Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000

2018 ◽  
Vol 20 (3) ◽  
pp. 1778-1786 ◽  
Author(s):  
Xin-Ping Wu ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Quantum Mechanical ◽  
Mechanical Method ◽  
Metal Organic

A force field is presented for NU-1000 and tested by electronically embedded QM/MM calculations, which yield accurate structures and relative energies for various proton topologies.

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>

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

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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