scholarly journals Comparison between Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters of the S2 State of the Oxygen-Evolving Complex of Photosystem II in Its Native (Calcium) and Strontium-Substituted Form

2017 ◽  
Vol 121 (50) ◽  
pp. 11273-11283 ◽  
Author(s):  
Nathan J. Beal ◽  
Thomas A. Corry ◽  
Patrick J. O’Malley
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Broken Symmetry ◽  
Oxygen Evolving Complex ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Epr Parameters ◽  
S2 State ◽  
Oxygen Evolving ◽  
Electron Paramagnetic

The Interplay of manganese and nitrate in hydroxyapatite nanoparticles as revealed by pulsed EPR and DFT

2015 ◽  
Vol 17 (31) ◽  
pp. 20331-20337 ◽  
Author(s):  
Marat Gafurov ◽  
Timur Biktagirov ◽  
Georgy Mamin ◽  
Elena Klimashina ◽  
Valery Putlayev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hydroxyapatite Nanoparticles ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Pulsed Epr ◽  
Pulsed Electron Paramagnetic Resonance ◽  
Electron Paramagnetic ◽  
Oppositely Charged

The interplay of oppositely charged substitutions in the structure of hydroxyapatite nanopowders is investigated by pulsed electron paramagnetic resonance and ab initio density functional theory calculations.

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

2015 ◽  
Vol 54 (9) ◽  
pp. 4292-4302 ◽  
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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