Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory:  Application to a MnIII/MnIVModel Compound

Sebastian Sinnecker; Frank Neese; Louis Noodleman; Wolfgang Lubitz

doi:10.1021/ja0390202

Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIVModel Compound

Journal of the American Chemical Society ◽

10.1021/ja0390202 ◽

2004 ◽

Vol 126 (8) ◽

pp. 2613-2622 ◽

Cited By ~ 136

Author(s):

Sebastian Sinnecker ◽

Frank Neese ◽

Louis Noodleman ◽

Wolfgang Lubitz

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Transition Metal ◽

Transition Metal Complexes ◽

Density Functional ◽

Broken Symmetry ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Theory Application ◽

Electron Paramagnetic

Comparison of Experimental and Broken Symmetry Density Functional Theory Calculated Electron Paramagnetic Resonance Parameters for the Manganese Catalase Active Site in the Superoxidized MnIII/MnIV State

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b11649 ◽

2018 ◽

Vol 122 (11) ◽

pp. 2881-2890 ◽

Cited By ~ 1

Author(s):

Nathan J. Beal ◽

Thomas A. Corry ◽

Patrick J. O’Malley

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Active Site ◽

Density Functional ◽

Broken Symmetry ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Resonance Parameters ◽

Manganese Catalase ◽

Electron Paramagnetic

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10.1063/1.5078894 ◽

2018 ◽

Author(s):

Halil Ugur Tasdemir ◽

Ercan Türkkan

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Electron Paramagnetic Resonance Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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10.1021/ic1009797 ◽

2010 ◽

Vol 49 (19) ◽

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Cited By ~ 12

Author(s):

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Anders Døssing ◽

Erik D. Hedegård

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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2015 ◽

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John F. Boas ◽

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Craig M. Forsyth ◽

Elena Mashkina ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Electrochemical Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

Features of Parametric Point Nuclear Magnetic Resonance of Metals Implantation on Boron Nitride Nanotube by Density Functional Theory/Electron Paramagnetic Resonance

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2014.3653 ◽

2014 ◽

Vol 11 (11) ◽

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Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Electron Paramagnetic Resonance ◽

Magnetic Resonance ◽

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotube ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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10.1021/ic100870v ◽

2010 ◽

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Raymond F. De Hont ◽

Genqiang Xue ◽

Michael P. Hendrich ◽

Lawrence Que ◽

Emile L. Bominaar ◽

...

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Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Spin Transition ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Journal of the American Chemical Society ◽

10.1021/ja107793e ◽

2010 ◽

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Wolfgang Lubitz

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Active Site ◽

Density Functional ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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2009 ◽

Vol 113 (24) ◽

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Tatyana Polenova ◽

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Douglas J. Doren ◽

Michael J. Nash ◽

...

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Electron Paramagnetic Resonance ◽

Solid State ◽

Magnetic Resonance ◽

Density Functional ◽

Mixed Valence ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Electron Paramagnetic Resonance Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Electron Paramagnetic Resonance ◽

Solid State ◽

High Field ◽

Density Functional ◽

Paramagnetic Resonance ◽

Functional Theory ◽

X Ray ◽

Pentadentate Ligands ◽

Electron Paramagnetic