Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models (Q43508034)

24 November 2017

title

Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models (English)

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24 November 2017

6

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Frédéric Gendron

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Hélène Bolvin

object named as

Hélène Bolvin

5

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author name string

Dayán Páez-Hernández

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24 November 2017

François-Paul Notter

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Ben Pritchard

4

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24 November 2017

language of work or name

English

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publication date

21 May 2014

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Chemistry—A European Journal

24 November 2017

published in

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volume

20

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issue

26

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page(s)

7994-8011

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Determining relative f and d orbital contributions to M-Cl covalency in MCl6(2-) (M = Ti, Zr, Hf, U) and UOCl5(-) using Cl K-edge X-ray absorption spectroscopy and time-dependent density functional theory

24 November 2017

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Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange

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Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case.

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Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient

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Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

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The generalized Douglas–Kroll transformation

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21 January 2018

Identifiers

DOI

10.1002/CHEM.201305039

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24 November 2017

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