scholarly journals Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

2014 ◽  
Vol 10 (10) ◽  
pp. 4644-4652 ◽  
Author(s):  
Jessica K. Bristow ◽  
Davide Tiana ◽  
Aron Walsh
Keyword(s):  
Force Field ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Transferable Force Field

MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

2013 ◽  
Vol 250 (6) ◽  
pp. 1128-1141 ◽  
Author(s):  
Sareeya Bureekaew ◽  
Saeed Amirjalayer ◽  
Maxim Tafipolsky ◽  
Christian Spickermann ◽  
Tapta Kanchan Roy ◽  
...  
Keyword(s):  
Force Field ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
Metal Organic

First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal−Organic Frameworks

2010 ◽  
Vol 114 (34) ◽  
pp. 14402-14409 ◽  
Author(s):  
Maxim Tafipolsky ◽  
Saeed Amirjalayer ◽  
Rochus Schmid
Keyword(s):  
Force Field ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
Paddle Wheel ◽  
Metal Organic

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 Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

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