scholarly journals Computational Study of Propylene and Propane Binding in Metal–Organic Frameworks Containing Highly Exposed Cu+ or Ag+ Cations

2014 ◽  
Vol 118 (17) ◽  
pp. 9086-9092 ◽  
Author(s):  
Ki Chul Kim ◽  
Chang Yeon Lee ◽  
David Fairen-Jimenez ◽  
SonBinh T. Nguyen ◽  
Joseph T. Hupp ◽  
...  
Keyword(s):  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic

The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal–organic frameworks

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26735-26748 ◽  
Author(s):  
Saumitra Saha ◽  
Udo Becker
Keyword(s):  
Optical Properties ◽  
Detailed Analysis ◽  
Computational Methods ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
First Time

A series of uranyl containing aliphatic dicarboxylate structures is studied using computational methods. Our computational study provides a detailed analysis of these MOFs and explores the effect of linkers on their properties for the first time.

scholarly journals Connecting defects and amorphization in UiO-66 and MIL-140 metal–organic frameworks: a combined experimental and computational study

2016 ◽  
Vol 18 (3) ◽  
pp. 2192-2201 ◽  
Author(s):  
Thomas D. Bennett ◽  
Tanya K. Todorova ◽  
Emma F. Baxter ◽  
David G. Reid ◽  
Christel Gervais ◽  
...  
Keyword(s):  
Ball Milling ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Bond Breaking ◽  
Metal Organic ◽  
Metal Ligand ◽  
Ligand Bond

Ball-milling amorphization of UiO-66, MIL-140B and MIL-140C was observed to proceed by metal–ligand bond breaking, and linked to the generation of successive defects.

Computational study of the carbonyl–ene reaction between formaldehyde and propylene encapsulated in coordinatively unsaturated metal–organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn)

2019 ◽  
Vol 21 (5) ◽  
pp. 2783-2789 ◽  
Author(s):  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Dft Calculations ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Ene Reaction ◽  
Metal Organic ◽  
Cu And Zn

The formaldehyde encapsulation and the carbonyl–ene reaction over the metal–organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn) is investigated by means of DFT calculations.

Machine Learning-Aided Computational Study of Metal–Organic Frameworks for Sour Gas Sweetening

2020 ◽  
Vol 124 (50) ◽  
pp. 27580-27591
Author(s):  
Eun Hyun Cho ◽  
Xuepeng Deng ◽  
Changlong Zou ◽  
Li-Chiang Lin
Keyword(s):  
Machine Learning ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Gas Sweetening ◽  
Metal Organic ◽  
Sour Gas

A Combined Experimental and Computational Study on the Stability of Nanofluids Containing Metal Organic Frameworks

2015 ◽  
Vol 119 (29) ◽  
pp. 8992-8999 ◽  
Author(s):  
Harsha V. R. Annapureddy ◽  
Satish K. Nune ◽  
Radha Kishan Motkuri ◽  
B. Peter McGrail ◽  
Liem X. Dang
Keyword(s):  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
The Stability
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