Assessment of density functional methods for nuclear magnetic resonance shielding calculations
about
Huntingtin exon 1 fibrils feature an interdigitated β-hairpin-based polyglutamine coreAb initio calculations of NMR chemical shifts.Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I).Communication: The absolute shielding scales of oxygen and sulfur revisited.Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation.Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants.A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved.Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the complete basis set limit by extrapolation?
P2860
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P2860
Assessment of density functional methods for nuclear magnetic resonance shielding calculations
description
im Juli 2003 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2003
@uk
name
Assessment of density function ...... sonance shielding calculations
@en
Assessment of density function ...... sonance shielding calculations
@nl
type
label
Assessment of density function ...... sonance shielding calculations
@en
Assessment of density function ...... sonance shielding calculations
@nl
prefLabel
Assessment of density function ...... sonance shielding calculations
@en
Assessment of density function ...... sonance shielding calculations
@nl
P2860
P356
P1476
Assessment of density function ...... sonance shielding calculations
@en
P2093
Gábor Magyarfalvi
Peter Pulay
P2860
P304
P356
10.1063/1.1581252
P407
P577
2003-07-15T00:00:00Z