ChemInform Abstract: The ab initio Model Potential Representation of the Crystalline Environment. Theoretical Study of the Local Distortion on NaCl:Cu+

ChemInform ◽  
1989 ◽  
Vol 20 (7) ◽  
Author(s):  
Z. BARANDIARAN ◽  
L. 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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