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A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis
3 of 88 checkable references need attention · checked 2026-07-25
At the dated check, the references listed below either did not resolve in Crossref or DataCite, or carried a retraction notice. Each one is shown with the registry record that put it there.
14 without a DOI — not checked. A reference deposited without a DOI is never matched by title or guessed at; it stays outside the checked set, and this line discloses that.
References needing attention
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does not resolve to a known work10.1002/(SICI)1096-987X(199909)20:12<1199::AID-JCC2>3.0.CO;2-8
does not resolve to a known work10.1002/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H
The 85 checked references that resolve
resolves10.1103/PhysRev.77.567
The Internal Diamagnetic Field Correction in Measurements of the Proton Magnetic Moment
resolves10.1103/PhysRev.86.243
Chemical Effects in Nuclear Magnetic Resonance and in Diamagnetic Susceptibility
resolves10.1007/s002149900011
Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin-spin coupling
resolves10.1021/jp040034j
A Theoretical Investigation of One-Bond Phosphorus−Phosphorus Indirect Nuclear Spin−Spin Coupling Tensors, <sup>1</sup><b>J</b>(<sup>31</sup>P,<sup>31</sup>P), Using Density Functional Theory
resolves10.1063/1.1861872
Leading-order relativistic effects on nuclear magnetic resonance shielding tensors
resolves10.1063/1.2181967
Erratum: “Leading-order relativistic effects on nuclear magnetic resonance shielding tensors” [J. Chem. Phys.
<b>122</b>
, 114107 (2005)]
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Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance
resolves10.1080/00268978700101071
A transparent interpretation of the relativistic contribution to the N.M.R. ‘heavy atom chemical shift’
resolves10.1063/1.3110602
Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches
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Publisher’s Note: “Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches” [J. Chem. Phys. 130, 144102 (2009)]
resolves10.1103/RevModPhys.34.87
Theory of Magnetic Properties of Molecules with Particular Emphasis on the Hydrogen Molecule
resolves10.1051/jphysrad:01937008010039700
Théorie quantique des courants interatomiques dans les combinaisons aromatiques
resolves10.1063/1.448625
Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors
resolves10.1063/1.3028047
Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. III. Introduction of gauge-including atomic orbitals and a finite-size nuclear model
resolves10.1063/1.3240198
Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory
resolves10.1246/bcsj.20100028
Dirac-Hartree-Fock Perturbation Calculation of Magnetic Shielding Using the External Field-Dependent Restricted Magnetic Balance Condition
resolves10.1063/1.3283036
Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals
resolves10.1063/1.3359849
Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals
resolves10.1063/1.479181
On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties
resolves10.1063/1.2736702
Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches
resolves10.1063/1.2837472
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
resolves10.1016/S0009-2614(99)00780-0
Dirac–Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides
resolves10.1016/S0009-2614(00)00375-4
Dirac–Fock calculations of the magnetic shielding constants of protons and heavy nuclei in XH2 (X=O, S, Se, and Te): a comparison with quasi-relativistic calculations
resolves10.1016/j.cplett.2005.03.147
Relativistic configuration interaction and coupled cluster methods using four-component spinors: Magnetic shielding constants of HX and CH3X (X = F, Cl, Br, I)
resolves10.1016/S0009-2614(98)00568-5
Relativistic, quantum electrodynamic and many-body effects in the water molecule
resolves10.1063/1.2777143
Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer
resolves10.1063/1.1771635
Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study
resolves10.1016/j.cplett.2006.06.099
Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6
resolves10.1063/1.1586912
Perturbational <i>ab initio</i> calculations of relativistic contributions to nuclear magnetic resonance shielding tensors
resolves10.1063/1.1534093
The Xe129 nuclear shielding tensor surfaces for Xe interacting with rare gas atoms
resolves10.1063/1.466508
An exact separation of the spin-free and spin-dependent terms of the Dirac–Coulomb–Breit Hamiltonian
