References

Here you can find a sorted list of (commented) papers on the general topics of MOF structure predicition, force fields for MOFs, topologies and more ...

1. "Force-field prediction of materials properties in metal-organic frameworks"
Peter G Boyd, Seyed Mohamad Moosavi, Matthew Witman, Berend Smit, The journal of physical chemistry letters 2017, 8, 357-363.
DOI:10.1021/acs.jpclett.6b02532
2. "The Impact of Mesopores on the Mechanical Stability of HKUST-1: A Multiscale Investigation"
Johannes P. Dürholt, Julian Keupp, Rochus Schmid, European Journal of Inorganic Chemistry 2016, None, None.
DOI:10.1002/ejic.201600566
3. "Coarse graining of force fields for metal–organic frameworks"
Johannes P. Dürholt, Raimondas Galvelis, Rochus Schmid, Dalton Transactions 2016, 45, 4370-4379.
DOI:10.1039/C5DT03865K
4. "Extension of the universal force field for metal–organic frameworks"
Damien E. Coupry, Matthew A. Addicoat, Thomas Heine, Journal of chemical theory and computation 2016, 12, 5215-5225.
DOI:10.1021/acs.jctc.6b00664
5. "Isoreticular isomerism in 4,4-connected paddle-wheel metal-organic frameworks: structural prediction by the reverse topological approach"
Sareeya Bureekaew, Vishal Balwani, Saeed Amirjalayer, Rochus Schmid, CrystEngComm 2015, 17, 344.
DOI:10.1039/C4CE01574F
6. "Two Metal-Organic Frameworks with a Tetratopic Linker: Solvent-Dependent Polymorphism and Postsynthetic Bromination"
Daniela Frahm, Frank Hoffmann, Michael Fröba, Cryst. Growth Des. 2014, 14, 1719-1725.
DOI:10.1021/cg4018536
7. "Hypothetical 3D-periodic covalent organic frameworks: exploring the possibilities by a first principles derived force field"
Sareeya Bureekaew, Rochus Schmid, CrystEngComm 2013, 48, 1551.
DOI:10.1039/C2CE26473K
8. "MOF-FF – A flexible first-principles derived force field for metal-organic frameworks"
Sareeya Bureekaew, Saeed Amirjalayer, Maxim Tafipolsky, Christian Spickermann, Tapta Kanchan Roy, Rochus Schmid, physica status solidi (b) 2013, 250, 1128-1141.
DOI:10.1002/pssb.201248460
9. "JSME: a free molecule editor in JavaScript"
Bruno Bienfait, Peter Ertl, Journal of Cheminformatics 2013, 5, 24.
DOI:10.1186/1758-2946-5-24
10. "CIF: the computer language of crystallography"
I. David Brown, Brian McMahon, Acta Crystallographica Section B 2002, 58, 317-324.
DOI:10.1107/S0108768102003464
11. "Molecular mechanics parameters"
Norman L. Allinger, Xuefeng Zhou, John Bergsma, Journal of Molecular Structure: THEOCHEM 1994, 312, 69-83.
DOI:10.1016/S0166-1280(09)80008-0
12. "UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations"
Anthony K. Rappé, Carla J. Casewit, K. S. Colwell, William A. Goddard III, W. M. Skiff, Journal of the American chemical society 1992, 114, 10024-10035.
DOI:10.1021/ja00051a040
13. "Atomic charges derived from semiempirical methods"
Brent H. Besler, Kenneth M. Merz, Peter A. Kollman, Journal of Computational Chemistry 1990, 11, 431-439.
DOI:10.1002/jcc.540110404
14. "Molecular mechanics. The MM3 force field for hydrocarbons. 1"
Norman L. Allinger, Young H. Yuh, Jenn Huei Lii, J. Am. Chem. Soc. 1989, 111, 8551.
DOI:10.1021/ja00205a001