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

Density Functional ◽

Broken Symmetry ◽

Functional Theory ◽

Symmetry Approach ◽

Aminoxyl Radicals ◽

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 ◽

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 ◽

Broken Symmetry ◽

Ferromagnetic Coupling ◽

Functional Theory ◽

Symmetry Approach ◽

Coupling Behavior ◽

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 ◽

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 ◽

Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct400305h ◽

2013 ◽

Vol 9 (8) ◽

pp. 3429-3436 ◽

Cited By ~ 20

Author(s):

Esther Coulaud ◽

Jean-Paul Malrieu ◽

Nathalie Guihéry ◽

Nicolas Ferré

Keyword(s):

Density Functional ◽

Magnetic Coupling ◽

Broken Symmetry ◽

Additive Decomposition ◽

Functional Theory ◽

Physical Components

Magnetic exchange interactions in cyano-bridged MoIII binuclear complexes: Broken-symmetry and density functional theory calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.20381 ◽

2005 ◽

Vol 102 (2) ◽

pp. 165-173 ◽

Cited By ~ 6

Author(s):

Yi-Quan Zhang ◽

Cheng-Lin Luo ◽

Zhi Yu

Keyword(s):

Density Functional ◽

Exchange Interactions ◽

Broken Symmetry ◽

Binuclear Complexes ◽

Magnetic Exchange ◽

Functional Theory

Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05531d ◽

2015 ◽

Vol 17 (22) ◽

pp. 14375-14382 ◽

Cited By ~ 33

Author(s):

Nicolas Ferré ◽

Nathalie Guihéry ◽

Jean-Paul Malrieu

Keyword(s):

Density Functional ◽

Broken Symmetry ◽

Functional Theory ◽

Physically Based

This work proposes rigorous and physically based spin decontamination factors for broken-symmetry treatments of diradicals.

A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Metal Complexes ◽

Density Functional ◽

Functional Theory ◽

Joint Study