scholarly journals Characterization of theTiSiO4structure and its pressure-induced phase transformations: Density functional theory study

2009 ◽  
Vol 80 (9) ◽  
Author(s):  
L. Gracia ◽  
A. Beltrán ◽  
D. Errandonea
Keyword(s):  
Density Functional Theory ◽  
Phase Transformations ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Synthesis and Characterization of New Five-Coordinate Platinum Nitrosyl Derivatives: Density Functional Theory Study of Their Electronic Structure

2003 ◽  
Vol 9 (17) ◽  
pp. 4094-4105 ◽  
Author(s):  
Irene Ara ◽  
Juan Forniés ◽  
María Angeles García-Monforte ◽  
Babil Menjón ◽  
Rosa María Sanz-Carrillo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Synthesis And Characterization ◽  
Density Functional Theory Study ◽  
Functional Theory

Infrared Characterization of Hydroxyl Groups on MgO:  A Periodic and Cluster Density Functional Theory Study

2007 ◽  
Vol 129 (20) ◽  
pp. 6442-6452 ◽  
Author(s):  
Céline Chizallet ◽  
Guylène Costentin ◽  
Michel Che ◽  
Françoise Delbecq ◽  
Philippe Sautet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydroxyl Groups ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Cluster Density
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