Heats of Adsorption of CO and CO2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)

2011 ◽  
Vol 115 (44) ◽  
pp. 21777-21784 ◽  
Author(s):  
Loredana Valenzano ◽  
Bartolomeo Civalleri ◽  
Kaido Sillar ◽  
Joachim Sauer
Keyword(s):  
Metal Organic Frameworks ◽  
Quantum Mechanical ◽  
Heats Of Adsorption ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Metal Organic ◽  
Adsorption Of Co

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>

Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

2007 ◽  
Vol 106 (2-3) ◽  
pp. 394-398 ◽  
Author(s):  
Yu-Hua Guo ◽  
Min Pu ◽  
Hua-Feng Li ◽  
Ling-Yan Liu ◽  
Biao-Hua Chen
Keyword(s):  
Quantum Mechanical ◽  
Catalytic Isomerization ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

2011 ◽  
Vol 130 (4-6) ◽  
pp. 965-979 ◽  
Author(s):  
Anoja Pushpamali Wickrama Arachchilage ◽  
Yong Wang ◽  
Feng Wang
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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