scholarly journals A Comparison of Experimental and Broken Symmetry Density Functional Theory (BS-DFT) Calculated Electron Paramagnetic Resonance (EPR) Parameters for Intermediates Involved in the S2 to S3 State Transition of Nature’s Oxygen Evolving Complex

2018 ◽  
Vol 122 (4) ◽  
pp. 1394-1407 ◽  
Author(s):  
Nathan J. Beal ◽  
Thomas A. Corry ◽  
Patrick J. O’Malley
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Transition ◽  
Broken Symmetry ◽  
Oxygen Evolving Complex ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Epr Parameters ◽  
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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