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Density Functional Theory and Perturbation Calculations on Some Lewis Acid−Base Complexes. A Systematic Study of Substitution Effects

✍ Scribed by Skancke, Anne; Skancke, P. N.


Book ID
118033099
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
235 KB
Volume
100
Category
Article
ISSN
0022-3654

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Calculation of NMR shielding tensors bas
✍ Georg Schreckenbach; Tom Ziegler 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 253 KB 👁 2 views

This article deals with the calculation of the shielding tensor of nuclear magnetic Ž . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ž . including atomic orbitals GIAO is given.