scholarly journals Ab initio electronic structure calculations of entire blue copper azurins

2018 ◽  
Vol 20 (48) ◽  
pp. 30392-30402 ◽  
Author(s):  
Carlos Romero-Muñiz ◽  
María Ortega ◽  
J. G. Vilhena ◽  
I. Díez-Pérez ◽  
Juan Carlos Cuevas ◽  
...  
Keyword(s):  
Pseudomonas Aeruginosa ◽  
Electronic Structure ◽  
Amino Acid ◽  
Ab Initio ◽  
Theoretical Study ◽  
Electronic Structure Calculations ◽  
Single Amino Acid ◽  
Blue Copper ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

We present a theoretical study of the blue-copper azurin extracted from Pseudomonas aeruginosa and several of its single amino acid mutants.

Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al

2011 ◽  
Vol 509 (17) ◽  
pp. 5230-5237 ◽  
Author(s):  
Altaf Hussain ◽  
Sitaram Aryal ◽  
Paul Rulis ◽  
M. Arshad Choudhry ◽  
Jun Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure
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