Ab-initio study of active lone pair of Ge2+ cation in novel perovskite GeTiO3 compound

2012 ◽  
Author(s):  
M. F. M. Taib ◽  
M. K. Yaakob ◽  
M. S. A Rasiman ◽  
F. W Badrudin ◽  
O. H. Hassan ◽  
...  
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study

Theoretical ab initio study of lone pair and anion–π interactions in fluorinated tropolones

2012 ◽  
Vol 998 ◽  
pp. 20-25 ◽  
Author(s):  
Antonio Bauzá ◽  
David Quiñonero ◽  
Pere M. Deyà ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Π Interactions

Tuning aerogen bonds via anion-π or lone pair-π interaction: a comparative ab initio study

2017 ◽  
Vol 28 (4) ◽  
pp. 1255-1264 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Sara Qasemsolb
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study

Dependence of the lone pair of bismuth on coordination environment and pressure: An ab initio study on Cu4Bi5S10 and Bi2S3

2010 ◽  
Vol 183 (9) ◽  
pp. 2133-2143 ◽  
Author(s):  
Lars Arnskov Olsen ◽  
Javier López-Solano ◽  
Alberto García ◽  
Tonči Balić-Žunić ◽  
Emil Makovicky
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Coordination Environment

Concurrent aerogen bonding and lone pair/anion–π interactions in the stability of organoxenon derivatives: a combined CSD and ab initio study

2017 ◽  
Vol 19 (44) ◽  
pp. 30063-30068 ◽  
Author(s):  
Antonio Frontera ◽  
Antonio Bauzá
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Aim Analysis ◽  
Π Interactions ◽  
The Stability ◽  
Theoretical Results

We have studied the ability of organoxenon compounds to establish concurrent aerogen bonding and lone pair/anion–π interactions. In addition, NBO and AIM analysis have been carried out to further characterize the interactions discussed herein. Some CSD examples were found, giving reliability to the theoretical results presented.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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