Electrostatic potential fitted partial atomic charges from periodic DFT calculations. For more details see our original paper: Campañá, C.; Mussard, B.; Woo, T.K.”Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional” Journal of Chemical Theory and Computation, 2009, 5, 2866-2878.
The REPEAT Code can be downloaded here: Repeat.tar.gz
A statically linked openMP binary for x86 Linux is also available: repeat.x.gz This executable has only been tested on a handful of systems so no guarantee it will run on your system. You can modify the $OMP_NUM_THREADS environment variable to change the number of cores it uses at run time.
Web-Based guidance for Metal Organic Frameworks synthesis via an extensive database of Hypophetical MOFs. MOFs search via SBUs, Geometric Features , Functional Groups , Adsorption Properties. Exact, substructure, and similarity search for Organic SBUs via SMILES.
Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks. M. Fernandez ,T. K. Woo , C. E. Wilmer and R. Q. Snurr. Journal of Physiscal Chemistry C, 2013, 117 (15), 7681–7689.