scholarly journals The ab initio model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu+

1988 ◽  
Vol 89 (9) ◽  
pp. 5739-5746 ◽  
Author(s):  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Model Potential ◽  
Local Distortion ◽  
Crystalline Environment ◽  
Potential Representation

DFT and ab initio theoretical study for the CF3S+CO reaction

2011 ◽  
Vol 132 (1) ◽  
pp. 15-18 ◽  
Author(s):  
Yaru Pan ◽  
Yizhen Tang ◽  
Rongshun Wang
Keyword(s):  
Ab Initio ◽  
Theoretical Study

scholarly journals The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

2001 ◽  
Vol 114 (14) ◽  
pp. 6000-6006 ◽  
Author(s):  
Kyosuke Motegi ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential
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