Broken Symmetry Approach to Density Functional Calculation of Magnetic Anisotropy or Zero Field Splittings for Multinuclear Complexes with Antiferromagnetic Coupling†

Christoph van Wüllen

doi:10.1021/jp902823m

Broken Symmetry Approach to Density Functional Calculation of Magnetic Anisotropy or Zero Field Splittings for Multinuclear Complexes with Antiferromagnetic Coupling†

The Journal of Physical Chemistry A ◽

10.1021/jp902823m ◽

2009 ◽

Vol 113 (43) ◽

pp. 11535-11540 ◽

Cited By ~ 22

Author(s):

Christoph van Wüllen

Keyword(s):

Magnetic Anisotropy ◽

Density Functional ◽

Broken Symmetry ◽

Antiferromagnetic Coupling ◽

Zero Field ◽

Density Functional Calculation ◽

Symmetry Approach ◽

Multinuclear Complexes ◽

Broken Symmetry Approach

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Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions

The Journal of Chemical Physics ◽

10.1063/1.4828727 ◽

2013 ◽

Vol 139 (18) ◽

pp. 184110 ◽

Cited By ~ 19

Author(s):

Eva M. V. Kessler ◽

Sebastian Schmitt ◽

Christoph van Wüllen

Keyword(s):

Density Functional ◽

Exchange Interactions ◽

Broken Symmetry ◽

Zero Field ◽

Density Functional Calculation ◽

Symmetry Approach ◽

Anisotropic Exchange ◽

Broken Symmetry Approach

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Magnetic Exchange Interactions in Oxo-Bridged Diiron(III) Systems: Density Functional Calculations Coupling the Broken Symmetry Approach

The Journal of Physical Chemistry A ◽

10.1021/jp010864m ◽

2001 ◽

Vol 105 (42) ◽

pp. 9710-9716 ◽

Cited By ~ 55

Author(s):

Zhida Chen ◽

Zhitao Xu ◽

Lei Zhang ◽

Feng Yan ◽

Zhenyang Lin

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Exchange Interactions ◽

Broken Symmetry ◽

Magnetic Exchange ◽

Symmetry Approach ◽

Broken Symmetry Approach

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Ab Initio (Density Functional) Study of the Exchange Coupling Constant in Di-μ-oxo-Bridged Copper(II) Dimers: A Valence Bond/Broken Symmetry Approach

The Journal of Physical Chemistry A ◽

10.1021/jp993535r ◽

2000 ◽

Vol 104 (10) ◽

pp. 2091-2097 ◽

Cited By ~ 39

Author(s):

Catherine Blanchet-Boiteux ◽

Jean-Marie Mouesca

Keyword(s):

Ab Initio ◽

Exchange Coupling ◽

Density Functional ◽

Valence Bond ◽

Broken Symmetry ◽

Functional Study ◽

Coupling Constant ◽

Density Functional Study ◽

Symmetry Approach ◽

Broken Symmetry Approach

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Ferromagnetic Coupling Behavior in Oxo-Bridged Binuclear Bis(η5-cyclopentadienyl)titanium(III) Complex (Cp2Ti)2(μ-O): A Density Functional Theory Combined with Broken-Symmetry Approach

The Journal of Physical Chemistry A ◽

10.1021/jp014368+ ◽

2002 ◽

Vol 106 (25) ◽

pp. 6161-6166 ◽

Cited By ~ 17

Author(s):

Qinghua Ren ◽

Zhida Chen ◽

Jie Ren ◽

Haiyan Wei ◽

Wentao Feng ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Broken Symmetry ◽

Ferromagnetic Coupling ◽

Functional Theory ◽

Symmetry Approach ◽

Coupling Behavior ◽

Broken Symmetry Approach

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Redox-modulated switching of ferro to antiferromagnetic coupling in endohedral fullerenes: A broken-symmetry approach

Synthetic Metals ◽

10.1016/j.synthmet.2017.03.001 ◽

2017 ◽

Vol 227 ◽

pp. 1-10 ◽

Cited By ~ 1

Author(s):

Keivan Akhtari ◽

Keyumars Hassanzadeh ◽

Bahareh Fakhraei ◽

Ghazal Akhtari

Keyword(s):

Broken Symmetry ◽

Antiferromagnetic Coupling ◽

Endohedral Fullerenes ◽

Symmetry Approach ◽

Broken Symmetry Approach

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Broken symmetry approach and density functional theory calculations for heterospin system consisting of copper(II) and aminoxyl radicals

Chemical Physics ◽

10.1016/j.chemphys.2006.07.042 ◽

2006 ◽

Vol 330 (1-2) ◽

pp. 82-89 ◽

Cited By ~ 15

Author(s):

Elnoor A.A. Noh ◽

Jingping Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Broken Symmetry ◽

Functional Theory ◽

Symmetry Approach ◽

Aminoxyl Radicals ◽

Broken Symmetry Approach

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Theoretical investigation of magnetic properties of a heterospin system consisting of manganese(II) [Mn(hfac)2(4NOPy)2]: A broken symmetry approach combined with density functional theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.07.018 ◽

2008 ◽

Vol 867 (1-3) ◽

pp. 33-38 ◽

Cited By ~ 7

Author(s):

Elnoor Abbakar Abdelrahman Noh ◽

Jingping Zhang

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Theoretical Investigation ◽

Density Functional ◽

Broken Symmetry ◽

Functional Theory ◽

Symmetry Approach ◽

Broken Symmetry Approach

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Exchange coupling behavior of cyano-bridged binuclear Fe(iii)–Ni(ii) complexes: a density functional theory combined with broken-symmetry approach

New Journal of Chemistry ◽

10.1039/b508802j ◽

2005 ◽

Vol 29 (10) ◽

pp. 1285 ◽

Cited By ~ 13

Author(s):

Yi-Quan Zhang ◽

Cheng-Lin Luo ◽

Zhi Yu

Keyword(s):

Density Functional Theory ◽

Exchange Coupling ◽

Density Functional ◽

Broken Symmetry ◽

Functional Theory ◽

Symmetry Approach ◽

Coupling Behavior ◽

Broken Symmetry Approach

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Broken symmetry approach and density functional theory investigation on hetero-spin system consisting of copper(II) and aminoxyl radicals: Comparison and reliability of different basis sets approaches

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.11.002 ◽

2009 ◽

Vol 896 (1-3) ◽

pp. 54-62 ◽

Cited By ~ 5

Author(s):

Elnoor Abbakar Abdelrahman Noh ◽

Jingping Zhang

Keyword(s):

Density Functional Theory ◽

Spin System ◽

Density Functional ◽

Broken Symmetry ◽

Basis Sets ◽

Functional Theory ◽

Symmetry Approach ◽

Aminoxyl Radicals ◽

Broken Symmetry Approach

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Magnetic exchange interaction in the μ-hydroxo bridged vanadium(IV) dimers: a density functional theory combined with broken-symmetry approach

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00909-5 ◽

2001 ◽

Vol 345 (3-4) ◽

pp. 353-360 ◽

Cited By ~ 16

Author(s):

Lei Zhang ◽

Zhida Chen

Keyword(s):

Density Functional Theory ◽

Exchange Interaction ◽

Density Functional ◽

Broken Symmetry ◽

Magnetic Exchange Interaction ◽

Magnetic Exchange ◽

Functional Theory ◽

Symmetry Approach ◽

Broken Symmetry Approach

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