Conformations of 2,4-Dichloropentane and 2,4,6-Trichloroheptane and a Force Field for Poly(vinyl chloride) Based upon ab Initio Electronic Structure Calculations

1995 ◽  
Vol 99 (1) ◽  
pp. 164-172 ◽  
Author(s):  
Grant D. Smith ◽  
Peter J. Ludovice ◽  
Richard L. Jaffe ◽  
Do Y. Yoon
Keyword(s):  
Electronic Structure ◽  
Force Field ◽  
Ab Initio ◽  
Vinyl Chloride ◽  
Electronic Structure Calculations ◽  
Poly Vinyl Chloride ◽  
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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