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Initiation of Electro-Oxidation of CO on Pt Based Electrodes at Full Coverage Conditions Simulated by Ab Initio Electronic Structure Calculations

2004 ◽  
Vol 108 (28) ◽  
pp. 9888-9892 ◽  
Author(s):  
Barry D. Dunietz ◽  
Nenad M. Markovic ◽  
Phil N. Ross ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Oxidation Of Co ◽  
Full Coverage ◽  
Electro Oxidation ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

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

CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum

2000 ◽  
Vol 122 (6) ◽  
pp. 1098-1101 ◽  
Author(s):  
Carl R. Kemnitz ◽  
G. Barney Ellison ◽  
William L. Karney ◽  
Weston Thatcher Borden
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Energy Minimum ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure
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