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Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Calculation of NMR and EPR Parameters
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Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators
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Hydrogen‐like relativistic corrections for electric and magnetic hyperfine integrals
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Density Functional Methods in Chemistry
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Energy-adjustedab initio pseudopotentials for the second and third row transition elements
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Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
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Quantum electrodynamical corrections to the fine structure of helium
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Electronic structure calculations on workstation computers: The program system turbomole
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New algorithm for the optimization of geometries in local density functional theory
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Auxiliary basis sets to approximate Coulomb potentials
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A mean-field spin-orbit method applicable to correlated wavefunctions
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Study of the intensities and positions of allowed and forbidden hyperfine transitions in the EPR of Mn2+ doped in single crystals of Cd(CH3COO)2·3H2O
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EPR spectra of cobalt-centered free radicals obtained from HCo(CO)4 dissolved in krypton
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NMR - Basic Principles and Progress
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Theoretical Foundations of Electron Spin Resonance
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Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules
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Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?
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33S Hyperfine interactions in the single-crystal ESR spectra of (n-Bu4N)2 [63Cu(mnt)2]
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The calculation of NMR and ESR spectroscopy parameters using density functional theory
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Modern Density Functional Theory - A Tool for Chemistry
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Electronic Structures of Metal Pentacyanonitrosyls
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ESR and ENDOR of copper(II) complexes with nitrogen donors: probing parameters for prosthetic group modeling of superoxide dismutase
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Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory
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Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators
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Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes
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g- and A-Tensor Calculations in the Zero-Order Approximation for Relativistic Effects of Ni Complexes and Ni(CO)3H as Model Complexes for the Active Center of [NiFe]-Hydrogenase
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A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes
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An electron spin resonance study of matrix-isolated pentacarbonylmanganese(0). Formation from photolyzed pentacarbonylhydridomanganese(I)
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Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO
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An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds
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Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory
inferredcites →https://doi.org/10.1063/1.1636720openalex-snapshot
Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory
inferredcites →https://doi.org/10.1063/1.1670309openalex-snapshot
Bis(Thiosemicarbazone) and Other Nitrogen and Sulfur Ligated Complexes of Copper(II)
inferredcites →https://doi.org/10.1063/1.1744456openalex-snapshot
Electron Spin Resonance in Transition Metal Chelates. I. Copper (II) Bis-Acetylacetonate
inferredcites →https://doi.org/10.1063/1.1744457openalex-snapshot
Electron Spin Resonance in Transition Metal Chelates. II. Copper(II) Bis-Salicylaldehyde-Imine
inferredcites →https://doi.org/10.1063/1.440243openalex-snapshot
Hartree–Fock–Slater–LCAO calculations on the Cu(II) bis(dithiocarbamate) complex; magnetic coupling parameters and optical spectrum
inferredcites →https://doi.org/10.1063/1.442770openalex-snapshot
The EPR spectrum of a single crystal of chromium hexacarbonyl doped with Fe(CO)5
inferredcites →https://doi.org/10.1063/1.447629openalex-snapshot
An ESR study at 4 K of the reaction between H and Ni(CO)4
inferredcites →https://doi.org/10.1063/1.454045openalex-snapshot
ESR spectrum of I17O2: Asymmetric hyperfine tensor of 17O
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.467146openalex-snapshot
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
inferredcites →https://doi.org/10.1063/1.475164openalex-snapshot
Electron spin resonance matrix isolation studies of Al2716,17O, Ga69,7116,17O and In11516,17O: Observed hyperfine interactions compared with ab initio theoretical results
inferredcites →https://doi.org/10.1063/1.475889openalex-snapshot
Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects
inferredcites →https://doi.org/10.1063/1.477354openalex-snapshot
Microwave spectroscopy of the NBr radical in the X 3Σ− state
inferredcites →https://doi.org/10.1063/1.479938openalex-snapshot
Microwave spectrum of the NI radical in the X 3Σ− ground state
inferredcites →https://doi.org/10.1080/00268979300103121openalex-snapshot
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
inferredcites →https://doi.org/10.1093/oso/9780198551669.003.0001openalex-snapshot
Electronic Structure of Solids
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.33.8800openalex-snapshot
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot
Density-functional approximation for the correlation energy of the inhomogeneous electron gas

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