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Journal Articles

Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents

G. Colherinhas, T. L. Fonseca, M. A. Castro, K. Coutinho, S. Canuto

J. Chem. Phys. 139, 094502 (2013)

https://doi.org/10.1063/1.4819694

Published: September 2013

View articletitled, Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents

Journal Articles

Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches

Yunlong Xiao, Wenjian Liu, Lan Cheng, Daoling Peng

J. Chem. Phys. 126, 214101 (2007)

https://doi.org/10.1063/1.2736702

Published: June 2007

View articletitled, Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches

Journal Articles

Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. II. Consideration of perturbations in the metric operator

H. Maeda, Y. Ootani, H. Fukui

J. Chem. Phys. 126, 174102 (2007)

https://doi.org/10.1063/1.2733650

Published: May 2007

View articletitled, Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. II. Consideration of perturbations in the metric operator

Journal Articles

Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach

Yunlong Xiao, Daoling Peng, Wenjian Liu

J. Chem. Phys. 126, 081101 (2007)

https://doi.org/10.1063/1.2565724

Published: February 2007

View articletitled, Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach

Journal Articles

Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method

Mark A. Freitag, Brandon Hillman, Anubhav Agrawal, Mark S. Gordon

J. Chem. Phys. 120, 1197–1202 (2004)

https://doi.org/10.1063/1.1626629

Published: January 2004

View articletitled, Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method

Journal Articles

Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas–Kroll–Hess transformation for the magnetic field and its application to atomic systems

Ryoichi Fukuda, Masahiko Hada, Hiroshi Nakatsuji

J. Chem. Phys. 118, 1015–1026 (2003)

https://doi.org/10.1063/1.1528933

Published: January 2003

View articletitled, Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas–Kroll–Hess transformation for the magnetic field and its application to atomic systems

Journal Articles

A revised experimental absolute magnetic shielding scale for oxygen

Roderick E. Wasylishen, David L. Bryce

J. Chem. Phys. 117, 10061–10066 (2002)

https://doi.org/10.1063/1.1518683

Published: December 2002

View articletitled, A revised experimental absolute magnetic shielding scale for oxygen

Journal Articles

A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules

Kurt V. Mikkelsen, Poul Jo/rgensen, Kenneth Ruud, Trygve Helgaker

J. Chem. Phys. 106, 1170–1180 (1997)

https://doi.org/10.1063/1.473212

Published: January 1997

View articletitled, A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules

Journal Articles

Calculation of nuclear magnetic shieldings. XI. Vibrational motion effects

H. Fukui, T. Baba, J. Narumi, H. Inomata, K. Miura, H. Matsuda

J. Chem. Phys. 105, 4692–4699 (1996)

https://doi.org/10.1063/1.472310

Published: September 1996

View articletitled, Calculation of nuclear magnetic shieldings. XI. Vibrational motion effects

Journal Articles

Gauge‐invariant basis sets for magnetic property calculations

Manabu Sugimoto, Hiroshi Nakatsuji

J. Chem. Phys. 102, 285–293 (1995)

https://doi.org/10.1063/1.469401

Published: January 1995

View articletitled, Gauge‐invariant basis sets for magnetic property calculations

Journal Articles

Vibrational corrections for some electric and magnetic properties of H₂, N₂, HF, and CO

David M. Bishop, Sl/awomir M. Cybulski

J. Chem. Phys. 101, 2180–2185 (1994)

https://doi.org/10.1063/1.467724

Published: August 1994

View articletitled, Vibrational corrections for some electric and magnetic properties of H2, N2, HF, and CO

Journal Articles

Hartree–Fock and second‐order Mo/ller–Plesset perturbation theory calculations of the ³¹P nuclear magnetic resonance shielding tensor in PH₃

Krzysztof Wolinski, Chih‐Li Hsu, James F. Hinton, Peter Pulay

J. Chem. Phys. 99, 7819–7824 (1993)

https://doi.org/10.1063/1.465660

Published: November 1993

View articletitled, Hartree–Fock and second‐order Mo/ller–Plesset perturbation theory calculations of the 31P nuclear magnetic resonance shielding tensor in PH3

Journal Articles

Derivative Hartree–Fock approach to molecular Sternheimer shielding. Calculation of intermolecular influence on nuclear quadrupole coupling

Joseph D. Augspurger, Clifford E. Dykstra

J. Chem. Phys. 99, 1828–1836 (1993)

https://doi.org/10.1063/1.465300

Published: August 1993

View articletitled, Derivative Hartree–Fock approach to molecular Sternheimer shielding. Calculation of intermolecular influence on nuclear quadrupole coupling

