Documentation
The details of the algorithms implemented in Zeo++ are described in the following publications:
- Zeo++'s core functions: T.F. Willems, C.H. Rycroft, M. Kazi, J.C. Meza, and M. Haranczyk, Algorithms and tools for high-throughput geometry- based analysis of crystalline porous materials, Microporous and Mesoporous Materials, 149 (2012) 134-141, doi:10.1016/j.micromeso.2011.08.020.
- Diversity selection and Voronoi holograms: R.L. Martin, B. Smit, and M. Haranczyk, Addressing challenges of identifying geometrically diverse sets of crystalline porous materials, J. Chem. Information and Modelling, doi:10.1021/ci200386x.
- Pore size distributions and stochastic ray tracing: M. Pinheiro, R.L. Martin, C.H. Rycroft, A. Jones, E. Iglesia, and M. Haranczyk, Characterization and comparison of pore landscapes in crystalline porous materials , Journal of Molecular Graphics and Modeling 44 (2013) 208-219 DOI: 10.1016/j.jmgm.2013.05.007.
- High-accuracy Voronoi calculations: M. Pinheiro, R.L. Martin, C.H. Rycroft, M. Haranczyk, High accuracy geometric analysis of crystalline porous materials, CrystEngComm 15 (2013) 7531-7538 DOI: 10.1039/C3CE41057A .
- Probe-occupiable volume calculations: D. Ongari, P. Boyd, S. Barthel, M. Witman, M. Haranczyk, B. Smit, Accurate Characterization of the Pore Volume in Microporous Crystalline Materials, Langmuir in press
- MOF/COF structure assembly: R.L. Martin, M. Haranczyk, Structure Models of Crystalline Porous Polymers: Construction, Characterization and Design, Crystal Growth and Design 14 (2014) 2431-2440 DOI: 10.1021/cg500158c.
The details of the underlying Voro++ library can be found here