Resonating broken-symmetry approach to biradicals and polyradicals

International Journal of Quantum Chemistry ◽

10.1002/qua.21203 ◽

2006 ◽

Vol 106 (15) ◽

pp. 3303-3311 ◽

Author(s):

R. Takeda ◽

S. Yamanaka ◽

K. Yamaguchi

Keyword(s):

Broken Symmetry ◽

Symmetry Approach ◽

Broken Symmetry Approach

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The role of non-covalent interaction in the hexadentate coordination environment on the magnetic behavior of binuclear helical complex [Ni2(L)2]4+: A broken-symmetry approach

10.1016/j.poly.2016.11.021 ◽

2017 ◽

Vol 122 ◽

pp. 172-178 ◽

Author(s):

Keivan Akhtari ◽

Keyumars Hassanzadeh ◽

Seyed Amir Zarei ◽

Bahareh Fakhraei ◽

Ghazal Akhtari

Keyword(s):

Magnetic Behavior ◽

Broken Symmetry ◽

Coordination Environment ◽

Covalent Interaction ◽

Symmetry Approach ◽

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 ◽

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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Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh2(CH3COO)4(L)2] (L = H2O, Free): Broken Symmetry Approach

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20100128 ◽

2010 ◽

Vol 83 (12) ◽

pp. 1481-1488 ◽

Author(s):

Yusuke Kataoka ◽

Yasutaka Kitagawa ◽

Toru Saito ◽

Yasuyuki Nakanishi ◽

Toru Matsui ◽

...

Keyword(s):

Theoretical Study ◽

Broken Symmetry ◽

Chemical Bonds ◽

Symmetry Approach ◽

Electronic Configurations ◽

Broken Symmetry Approach

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Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199910)20:13<1391::aid-jcc6>3.0.co;2-j ◽

1999 ◽

Vol 20 (13) ◽

pp. 1391-1400 ◽

Author(s):

Eliseo Ruiz ◽

Joan Cano ◽

Santiago Alvarez ◽

Pere Alemany

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Coupling Constants ◽

Broken Symmetry ◽

Symmetry Approach ◽

Broken Symmetry Approach

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d-band excitations in II-VI semiconductors: A broken-symmetry approach to the core hole

Physical Review B ◽

10.1103/physrevb.52.13975 ◽

1995 ◽

Vol 52 (19) ◽

pp. 13975-13982 ◽

Author(s):

S. B. Zhang ◽

S.-H. Wei ◽

Alex Zunger

Keyword(s):

Broken Symmetry ◽

Core Hole ◽

The Core ◽

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 ◽

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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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 ◽

Author(s):

Christoph van Wüllen

Keyword(s):

Magnetic Anisotropy ◽

Density Functional ◽

Broken Symmetry ◽

Antiferromagnetic Coupling ◽

Density Functional Calculation ◽

Symmetry Approach ◽

Multinuclear Complexes ◽

Broken Symmetry Approach

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Magnetic Interactions in Alkyl Substituted Cyclohexane Diradical Systems: A Broken Symmetry Approach

The Journal of Physical Chemistry A ◽

10.1021/jp076654c ◽

2008 ◽

Vol 112 (15) ◽

pp. 3409-3413 ◽

Author(s):

Prasenjit Seal ◽

Swapan Chakrabarti

Keyword(s):

Magnetic Interactions ◽

Broken Symmetry ◽

Symmetry Approach ◽

Broken Symmetry Approach

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Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

The Journal of Physical Chemistry A ◽

10.1021/jp9711757 ◽

1997 ◽

Vol 101 (42) ◽

pp. 7860-7866 ◽

Author(s):

R. Caballol ◽

O. Castell ◽

F. Illas ◽

I. de P. R. Moreira ◽

J. P. Malrieu

Keyword(s):

Magnetic Coupling ◽

Broken Symmetry ◽

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 ◽

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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