Journal Articles

Calculations of magnetic properties. II. Electron‐correlated nuclear shielding constants for nine small molecules

Sl/awomir M. Cybulski, David M. Bishop

J. Chem. Phys. 98, 8057–8064 (1993)

https://doi.org/10.1063/1.464561

Published: May 1993

View articletitled, Calculations of magnetic properties. II. Electron‐correlated nuclear shielding constants for nine small molecules

Journal Articles

Theoretical calculations of carbon‐13 NMR chemical shifts via the Xα‐scattered wave method

David G. Freier, Richard F. Fenske, You Xiao‐Zeng

J. Chem. Phys. 83, 3526–3537 (1985)

https://doi.org/10.1063/1.449158

Published: October 1985

View articletitled, Theoretical calculations of carbon‐13 NMR chemical shifts via the Xα‐scattered wave method

Journal Articles

Calculation of NMR chemical shifts. V. The gauge invariant coupled Hartree–Fock calculation for H₂O, H₃O⁺, and OH⁻

H. Fukui, K. Miura, H. Yamazaki, T. Nosaka

J. Chem. Phys. 82, 1410–1412 (1985)

https://doi.org/10.1063/1.448463

Published: February 1985

View articletitled, Calculation of NMR chemical shifts. V. The gauge invariant coupled Hartree–Fock calculation for H2O, H3O+, and OH−

Journal Articles

The rotational spectra, molecular structures, and ²^{¹Hg nuclear quadrupole coupling constants of HgHCl and HgDCl}

J. A. Shea, E. J. Campbell

J. Chem. Phys. 81, 5326–5335 (1984)

https://doi.org/10.1063/1.447675

Published: December 1984

View articletitled, The rotational spectra, molecular structures, and 21Hg nuclear quadrupole coupling constants of HgHCl and HgDCl

Journal Articles

A more reliable oxygen‐17 absolute chemical shielding scale

Roderick E. Wasylishen, Sandra Mooibroek, J. Bruce Macdonald

J. Chem. Phys. 81, 1057–1059 (1984)

https://doi.org/10.1063/1.447799

Published: August 1984

View articletitled, A more reliable oxygen‐17 absolute chemical shielding scale

Journal Articles

Deuterium isotope effects on the nitrogen chemical shift and ¹J(N,H) in the ammonium ion

Roderick E. Wasylishen, Jan O. Friedrich

J. Chem. Phys. 80, 585–587 (1984)

https://doi.org/10.1063/1.446403

Published: January 1984

View articletitled, Deuterium isotope effects on the nitrogen chemical shift and 1J(N,H) in the ammonium ion

Journal Articles

Calculation of NMR chemical shifts. IV. Hydronium and hydroxyl ions

H. Fukui, K. Miura, F. Tada

J. Chem. Phys. 79, 6112–6114 (1983)

https://doi.org/10.1063/1.445792

Published: December 1983

View articletitled, Calculation of NMR chemical shifts. IV. Hydronium and hydroxyl ions

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Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents

Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches

Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. II. Consideration of perturbations in the metric operator

Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach

Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method

Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas–Kroll–Hess transformation for the magnetic field and its application to atomic systems

A revised experimental absolute magnetic shielding scale for oxygen

A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules

Calculation of nuclear magnetic shieldings. XI. Vibrational motion effects

Gauge‐invariant basis sets for magnetic property calculations

Vibrational corrections for some electric and magnetic properties of H₂, N₂, HF, and CO

Hartree–Fock and second‐order Mo/ller–Plesset perturbation theory calculations of the ³¹P nuclear magnetic resonance shielding tensor in PH₃

Derivative Hartree–Fock approach to molecular Sternheimer shielding. Calculation of intermolecular influence on nuclear quadrupole coupling

Calculations of magnetic properties. II. Electron‐correlated nuclear shielding constants for nine small molecules

Theoretical calculations of carbon‐13 NMR chemical shifts via the Xα‐scattered wave method

Calculation of NMR chemical shifts. V. The gauge invariant coupled Hartree–Fock calculation for H₂O, H₃O⁺, and OH⁻

The rotational spectra, molecular structures, and ²^{¹Hg nuclear quadrupole coupling constants of HgHCl and HgDCl}

A more reliable oxygen‐17 absolute chemical shielding scale

Deuterium isotope effects on the nitrogen chemical shift and ¹J(N,H) in the ammonium ion

Calculation of NMR chemical shifts. IV. Hydronium and hydroxyl ions

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