Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations

2005 ◽  
Vol 102 (5) ◽  
pp. 775-784 ◽  
Author(s):  
Yuri Alexeev ◽  
Theresa L. Windus ◽  
Chang-Guo Zhan ◽  
David A. Dixon
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
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
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