp. 4210-4216 ◽

Cited By ~ 3

Author(s):

Jinlei Cui ◽

David L. Olmsted ◽

Anil K. Mehta ◽

Mark Asta ◽

Sophia E. Hayes

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Solid State Nmr ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Chemical Shielding ◽

Functional Theory ◽

Shielding Tensors ◽

Nmr Crystallography ◽

Theory Calculation

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Influence of N–H…O and O–H…O hydrogen bonds on the 17O, 15N and 13C chemical shielding tensors in crystalline acetaminophen: A density functional theory study

Biophysical Chemistry ◽

10.1016/j.bpc.2007.03.002 ◽

2007 ◽

Vol 128 (1) ◽

pp. 38-45 ◽

Cited By ~ 28

Author(s):

Mehdi D. Esrafili ◽

Hadi Behzadi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Density Functional ◽

Density Functional Theory Study ◽

Chemical Shielding ◽

Functional Theory ◽

Shielding Tensors

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The current in magnetic field density functional theory and its application to the chemical shielding and magnetic susceptibility

The Journal of Chemical Physics ◽

10.1063/1.475165 ◽

1997 ◽

Vol 107 (18) ◽

pp. 7350-7359 ◽

Cited By ~ 15

Author(s):

Freddie R. Salsbury ◽

Robert A. Harris

Keyword(s):

Magnetic Field ◽

Density Functional Theory ◽

Magnetic Susceptibility ◽

Density Functional ◽

Chemical Shielding ◽

Functional Theory ◽

Field Density

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NMR shielding tensors from auxiliary density functional theory

The Journal of Chemical Physics ◽

10.1063/1.3567493 ◽

2011 ◽

Vol 134 (12) ◽

pp. 124108 ◽

Cited By ~ 16

Author(s):

Bernardo Zuniga-Gutierrez ◽

Gerald Geudtner ◽

Andreas M. Köster

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Shielding Tensors

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Conformational Analysis of Hexakis-Methylamine Nickel(II) Complex on the Basis of Computational Group Theory and Density Functional Theory

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2014-0003 ◽

2014 ◽

Vol 13 (4) ◽

pp. 223-228 ◽

Cited By ~ 9

Author(s):

Hiroshi SAKIYAMA ◽

Katsushi WAKI

Keyword(s):

Density Functional Theory ◽

Group Theory ◽

Conformational Analysis ◽

Density Functional ◽

Functional Theory ◽

Computational Group Theory

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Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory

The Journal of Physical Chemistry ◽

10.1021/j100002a024 ◽

1995 ◽

Vol 99 (2) ◽

pp. 606-611 ◽

Cited By ~ 526

Author(s):

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Atomic Orbitals ◽

Shielding Tensors

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