Long range van der Waals density functional: Dimers involving alkali-metal, alkaline-earth-metal, and noble-gas atoms

2005 ◽  
Vol 72 (3) ◽  
Author(s):  
N. A. Lima ◽  
M. J. Caldas
Keyword(s):  
Alkali Metal ◽  
Long Range ◽  
Density Functional ◽  
Alkaline Earth ◽  
Noble Gas ◽  
Van Der Waals ◽  
Earth Metal ◽  
Alkaline Earth Metal

Na1.7Li0.3BaZn7(TeO6)3: The first mixed alkali metal and alkaline earth metal zinc tellurate

2021 ◽  
Vol 123 ◽  
pp. 108363
Author(s):  
Ting Zhang ◽  
Jing-Jing Zheng ◽  
Shi-Chao Cheng ◽  
Jun-Wei Feng ◽  
Chun-Yan Bai
Keyword(s):  
Alkali Metal ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Mixed Alkali

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

Structure, stability and intramolecular interaction of M(N5)2(M = Mg, Ca, Sr and Ba) : a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21823-21830 ◽  
Author(s):  
Xueli Zhang ◽  
Junqing Yang ◽  
Ming Lu ◽  
Xuedong Gong
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Intramolecular Interaction ◽  
Earth Metal ◽  
Structure Stability ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
The Density Functional Theory

The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.

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