scholarly journals Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

2018 ◽  
Vol 39 (16) ◽  
pp. 999-1011 ◽  
Author(s):  
Louis Vanduyfhuys ◽  
Steven Vandenbrande ◽  
Jelle Wieme ◽  
Michel Waroquier ◽  
Toon Verstraelen ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Force Field ◽  
Metal Organic Frameworks ◽  
Mechanical And Thermal Properties ◽  
Metal Organic ◽  
Improved Accuracy

scholarly journals Extension of the Universal Force Field for Metal–Organic Frameworks

2016 ◽  
Vol 12 (10) ◽  
pp. 5215-5225 ◽  
Author(s):  
Damien E. Coupry ◽  
Matthew A. Addicoat ◽  
Thomas Heine
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Universal Force Field ◽  
Metal Organic

Introduction of an organic acid phase changing material into metal–organic frameworks and the study of its thermal properties

2016 ◽  
Vol 4 (20) ◽  
pp. 7641-7649 ◽  
Author(s):  
Yi Luan ◽  
Ming Yang ◽  
Qianqian Ma ◽  
Yue Qi ◽  
Hongyi Gao ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Organic Acid ◽  
Metal Organic Frameworks ◽  
Impregnation Method ◽  
The Matrix ◽  
Metal Organic

A facile solution impregnation method to access a novel type of shape-stabilized PCM employing metal–organic frameworks as the matrix.

scholarly journals Hypervalent organoiodine(v) metal–organic frameworks: syntheses, thermal studies and stoichiometric oxidants

2020 ◽  
Vol 49 (16) ◽  
pp. 5167-5174
Author(s):  
Macguire R. Bryant ◽  
Christopher Richardson
Keyword(s):  
Thermal Properties ◽  
Thermal Studies ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Zirconium Metal

Hypervalent organoiodine(v) zinc and zirconium metal–organic frameworks are produced post-synthetically and studied for their thermal properties and as recyclable heterogeneous reagent oxidants.

scholarly journals Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

2017 ◽  
Vol 8 (2) ◽  
pp. 357-363 ◽  
Author(s):  
Peter G. Boyd ◽  
Seyed Mohamad Moosavi ◽  
Matthew Witman ◽  
Berend Smit
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Materials Properties ◽  
Metal Organic

Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

2015 ◽  
Vol 119 (6) ◽  
pp. 3143-3152 ◽  
Author(s):  
Jesse G. McDaniel ◽  
Song Li ◽  
Emmanouil Tylianakis ◽  
Randall Q. Snurr ◽  
J. R. Schmidt
Keyword(s):  
Force Field ◽  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Frameworks ◽  
Field Performance ◽  
Gas Uptake ◽  
Metal Organic
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