Intermolecular Interactions

Computer simulations require accurate representations of intermolecular interactions. In collaboration with the Johnson group at Dalhousie University, we are developing new representations of intermolecular interactions that describe dispersion interactions in matter more realistically.

  1. Walters, E., Mohebifar, M., Johnson, E.R., Rowley, C. N., Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model,  J. Phys. Chem B. 2018,  doi: 10.1021/acs.jpcb.8b02814
  2. Mohebifar, M., Johnson, E.R., Rowley, C. N. J. Chem. Theory Comput., 2017, doi10.1021/acs.jctc.7b00522