Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory

Density Functional ◽

Resonance Spectroscopy ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Atomic Orbitals ◽

Free radicals generated during oxidation of green tea polyphenols: Electron paramagnetic resonance spectroscopy combined with density functional theory calculations

Free Radical Biology and Medicine ◽

10.1016/j.freeradbiomed.2009.01.004 ◽

2009 ◽

Vol 46 (8) ◽

pp. 1076-1088 ◽

Cited By ~ 57

Author(s):

Joyce Ferreira Severino ◽

Bernard A. Goodman ◽

Christopher W.M. Kay ◽

Klaus Stolze ◽

Daniel Tunega ◽

...

Keyword(s):

Density Functional ◽

Density Functional Theory Calculations ◽

Green Tea Polyphenols ◽

Resonance Spectroscopy ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Determination of the Complete Spin Density Distribution in13C-Labeled Protein-Bound Radical Intermediates Using Advanced 2D Electron Paramagnetic Resonance Spectroscopy and Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b10036 ◽

2017 ◽

Vol 121 (44) ◽

pp. 10256-10268 ◽

Cited By ~ 6

Author(s):

Alexander T. Taguchi ◽

Patrick J. O’Malley ◽

Colin A. Wraight ◽

Sergei A. Dikanov

Keyword(s):

Density Functional ◽

Resonance Spectroscopy ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Radical Intermediates ◽

A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy

Journal of Materials Chemistry ◽

10.1039/b719364e ◽

2008 ◽

Vol 18 (24) ◽

pp. 2798 ◽

Cited By ~ 18

Author(s):

K. G. Godinho ◽

G. W. Watson ◽

A. Walsh ◽

A. J. H. Green ◽

D. J. Payne ◽

...

Keyword(s):

Electronic Structures ◽

Density Functional ◽

Resonance Spectroscopy ◽

Paramagnetic Resonance ◽

Functional Theory ◽

X Ray ◽

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 ◽

Electron Paramagnetic Resonance Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

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 ◽

Paramagnetic Resonance ◽

Functional Theory ◽

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 ◽

Electrochemical Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

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):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotube ◽

Paramagnetic Resonance ◽

Functional Theory ◽

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 ◽

Spin Transition ◽

Paramagnetic Resonance ◽

Functional Theory ◽

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):

Active Site ◽

Density Functional ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

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):

Nuclear Magnetic Resonance ◽

Solid State ◽

Magnetic Resonance ◽

Density Functional ◽

Mixed Valence ◽

Paramagnetic Resonance ◽

Functional Theory ◽