scholarly journals Metallic Metal–Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations

2018 ◽  
Vol 9 (16) ◽  
pp. 4562-4569 ◽  
Author(s):  
Yuping He ◽  
Ekin D. Cubuk ◽  
Mark D. Allendorf ◽  
Evan J. Reed
Keyword(s):  
Machine Learning ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Learning Methods ◽  
Machine Learning Methods ◽  
Metal Organic

scholarly journals Robust FCC solute diffusion predictions from ab-initio machine learning methods

2017 ◽  
Vol 134 ◽  
pp. 160-165 ◽  
Author(s):  
Henry Wu ◽  
Aren Lorenson ◽  
Ben Anderson ◽  
Liam Witteman ◽  
Haotian Wu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Ab Initio ◽  
Solute Diffusion ◽  
Learning Methods ◽  
Machine Learning Methods

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

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