Electron Paramagnetic Resonance and Mössbauer Spectroscopy and Density Functional Theory Analysis of a High-Spin FeIV–Oxo Complex

Rupal Gupta; David C. Lacy; Emile L. Bominaar; A. S. Borovik; Michael P. Hendrich

doi:10.1021/ja303224p

Electron Paramagnetic Resonance and Mössbauer Spectroscopy and Density Functional Theory Analysis of a High-Spin FeIV–Oxo Complex

Journal of the American Chemical Society ◽

10.1021/ja303224p ◽

2012 ◽

Vol 134 (23) ◽

pp. 9775-9784 ◽

Cited By ~ 48

Author(s):

Rupal Gupta ◽

David C. Lacy ◽

Emile L. Bominaar ◽

A. S. Borovik ◽

Michael P. Hendrich

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Mössbauer Spectroscopy ◽

High Spin ◽

Density Functional ◽

Mossbauer Spectroscopy ◽

Theory Analysis ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Faculty Opinions recommendation of Electron paramagnetic resonance and Mössbauer spectroscopy and density functional theory analysis of a high-spin Fe(IV)-oxo complex.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.719942928.793507620 ◽

2015 ◽

Author(s):

John T Groves

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Mössbauer Spectroscopy ◽

High Spin ◽

Density Functional ◽

Mossbauer Spectroscopy ◽

Theory Analysis ◽

Paramagnetic Resonance ◽

Functional Theory ◽

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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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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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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