NMR shielding tensors from auxiliary density functional theory

Bernardo Zuniga-Gutierrez; Gerald Geudtner; Andreas M. Köster

doi:10.1063/1.3567493

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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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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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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Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

The Journal of Physical Chemistry A ◽

10.1021/jp408389h ◽

2013 ◽

Vol 117 (51) ◽

pp. 14209-14219 ◽

Cited By ~ 44

Author(s):

Stanislav Komorovsky ◽

Michal Repisky ◽

Kenneth Ruud ◽

Olga L. Malkina ◽

Vladimir G. Malkin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Shielding Tensors

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The calculation of NMR shielding tensors based on density functional theory and the frozen-core approximation

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)60:3<753::aid-qua4>3.0.co;2-w ◽

1996 ◽

Vol 60 (3) ◽

pp. 753-766 ◽

Cited By ~ 86

Author(s):

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Core Approximation ◽

Shielding Tensors

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Theoretical Study of13C and17O NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals

The Journal of Physical Chemistry ◽

10.1021/jp952007m ◽

1996 ◽

Vol 100 (9) ◽

pp. 3359-3367 ◽

Cited By ~ 44

Author(s):

Yosadara Ruiz-Morales ◽

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Theoretical Study ◽

Metal Carbonyls ◽

Functional Theory ◽

Atomic Orbitals ◽

Transition Metal Carbonyls ◽

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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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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