Babak Farhadi Jahromi
My work as a PhD student consists both of material-specific research, my main interest there being metal-organic frameworks (MOFs) with exotic properties, and method development, where I try to improve upon the existing formulation of the MOF-FF force field. I'm particularly interested in multiferroic MOFs and MOFs that exhibit absorption-induced guest-molecule-specific dielectric responses that could possibly be used in sensing applications. My contribution to the development of MOF-FF lies in the implementation of fluctuating atomic charge models and efficient parameterization schemes for these, which you can read about in the link below. Furthermore I maintain the MOFplus parameter database for MOF-FF and upload fitted parameters if needed.
The “Atom-condensed Kohn-Sham DFT approximation to second order” (ACKS2) model developed by Verstraelen tackles the problem of overpolarization and conductor-ike behavior of the EEM method by expanding the energy expression to include kinetic energy terms instead of just focusing on the electrostatic contributions. (read more)