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We have used Mollet-plesset perturbation theory to find the dispersion interaction between different gases (O2, H2, CH4 and others) with other molecules and materials. We are focused on organic linkers and metals used for Covalent Organic Frameworks (COFs) and Metal Organic Frameworks (MOFs). We used these calculations to develop first principles van der Waals Force Fields.
Because we are interested in dispersion interactions as well as the electronic structure of molecules and materials, we have implemented DFT with dispersion corrections, more specificaly we have used the M06 type functionals to capture the dispersion forces between different molecules and transition metals