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Optimized Basis sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d atoms Sc–Zn
Erik Donovan Hedegård, Jacob Kongsted,
Stephan P. A. Sauer
Department of Chemistry
50
Citations (Scopus)
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Dive into the research topics of 'Optimized Basis sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d atoms Sc–Zn'. Together they form a unique fingerprint.
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Chemical Compounds
Hyperfine Coupling
95%
ESR-hyperfine Coupling Constant
95%
EPR Spectroscopy
64%
Gaussian Type Orbital
60%
Molecular Orbital
33%
Electron Density
33%
Electron Particle
19%
Engineering & Materials Science
Paramagnetic resonance
100%
Atoms
76%
Tensors
48%
Set theory
47%
Molecular orbitals
41%
Carrier concentration
34%
Electrons
24%
Sand
21%
Physics & Astronomy
contraction
70%
electron paramagnetic resonance
67%
coefficients
39%
atoms
37%
tensors
36%
nuclei
31%
sands
26%
molecular orbitals
24%
functionals
23%
orbitals
17%
electrons
10%
interactions
9%