25 research outputs found
Computational prediction of the 1H and 13C NMR chemical shifts for protonated alkylpyrroles:electron correlation and not solvation is the salvation
Get PDFBasis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2
Full text linkDirect observation of Mg<sup>2+</sup> complexes in ionic liquid solutions by <sup>31</sup>Mg β-NMR spectroscopy
No full textSpecial Issue on Nuclear Magnetic Resonance Spin-Spin Coupling Constants-Calculations and Measurements
No full textThe importance of nuclear magnetic resonance (NMR) spectroscopy for the determination of three dimensional structures of even biomolecules has again been emphasized by last years Nobel prize.[...
The rotational <i>g</i> factor of diatomic molecules in state <sup>1</sup>*Σ!<sup>+-</sup> or 0<sup>+</sup>
No full textThe coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin–spin coupling constant polarizability/reaction field approach to solvation
No full textBenchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPP(CC2, and SOPP(CCSD) versus CCSD
No full textOptimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn
No full text
