Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS)

2008 ◽  
Vol 112 (29) ◽  
pp. 10960-10967 ◽  
Author(s):  
A. J. Devey ◽  
R. Grau-Crespo ◽  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Iron Sulfide ◽  
Interatomic Potential ◽  
Surface Structures ◽  
Functional Theory ◽  
Potential Study ◽  
Structures And Properties

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pp. 121-128 ◽  
Author(s):  
Tao YANG ◽  
Xiao-dong WEN ◽  
Jun REN ◽  
Yong-wang LI ◽  
Jian-guo WANG ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Structures ◽  
Density Functional Theory Study ◽  
Functional Theory

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Vol 53 (8) ◽  
pp. 1746-1753 ◽  
Author(s):  
Xue Wang ◽  
Gang Sun ◽  
ShiLing Sun ◽  
ChunGuang Liu ◽  
YongQing Qiu ◽  
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Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Free ◽  
Structures And Properties

scholarly journals Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks

2015 ◽  
Vol 3 (44) ◽  
pp. 22432-22440 ◽  
Author(s):  
Dalar Nazarian ◽  
P. Ganesh ◽  
David S. Sholl
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Test Set ◽  
Robust Test ◽  
Structures And Properties ◽  
Metal Organic

Developed a robust test set of MOF materials and systematically benchmarked their properties with a broad range of DFT calculations.

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