TY - JOUR
T1 - Extension of the Universal Force Field for Metal-Organic Frameworks
AU - Coupry, Damien E.
AU - Addicoat, Matthew A.
AU - Heine, Thomas
N1 - Publisher Copyright:
© 2016 American Chemical Society.
Copyright:
Copyright 2016 Elsevier B.V., All rights reserved.
PY - 2016/10/11
Y1 - 2016/10/11
N2 - We have extended the Universal Force Field for Metal-Organic Frameworks (UFF4MOF) to cover all moieties present in the most extensive framework library to date, i.e., the Computation-Ready Experimental (CoRE) database (Chem. Mater. 2014, 26, 6185). Thus, we have extended the parameters to include the fourth and fifth row transition metals, lanthanides, and an additional atom type for sulfur, while the parameters of original UFF and of UFF4MOF are not modified. Employing the new parameters significantly enlarges the number of structures that may be subjected to a UFF calculation, i.e., more than doubling accessible MOFs of the CoRE structures and thus reaching over 99% of CoRE structure coverage. In turn, 95% of optimized cell parameters are within 10% of their experimental values. We contend these parameters will be most useful for the generation and rapid prototyping of hypothetical MOF structures from SBU databases.
AB - We have extended the Universal Force Field for Metal-Organic Frameworks (UFF4MOF) to cover all moieties present in the most extensive framework library to date, i.e., the Computation-Ready Experimental (CoRE) database (Chem. Mater. 2014, 26, 6185). Thus, we have extended the parameters to include the fourth and fifth row transition metals, lanthanides, and an additional atom type for sulfur, while the parameters of original UFF and of UFF4MOF are not modified. Employing the new parameters significantly enlarges the number of structures that may be subjected to a UFF calculation, i.e., more than doubling accessible MOFs of the CoRE structures and thus reaching over 99% of CoRE structure coverage. In turn, 95% of optimized cell parameters are within 10% of their experimental values. We contend these parameters will be most useful for the generation and rapid prototyping of hypothetical MOF structures from SBU databases.
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U2 - 10.1021/acs.jctc.6b00664
DO - 10.1021/acs.jctc.6b00664
M3 - Article
AN - SCOPUS:84991320839
VL - 12
SP - 5215
EP - 5225
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 10
ER -