resolves10.1063/1.1288371
Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation
resolves10.1063/1.1522407
Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers
resolves10.1016/j.chemphys.2004.10.011
Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2
resolves10.1002/qua.22065
Relativistic adiabatic time‐dependent density functional theory using hybrid functionals and noncollinear spin magnetization
resolves10.1063/1.1516805
Density-functional theory of linear and nonlinear time-dependent molecular properties
resolves10.1007/s002140050280
Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction
resolves10.1016/S0009-2614(99)01392-5
Relativistic core–valence correlation effects on molecular properties of the hydrogen halide molecules
resolves10.1006/adnd.1997.0751
DIRAC–FOCK ATOMIC ELECTRONIC STRUCTURE CALCULATIONS USING DIFFERENT NUCLEAR CHARGE DISTRIBUTIONS
resolves10.1139/p80-159
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
resolves10.1103/PhysRevB.33.8822
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
resolves10.1103/PhysRevB.34.7406
Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas
resolves10.1103/PhysRevB.33.8800
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
resolves10.1103/PhysRevB.40.3399
Erratum: Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
resolves10.1103/PhysRevA.38.3098
Density-functional exchange-energy approximation with correct asymptotic behavior
resolves10.1063/1.1590634
The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
resolves10.1063/1.464303
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
resolves10.1063/1.456153
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
resolves10.1007/s00214-003-0433-7
Relativistic and nonrelativistic finite nucleus optimized triple zeta basis sets for the 4p, 5p and 6p elements
resolves10.1007/s00214-006-0126-0
Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements
resolves10.1063/1.1545718
Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He–Rn: A way to absolute nuclear magnetic resonance shielding scales
resolves10.1002/jcc.20641
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models
resolves10.1063/1.1287056
Nuclear shielding constants by density functional theory with gauge including atomic orbitals
resolves10.1063/1.1581252
Assessment of density functional methods for nuclear magnetic resonance shielding calculations
resolves10.1063/1.1784777
A semiempirical generalized gradient approximation exchange-correlation functional
resolves10.1016/j.cplett.2004.04.108
GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods
resolves10.1063/1.1744199
Proton Magnetic Resonance Chemical Shift of Free (Gaseous) and Associated (Liquid) Hydride Molecules
resolves10.1016/j.comptc.2011.05.026
Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules
resolves10.1063/1.3553559
Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?
resolves10.1021/jp2052739
NMR Shielding Constants in PH<sub>3</sub>, Absolute Shielding Scale, and the Nuclear Magnetic Moment of <sup>31</sup>P
resolves10.1063/1.470860
Calculation of nuclear shielding constants and magnetizabilities of the hydrogen fluoride molecule
resolves10.1063/1.1669754
Vibrational Corrections to the Nuclear-Magnetic Shielding and Spin–Rotation Constants for Hydrogen Fluoride. Shielding Scale for 19F
resolves10.1063/1.472905
Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level
resolves10.1021/ja00776a006
Empirical evaluation of the individual elements in the nuclear diamagnetic shielding tensor by the atom dipole method
The 14 references without a DOI — listed, not checked
no DOI — not checkedCalculation of NMR and EPR Parameters: Theory and Applications
no DOI — not checkedSpin-interactions and the non-relativistic of electrodynamics
no DOI — not checkedTheoretical and Physical Aspects of Nuclear Shielding
no DOI — not checkedThe Variational Method in Quantum Chemistry
no DOI — not checkedAb Initio Relativistic Quantum Chemistry: Four-Components Good, Two-Components Bad!
no DOI — not checkedMagnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors
no DOI — not checked2023062522261590600_c45
no DOI — not checked2023062522261590600_c49
no DOI — not checked2023062522261590600_c58
no DOI — not checked2023062522261590600_c65
no DOI — not checked2023062522261590600_c67
no DOI — not checkedMolecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules
no DOI — not checkedNuclear Magnetic Resonance
no DOI — not checkedAb Initio Calculations of NMR Chemical Shielding
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