(Q51701828)

10 April 2018

title

Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals. (English)

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10 April 2018

author

Stanislav Komorovsky

1

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10 April 2018

Michal Repisky

2

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10 April 2018

Vladimir G Malkin

4

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10 April 2018

author name string

Olga L Malkina

3

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language of work or name

English

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publication date

1 April 2010

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10 April 2018

Journal of Chemical Physics

published in

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10 April 2018

volume

132

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10 April 2018

issue

15

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10 April 2018

page(s)

154101

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10 April 2018

Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory.

cites work

1 reference

Relation between different variants of the generalized Douglas-Kroll transformation through sixth order.

21 January 2018

1 reference

An arbitrary order Douglas-Kroll method with polynomial cost.

21 January 2018

1 reference

Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".

21 January 2018

1 reference

A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation.

21 January 2018

1 reference

Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches.

21 January 2018

1 reference

Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation.

21 January 2018

1 reference

Four-component relativistic theory for nuclear magnetic shielding constants: the orbital decomposition approach.

21 January 2018

1 reference

Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

The Basis Set Convergence of Spin-Spin Coupling Constants Calculated by Density Functional Methods.

21 January 2018

1 reference

Exact decoupling of the Dirac Hamiltonian. I. General theory

21 January 2018

1 reference

On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties

21 January 2018

1 reference

Magnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors

21 January 2018

1 reference

DIRAC–FOCK ATOMIC ELECTRONIC STRUCTURE CALCULATIONS USING DIFFERENT NUCLEAR CHARGE DISTRIBUTIONS

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3359849

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10 April 2018

PubMed ID

20423162

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10 April 2018