(Q58223903)

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Four-component relativistic DFT calculations of77Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium molecules

article published in 2015

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scholarly article

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Four-component relativistic DFT calculations of77Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium molecules (English)

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Leonid B Krivdin

2

object named as

Leonid B. Krivdin

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author name string

Yury Yu. Rusakov

1

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publication date

1 July 2015

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Journal of Computational Chemistry

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36

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23

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1756-1762

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MP2 calculation of (77) Se NMR chemical shifts taking into account relativistic corrections.

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A Collective Description of Electron Interactions: II. CollectivevsIndividual Particle Aspects of the Interactions

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A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas

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Full four-component relativistic calculations of the one-bond77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides

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Relativistic effects in the one-bond spin-spin coupling constants involving selenium

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Stereochemical behavior of geminal and vicinal77Se-13C spin-spin coupling constants studied at the SOPPA(CC2) level taking into account relativistic corrections

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Density-functional thermochemistry. III. The role of exact exchange

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

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

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Generalized Gradient Approximation Made Simple

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Rationale for mixing exact exchange with density functional approximations

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NMR nomenclature. Nuclear spin properties and conventions for chemical shifts (IUPAC Recommendations 2001)

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Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

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The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

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Quantum mechanical continuum solvation models.

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: XII. Calculation of the 13C NMR chemical shifts of fluoromethanes at the DFT level

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: XIV. Solvation effects in calculations of chemical shifts in 13C NMR spectra of chlorine-containing compounds

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Solvent effects in the GIAO-DFT calculations of the 15N NMR chemical shifts of azoles and azines.

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Calculations of 29Si NMR shifts of organylsilanes by DFT taking into account solvent effects and relativistic corrections

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Relativistic environmental effects in (29)Si NMR chemical shifts of halosilanes: light nucleus, heavy environment

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Towards the versatile DFT and MP2 computational schemes for 31P NMR chemical shifts taking into account relativistic corrections.

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

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Identifiers

10.1002/JCC.23993

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DBLP publication ID

journals/jcc/RusakovK15

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DBLP Dataset 2021-01-02

28 January 2021

PubMed publication ID

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