Quantum Chemical Calculations of NMR and EPR Parameters: Journal of Computational Chemistry: Vol 20, No 12

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Journal of Computational Chemistry: Volume 20, Issue 12

Special Issue:Quantum Chemical Calculations of NMR and EPR Parameters

Foreword

Relativistic corrections to magnetic properties

NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O

Fully relativistic description of static magnetic hyperfine interaction in magnetic and nonmagnetic solids

Theoretical study of a vanadate peptide complex

Full four-component relativistic calculations of NMR shielding and indirect spin–spin coupling tensors in hydrogen halides

Ab initio coupled Hartree–Fock study of the Bloembergen effect on paramagnetic systems: SiH₃ radical

Solvent effects on the NMR parameters of H₂S and HCN

Hybrid density functional studies of a bacteriopheophytin a model and its anion radical form: Geometry, spin densities, and hyperfine couplings

Comparison of density functional theory models' ability to reproduce experimental ¹³C-NMR shielding values

The role of π-type nonbonding orbitals for spin–orbit induced NMR chemical shifts: DFT study of ¹³C and ¹⁹F shifts in the series CF₃IF_n (n=0, 2, 4, 6)

Correlated response calculations of the spin–orbit interaction contribution to nuclear spin–spin couplings

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Journal of Computational Chemistry: Volume 20, Issue 12

Special Issue:Quantum Chemical Calculations of NMR and EPR Parameters

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Foreword

Relativistic corrections to magnetic properties

NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O

Fully relativistic description of static magnetic hyperfine interaction in magnetic and nonmagnetic solids

Theoretical study of a vanadate peptide complex

Full four-component relativistic calculations of NMR shielding and indirect spin–spin coupling tensors in hydrogen halides

Ab initio coupled Hartree–Fock study of the Bloembergen effect on paramagnetic systems: SiH3 radical

Solvent effects on the NMR parameters of H2S and HCN

Hybrid density functional studies of a bacteriopheophytin a model and its anion radical form: Geometry, spin densities, and hyperfine couplings

Comparison of density functional theory models' ability to reproduce experimental 13C-NMR shielding values

The role of π-type nonbonding orbitals for spin–orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n=0, 2, 4, 6)

Correlated response calculations of the spin–orbit interaction contribution to nuclear spin–spin couplings

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Ab initio coupled Hartree–Fock study of the Bloembergen effect on paramagnetic systems: SiH₃ radical

Solvent effects on the NMR parameters of H₂S and HCN

Comparison of density functional theory models' ability to reproduce experimental ¹³C-NMR shielding values

The role of π-type nonbonding orbitals for spin–orbit induced NMR chemical shifts: DFT study of ¹³C and ¹⁹F shifts in the series CF₃IF_n (n=0, 2, 4, 6)