补助
发表于 2025-3-23 10:53:28
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dissent
发表于 2025-3-23 14:47:33
Efficient Implementation of the GIAO Method for Magnetic Properties: Theory and Application .F, .Si and .S in a wide variety of molecules and molecular systems containing a relatively large number of heavy atoms. Very good agreement has been found between the theoretically determined magnetic shielding properties and those obtained experimentally.
卵石
发表于 2025-3-23 20:46:35
Correlated and Gauge Invariant Calculations of Nuclear Shielding Constantsigher order electron correlation in the shielding calculations can be made. It is shown how the shielding constants are modified when correlation is computed within the second order polarization propagator approach (SOPPA).
interrupt
发表于 2025-3-24 00:33:14
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alabaster
发表于 2025-3-24 04:52:52
An Origin-Independent Theory for Calculation of NMR Shielding ConstantsA recently developed origin-independent theory for calculation of magnetic shielding constants is reviewed and applied in direct calculations for the first time. Comparisons are made with the usual (origin-dependent) approach in terms of basis set and correlation effects.
自负的人
发表于 2025-3-24 07:12:31
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洞察力
发表于 2025-3-24 12:19:53
https://doi.org/10.1007/978-94-011-1652-7NMR; Substitution; ab initio calculation; ceramic; chemistry; formation; gas; geochemistry; isotope; metals; m
bleach
发表于 2025-3-24 18:31:16
Applications of Dipolar NMR Spectroscopy in Characterizing Nitrogen and Phosphorus Shielding Tensorsthe theoretical basis of the technique, results from the authors’ laboratory are presented. Nitrogen shielding tensors in several compounds containing two-coordinate nitrogen functional groups are characterized and compared to those calculated for related model compounds using the localized orbital-local origin (LORG) method.
grenade
发表于 2025-3-24 19:24:01
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Irrepressible
发表于 2025-3-25 00:29:00
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