Software

 

REPEAT

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 Computation20095, 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.

MOFfinder

Web-Based guidance for Metal Organic Frameworks synthesis via an extensive database of Hypophetical MOFs. MOFs search via SBUsGeometric Features , Functional Groups Adsorption Properties. Exact, substructure, and similarity search for Organic SBUs via SMILES.

FAPS

MOFIA

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.