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

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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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Electron paramagnetic resonance study of Gabapentin and Pregabalin molecules with density functional theory

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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Electron Paramagnetic Resonance Studies of Nitrosyl and Thionitrosyl and Density Functional Theory Studies of Nitrido, Nitrosyl, Thionitrosyl, and Selenonitrosyl Complexes of Chromium

Inorganic Chemistry ◽

10.1021/ic1009797 ◽

2010 ◽

Vol 49 (19) ◽

pp. 8769-8778 ◽

Cited By ~ 12

Author(s):

Johannes R. Dethlefsen ◽

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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Redox Levels of a closo-Osmaborane: A Density Functional Theory, Electron Paramagnetic Resonance and Electrochemical Study

Inorganic Chemistry ◽

10.1021/ic503027g ◽

2015 ◽

Vol 54 (9) ◽

pp. 4292-4302 ◽

Cited By ~ 2

Author(s):

Alexandr N. Simonov ◽

John F. Boas ◽

Melissa A. Skidmore ◽

Craig M. Forsyth ◽

Elena Mashkina ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Electrochemical Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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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) ◽

pp. 2393-2398

Author(s):

F. Mollaamin

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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Mössbauer, Electron Paramagnetic Resonance, and Density Functional Theory Studies of SyntheticS=1/2FeIII−O−FeIV═O Complexes. Superexchange-Mediated Spin Transition at the FeIV═O Site

Inorganic Chemistry ◽

10.1021/ic100870v ◽

2010 ◽

Vol 49 (18) ◽

pp. 8310-8322 ◽

Cited By ~ 17

Author(s):

Raymond F. De Hont ◽

Genqiang Xue ◽

Michael P. Hendrich ◽

Lawrence Que ◽

Emile L. Bominaar ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Spin Transition ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Advanced Electron Paramagnetic Resonance and Density Functional Theory Study of a {2Fe3S} Cluster Mimicking the Active Site of [FeFe] Hydrogenase

Journal of the American Chemical Society ◽

10.1021/ja107793e ◽

2010 ◽

Vol 132 (49) ◽

pp. 17578-17587 ◽

Cited By ~ 16

Author(s):

Alexey Silakov ◽

Jennifer L. Shaw ◽

Eduard J. Reijerse ◽

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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Identification of Mixed Valence Vanadium in ETS-10 Using Electron Paramagnetic Resonance, 51V Solid-State Nuclear Magnetic Resonance, and Density Functional Theory Studies

The Journal of Physical Chemistry C ◽

10.1021/jp902275f ◽

2009 ◽

Vol 113 (24) ◽

pp. 10477-10484 ◽

Cited By ~ 13

Author(s):

Kristopher Ooms ◽

Tatyana Polenova ◽

Anne-Marie Shough ◽

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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Density Functional Theory and Electron Paramagnetic Resonance Study on the Effect of N−F Codoping of TiO2

Chemistry of Materials ◽

10.1021/cm703636s ◽

2008 ◽

Vol 20 (11) ◽

pp. 3706-3714 ◽

Cited By ~ 161

Author(s):

C. Di Valentin ◽

E. Finazzi ◽

G. Pacchioni ◽

A. Selloni ◽

S. Livraghi ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Electron Paramagnetic Resonance Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Syntheses, X-ray Structures, Solid State High-Field Electron Paramagnetic Resonance, and Density-Functional Theory Investigations on Chloro and Aqua MnIIMononuclear Complexes with Amino-Pyridine Pentadentate Ligands

Inorganic Chemistry ◽

10.1021/ic801943n ◽

2008 ◽

Vol 47 (23) ◽

pp. 11444-11444 ◽

Cited By ~ 1

Author(s):

Christelle Hureau ◽

Sihem Groni ◽

Régis Guillot ◽

Geneviève Blondin ◽

Carole Duboc ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Solid State ◽

High Field ◽

Density Functional ◽

Paramagnetic Resonance ◽

Functional Theory ◽

X Ray ◽

Pentadentate Ligands ◽

Electron Paramagnetic

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