Adsorption Sites and Binding Nature of CO2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study

2010 ◽  
Vol 1 (13) ◽  
pp. 1946-1951 ◽  
Author(s):  
Hui Wu ◽  
Jason M. Simmons ◽  
Gadipelli Srinivas ◽  
Wei Zhou ◽  
Taner Yildirim
Keyword(s):  
Neutron Diffraction ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
Adsorption Sites ◽  
First Principles Study ◽  
Metal Organic

Toward Efficient Drug Delivery through Suitably Prepared Metal–Organic Frameworks: A First-Principles Study

2014 ◽  
Vol 118 (17) ◽  
pp. 8885-8890 ◽  
Author(s):  
Emmanuel N. Koukaras ◽  
Tamsyn Montagnon ◽  
Pantelis Trikalitis ◽  
Dimitrios Bikiaris ◽  
Aristides D. Zdetsis ◽  
...  
Keyword(s):  
Drug Delivery ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
First Principles Study ◽  
Metal Organic

Robust spin manipulation in 2D organometallic Kagome lattices: a first-principles study

2020 ◽  
Vol 22 (19) ◽  
pp. 11045-11052
Author(s):  
Peng Wang ◽  
Xue Jiang ◽  
Jun Hu ◽  
Biao Wang ◽  
Tingwei Zhou ◽  
...  
Keyword(s):  
First Principles ◽  
Room Temperature ◽  
Metal Organic Frameworks ◽  
Spin Manipulation ◽  
First Principles Study ◽  
Metal Organic

Room temperature ferromagnetic spintronic materials are screened out in 2D metal organic frameworks with Kagome lattices.

Structural, electronic and magnetic properties of metal–organic-framework perovskites [AmH][Mn(HCOO)3]: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (54) ◽  
pp. 48779-48787 ◽  
Author(s):  
Xiangjian Wang ◽  
Gaoyang Gou ◽  
Dawei Wang ◽  
Haiyan Xiao ◽  
Yang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Metal Organic

Novel multiferroic Metal–Organic-Frameworks (MOFs) [AmH][M(HCOO)3] are investigated in structural, electronic and magnetic properties using density functional theory.

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