A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation

Stanislav Komorovský; Michal Repiský; Olga L. Malkina; Vladimir G. Malkin; Irina Malkin Ondík; Martin Kaupp

doi:10.1063/1.2837472

A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation

The Journal of Chemical Physics ◽

10.1063/1.2837472 ◽

2008 ◽

Vol 128 (10) ◽

pp. 104101 ◽

Cited By ~ 145

Author(s):

Stanislav Komorovský ◽

Michal Repiský ◽

Olga L. Malkina ◽

Vladimir G. Malkin ◽

Irina Malkin Ondík ◽

...

Keyword(s):

Magnetic Shielding ◽

Sham Equation ◽

The Matrix ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes

Molecular Physics ◽

10.1080/00268979200102501 ◽

1992 ◽

Vol 77 (2) ◽

pp. 381-396 ◽

Cited By ~ 22

Author(s):

Colin M. Smith ◽

Roger D. Amos ◽

Nicholas C. Handy

Keyword(s):

Theoretical Calculations ◽

Magnetic Shielding ◽

Ethylenic Carbon ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Nuclear Magnetic Shielding Tensors in Phosphorus Containing Ring Systems. A Theoretical Study

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426509408021820 ◽

1994 ◽

Vol 93 (1-4) ◽

pp. 217-220 ◽

Cited By ~ 1

Author(s):

U. Fleischer ◽

K. Krüger ◽

G. Grossmann ◽

W. Kutzelnigg

Keyword(s):

Theoretical Study ◽

Magnetic Shielding ◽

Ring Systems ◽

Phosphorus Containing ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. III. Thieno-thiophene isomers

Molecular Physics ◽

10.1080/00268970512331340574 ◽

2005 ◽

Vol 103 (6-8) ◽

pp. 789-801 ◽

Cited By ~ 9

Author(s):

I. García Cuesta ◽

R. Soriano Jartín ◽

A. Sánchez de Merás ◽

P. Lazzeretti *

Keyword(s):

Current Density ◽

Magnetic Shielding ◽

Density Maps ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Nitrogen-15 nuclear magnetic shielding tensors in nitrite and nitrate ion. Experimental and theoretical determinations

Chemical Physics Letters ◽

10.1016/0009-2614(94)00111-1 ◽

1994 ◽

Vol 219 (5-6) ◽

pp. 491-496 ◽

Cited By ~ 13

Author(s):

Patrick J. Barrie ◽

Christopher J. Groombridge ◽

Joan Mason ◽

Elaine A. Moore

Keyword(s):

Magnetic Shielding ◽

Nitrate Ion ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Structure, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. IV. Dihydrophospholophosphole isomers

Journal of Computational Chemistry ◽

10.1002/jcc.20349 ◽

2005 ◽

Vol 27 (3) ◽

pp. 344-351 ◽

Cited By ~ 7

Author(s):

Inmaculada García Cuesta ◽

Alfredo M. J. Sánchez De Merás ◽

Paolo Lazzeretti

Keyword(s):

Magnetic Shielding ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. I. Di-hydro-pyrrolo–pyrrole isomers

The Journal of Chemical Physics ◽

10.1063/1.1599337 ◽

2003 ◽

Vol 119 (11) ◽

pp. 5518-5526 ◽

Cited By ~ 14

Author(s):

I. Garcı́a Cuesta ◽

R. Soriano Jartı́n ◽

A. Sánchez de Merás ◽

P. Lazzeretti

Keyword(s):

Current Density ◽

Magnetic Shielding ◽

Density Maps ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Comment on ‘Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes’

Molecular Physics ◽

10.1080/00268979400100931 ◽

1994 ◽

Vol 81 (6) ◽

pp. 1373-1382 ◽

Cited By ~ 3

Author(s):

Ch. van Wüllen ◽

U. Fleischer ◽

W. Kutzelnigg

Keyword(s):

Theoretical Calculations ◽

Magnetic Shielding ◽

Ethylenic Carbon ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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ChemInform Abstract: Ab initio Calculation and Analysis of Nuclear Magnetic Shielding Tensors: The LORG and SOLO Approaches

ChemInform ◽

10.1002/chin.199413329 ◽

2010 ◽

Vol 25 (13) ◽

pp. no-no

Author(s):

A. E. HANSEN ◽

T. D. BOUMAN

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Magnetic Shielding ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Structural characterization, solvent effects on nuclear magnetic shielding tensors, experimental and theoretical DFT studies on the vibrational and NMR spectra of 3-(acrylamido)phenylboronic acid

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.08.045 ◽

2015 ◽

Vol 1102 ◽

pp. 285-294 ◽

Cited By ~ 9

Author(s):

Özgür Alver ◽

Mehmet Fatih Kaya ◽

Gökhan Dikmen

Keyword(s):

Structural Characterization ◽

Solvent Effects ◽

Nmr Spectra ◽

Phenylboronic Acid ◽

Magnetic Shielding ◽

Dft Studies ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Nuclear Magnetic

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Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled‐cluster level

The Journal of Chemical Physics ◽

10.1063/1.472905 ◽

1996 ◽

Vol 105 (24) ◽

pp. 11051-11059 ◽

Cited By ~ 121

Author(s):

Dage Sundholm ◽

Jürgen Gauss ◽

Ansgar Schäfer

Keyword(s):

Coupled Cluster ◽

Magnetic Shielding ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Cluster Level ◽

Nuclear Magnetic

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