Density Functional Theory Study of the Electron Paramagnetic Resonance Parameters and the Magnetic Circular Dichroism Spectrum for Model Compounds of Dimethyl Sulfoxide Reductase

2010 ◽  
Vol 49 (4) ◽  
pp. 1566-1576 ◽  
Author(s):  
Elizabeth Hernandez-Marin ◽  
Michael Seth ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Density Functional Theory Study ◽  
Model Compounds ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Magnetic Circular Dichroism Spectrum ◽  
Dimethyl Sulfoxide Reductase ◽  
Electron Paramagnetic

The photoactive nitrogen impurity in nitrogen-doped zirconium titanate (N-ZrTiO4): a combined electron paramagnetic resonance and density functional theory study

2017 ◽  
Vol 5 (25) ◽  
pp. 13062-13071 ◽  
Author(s):  
Valeria Polliotto ◽  
Elisa Albanese ◽  
Stefano Livraghi ◽  
Gianfranco Pacchioni ◽  
Elio Giamello
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Zirconium Titanate ◽  
Density Functional Theory Study ◽  
Paramagnetic Resonance ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Impurity ◽  
Electron Paramagnetic ◽  
Paramagnetic Centres

Nitrogen insertion in ZrTiO4 introduces photosensitive paramagnetic centres altering the magnetic and the optical properties of the bare material.

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.

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