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Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 2, p. 024111
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 9/2018, Volume 2, Issue 35, pp. 2325 - 2333
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 35, pp. 23025 - 23033
By combining large basis and complete basis set (CBS) extrapolations of the coupled-cluster equilibrium geometry results with rovibrational and relativistic... 
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 02/2013, Volume 4, Issue 3, pp. 459 - 463
We demonstrate that the apparent disagreement between experimental determinations and four-component relativistic calculations of the absolute shielding... 
Spectroscopy, Photochemistry, and Excited States | spin-rotation constants | relativistic effects | NMR | nuclear magnetic moments | absolute shielding scales
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2015, Volume 143, Issue 16, p. 164311
We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and... 
Gold | Nuclear magnetic resonance--NMR | Mathematical analysis | Relativistic theory | Relativism | Density functional theory | Nuclear spin | Electron spin | Rotation | Nuclei | Relativistic effects | Magnetic shielding | VDP | Mathematics and natural science: 400 | Matematikk og Naturvitenskap: 400 | Chemistry: 440 | Kjemi: 440
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2016, Volume 116, Issue 19, pp. 1404 - 1412
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2014, Volume 118, Issue 40, pp. 9588 - 9595
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 01/2017, Volume 117, Issue 1, pp. 15 - 23
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2013, Volume 111, Issue 9-11, pp. 1355 - 1363
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, pp. 1576 - 1584
Ab initio nonrelativistic and four-component relativistic DFT (density functional theory) methods are combined to study the spin-rotation and absolute nuclear... 
ab initio | spin-rotation constants | relativistic effects | NMR shielding constants | RELATIVISTIC DOUBLE-ZETA | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TRIPLE-ZETA | BASIS-SETS | SPECTRUM | MONOCARBONYL | GEOMETRY | Relativism | Quantum theory | Nuclear magnetic resonance--NMR
Journal Article
European Journal of Organic Chemistry, ISSN 1434-193X, 08/2018, Volume 2018, Issue 27-28, pp. 3867 - 3874
Although the optimized reduction of perfluorocyclobutene with LiAlH4 gave a quantitative yield of the target 3,3,4,4‐tetrafluorocyclobut‐1‐ene, unoptimized... 
Fluorocyclobutenes | Computational chemistry | Small ring systems | Density functional calculations | NMR spectroscopy
Journal Article