Periodic NBO code

We have generalized the Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry.  We have created interfaces with the VASP and CRYSTAL software packages to transform their standard output into a format readable by the NBO code. 


Micki: Microkinetic Modeling Code

We have created a microkinetic modeling code written in python to analyze complex, heterogeneously catalyzed chemical reactions based upon first-principles calculations.


Monte Carlo Simulation Code and Lattice Model Code

Our general and fully-functional MC code is tailored for polarizable force fields by employing hybrid MD/MC type moves, and incorporates fast particle-mesh Ewald (PME) treatment of all long-range interactions (Coulomb, R-6, R-8, R-10, etc.).  Our lattice model code can be used to quickly compute gas adsorption isotherms in nano-porous materials (MOFs), by mapping an atomistic model to a lattice free energy grid, and then running a fast lattice MC simulation to get the isotherm.