(Q45919197)

17 December 2017

title

Electron correlation and relativistic effects in the secondary NMR isotope shifts of CSe2. (English)

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17 December 2017

author

Perttu Lantto

series ordinal

1

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17 December 2017

Juha Vaara

series ordinal

3

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17 December 2017

author name string

Sanna Kangasvieri

series ordinal

2

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17 December 2017

language of work or name

English

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publication date

1 October 2013

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17 December 2017

Physical Chemistry Chemical Physics

published in

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17 December 2017

volume

15

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17 December 2017

issue

40

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17 December 2017

page(s)

17468-17478

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17 December 2017

Recent advances in wave function-based methods of molecular-property calculations

cites work

1 reference

https://api.crossref.org/works/10.1039%2FC3CP51904J

Thermal effects and vibrational corrections to transition metal NMR chemical shifts

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Density functional computation of 49Ti NMR chemical shifts.

21 January 2018

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Computational (59)Co NMR Spectroscopy: Beyond Static Molecules

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21 January 2018

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Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH.

21 January 2018

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Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach.

21 January 2018

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Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects

21 January 2018

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NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach

21 January 2018

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

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

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Simulations of 129Xe NMR chemical shift of atomic xenon dissolved in liquid benzene

21 January 2018

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Pure bending dynamics in the acetylene X̃ 1Σg+ state up to 15 000 cm−1 of internal energy

21 January 2018

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Experimental and quantum-chemical determination of the2H quadrupole coupling tensor in deuterated benzenes

21 January 2018

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21 January 2018

Identifiers

DOI

10.1039/C3CP51904J

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17 December 2017

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17 December 2017