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The ab initio crystal structure solution of proteins by direct methods. I. Feasibility

✍ Scribed by Giacovazzo, C. ;Siliqi, D. ;Ralph, A.


Book ID
114513768
Publisher
International Union of Crystallography
Year
1994
Tongue
English
Weight
857 KB
Volume
50
Category
Article
ISSN
0108-7673

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✍ Ulrich Meier; Christoph Van WΓΌllen; Michael Schindler πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 807 KB

A direct method for the ab initio calculation of the magnetic susceptibility and chemical shielding tensors based on the individual gauge for localized molecular orbitals (IGLO) formalism is introduced. "Direct" in this context means we avoid storing the two-electron repulsion integrals in favor of