Se2TiO6E2 Ternary Oxide Characteristic of Isolated TiO6 Octahedra with the Shear Effect of SeIVE Electron Lone Pair (E): Combined Crystal Chemistry and ab Initio Study

2020 ◽  
Vol 124 (23) ◽  
pp. 12281-12285
Author(s):  
Samir F. Matar
Keyword(s):  
Ab Initio ◽  
Crystal Chemistry ◽  
Lone Pair ◽  
Ternary Oxide ◽  
Shear Effect ◽  
Ab Initio Study ◽  
Tio6 Octahedra

Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine

1992 ◽  
Vol 254 ◽  
pp. 271-277 ◽  
Author(s):  
M.F. Tufró ◽  
R.H. Contreras ◽  
J.C. Facelli
Keyword(s):  
Ab Initio ◽  
Proximity Effect ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Nitrogen Lone Pair

scholarly journals Drastic changes of electronic structure and crystal chemistry upon oxidation of SnII2TiO4E2 into SnIV2TiO6: An ab initio study

2016 ◽  
Vol 59 ◽  
pp. 25-31 ◽  
Author(s):  
Samir F. Matar ◽  
Mario Maglione ◽  
Michel Nakhl ◽  
Charbel N. Kfoury ◽  
Jean Etourneau
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Crystal Chemistry ◽  
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

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

Ab initio study on the lone pair contributions to the infrared intensities of ammonia

1980 ◽  
Vol 72 (6) ◽  
pp. 3658-3662 ◽  
Author(s):  
W. M. A. Smit ◽  
T. van Dam
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Infrared Intensities
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