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

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

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 ◽

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

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 ◽

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

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 ◽

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

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 ◽

Broken Symmetry ◽

Ferromagnetic Coupling ◽

Functional Theory ◽

Symmetry Approach ◽

Coupling Behavior ◽

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 ◽

Density Functional Theory Calculations ◽

Broken Symmetry ◽

Functional Theory ◽

Symmetry Approach ◽

Aminoxyl Radicals ◽

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):

Magnetic Properties ◽

Theoretical Investigation ◽

Density Functional ◽

Broken Symmetry ◽

Functional Theory ◽

Symmetry Approach ◽

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):

Exchange Coupling ◽

Density Functional ◽

Broken Symmetry ◽

Functional Theory ◽

Symmetry Approach ◽

Coupling Behavior ◽

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):

Spin System ◽

Density Functional ◽

Broken Symmetry ◽

Basis Sets ◽

Functional Theory ◽

Symmetry Approach ◽

Aminoxyl Radicals ◽

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):

Exchange Interaction ◽

Density Functional ◽

Broken Symmetry ◽

Magnetic Exchange Interaction ◽

Magnetic Exchange ◽

Functional Theory ◽

Symmetry Approach ◽

Magnetic exchange cooperative effect of the bridges in μ-hydroxo and μ-acetato bridged chromium(III) dimers: a density functional theory coupling the broken-symmetry approach

Chemical Physics Letters ◽

10.1016/s0009-2614(02)01306-4 ◽

2002 ◽

Vol 364 (5-6) ◽

pp. 475-483 ◽

Cited By ~ 12

Author(s):

Qinghua Ren ◽

Zhida Chen ◽

Lei Zhang

Keyword(s):

Density Functional ◽

Cooperative Effect ◽

Broken Symmetry ◽

Magnetic Exchange ◽

Functional Theory ◽

Symmetry Approach ◽