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 Extension of the Universal Force Field to Metal–Organic Frameworks

2014 ◽  
Vol 10 (2) ◽  
pp. 880-891 ◽  
Author(s):  
Matthew A. Addicoat ◽  
Nina Vankova ◽  
Ismot Farjana Akter ◽  
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

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.

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