A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

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http://www.wikidata.org/entity/Q48196081
Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene DerivativesOn the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method.Electron correlation and relativistic effects in the secondary NMR isotope shifts of CSe2.Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.MP2 calculation of (77) Se NMR chemical shifts taking into account relativistic corrections.Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel.Relativistic calculations of magnetic resonance parameters: background and some recent developments.Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach.Exact two-component relativistic theory for NMR parameters: general formulation and pilot application.On the significant relativistic heavy atom effect on 13C NMR chemical shifts of β- and γ-carbons in seleno- and telluroketonesOn the HALA effect in the NMR carbon shielding constants of the compounds containing heavy p-elements
P2860

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

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http://www.wikidata.org/entity/Q48196081
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2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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2012年学术文章
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2012年学术文章
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2012年學術文章
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name
A simple scheme for magnetic b ...... constants in a Gaussian basis.
@en
A simple scheme for magnetic b ...... constants in a Gaussian basis.
@nl
type
label
A simple scheme for magnetic b ...... constants in a Gaussian basis.
@en
A simple scheme for magnetic b ...... constants in a Gaussian basis.
@nl
prefLabel
A simple scheme for magnetic b ...... constants in a Gaussian basis.
@en
A simple scheme for magnetic b ...... constants in a Gaussian basis.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P356
P1433
P1476
A simple scheme for magnetic b ...... constants in a Gaussian basis.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698