Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

2007 ◽  
Vol 28 (7) ◽  
pp. 1169-1176 ◽  
Author(s):  
Maxim Tafipolsky ◽  
Saeed Amirjalayer ◽  
Rochus Schmid
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Mm3 Force Field ◽  
Organic Framework

Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

2012 ◽  
Vol 8 (9) ◽  
pp. 3217-3231 ◽  
Author(s):  
L. Vanduyfhuys ◽  
T. Verstraelen ◽  
M. Vandichel ◽  
M. Waroquier ◽  
V. Van Speybroeck
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Flexible Metal ◽  
Organic Framework

scholarly journals Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (25) ◽  
pp. 14260-14267 ◽  
Author(s):  
Gemechis D. Degaga ◽  
Ravindra Pandey ◽  
Chansi Gupta ◽  
Lalit Bharadwaj
Keyword(s):  
Ab Initio ◽  
Electronic Property ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Metal Organic ◽  
Organic Framework

The structure–property relationships of pristine and functionalized Zn-BTC (Zn3(BTC)2) metal–organic frameworks are investigated.

Investigating gas sorption in an rht-metal–organic framework with 1,2,3-triazole groups

2017 ◽  
Vol 19 (43) ◽  
pp. 29204-29221 ◽  
Author(s):  
Katherine A. Forrest ◽  
Tony Pham ◽  
Brian Space
Keyword(s):  
Force Field ◽  
Metal Organic Framework ◽  
Sorption Mechanism ◽  
Gas Sorption ◽  
Polarizable Force Field ◽  
Metal Organic ◽  
Organic Framework

Detailed insights into the CO2 and H2 sorption mechanism in an rht-metal–organic framework were obtained through simulations using a classical polarizable force field.

Ab Initio Prediction of Metal-Organic Framework Structures

2020 ◽  
Vol 32 (13) ◽  
pp. 5835-5844 ◽  
Author(s):  
James P. Darby ◽  
Mihails Arhangelskis ◽  
Athanassios D. Katsenis ◽  
Joseph M. Marrett ◽  
Tomislav Friščić ◽  
...  
Keyword(s):  
Ab Initio ◽  
Metal Organic Framework ◽  
Ab Initio Prediction ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics

2020 ◽  
Vol 32 (18) ◽  
pp. 8004-8011
Author(s):  
Romain Gaillac ◽  
Pluton Pullumbi ◽  
Thomas D. Bennett ◽  
François-Xavier Coudert
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Ab Initio Molecular Dynamics ◽  
Structure Of Metal ◽  
Metal Organic ◽  
Organic Framework

A force field for dynamic Cu-BTC metal-organic framework

2010 ◽  
Vol 17 (2) ◽  
pp. 227-234 ◽  
Author(s):  
Lei Zhao ◽  
Qingyuan Yang ◽  
Qintian Ma ◽  
Chongli Zhong ◽  
Jianguo Mi ◽  
...  
Keyword(s):  
Force Field ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework
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