Comparative study of some SN2 reactions through ab initio calculations

1972 ◽  
Vol 94 (19) ◽  
pp. 6730-6738 ◽  
Author(s):  
A. Dedieu ◽  
A. Veillard
Keyword(s):  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Sn2 Reactions

scholarly journals Boltzmann equations and ab initio calculations: comparative study of cubic and wurtzite CdSe

SpringerPlus ◽  
2015 ◽  
Vol 4 (1) ◽  
Author(s):  
A. Abbassi ◽  
Z. Zarhri ◽  
Ch. Azahaf ◽  
H. Ez-Zahraouy ◽  
A. Benyoussef
Keyword(s):  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Boltzmann Equations

A Comparative Study of GaAsO4 Polymorphs: ab initio Calculations on High-pressure Forms

2008 ◽  
Vol 63 (6) ◽  
pp. 668-672 ◽  
Author(s):  
Elena Arroyo y de Dompablo ◽  
Emilio Morán
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Relative Stability ◽  
First Principles Calculations ◽  
Pressure Behavior ◽  
Hexagonal Form ◽  
Pressure Phase

First-principles calculations were performed to compare the relative stability and high-pressure behavior of four different GaAsO4 polymorphs: the ordinary-pressure phase (berlinite, α-quartzlike) and three high-pressure phases: the β -VCrO4-like, the rutile-like and a new hexagonal form, recently discovered and related to rutile.

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