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Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of four-component and two-component (ZORA) methods
Vaida Arcisauskaité, Stefan Knecht,
Stephan P. A. Sauer
,
Lars Bo Stegeager Hemmingsen
Department of Chemistry
10
Citations (Scopus)
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Dive into the research topics of 'Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of four-component and two-component (ZORA) methods'. Together they form a unique fingerprint.
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Chemical Compounds
Electric Field Gradient
100%
Molecular Orbital
68%
Orbital
61%
Hamiltonian
56%
Bond Length
42%
Ligand
32%
Density Functional Theory
30%
Spin-Orbit Coupling
30%
Electron Particle
13%
Molecule
8%
Physics & Astronomy
molecular orbitals
74%
gradients
48%
electric fields
43%
approximation
39%
ligands
28%
density functional theory
21%
orbitals
19%
functionals
17%
mercury compounds
17%
cancellation
9%
atoms
9%
projection
7%
inclusions
7%
tensors
7%
orbits
6%
scalars
6%
deviation
6%
scaling
6%
nuclei
6%
predictions
5%
molecules
4%
performance
4%
electrons
3%